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# Generating functionals, consistency, and uniqueness in the integral equation theory of liquids

## I Introduction

Integral equation theories (IET) of the liquid state statistical mechanics are valuable tools for studying structural and thermodynamic properties of pairwise interacting fluid systems . Many of these approximations to the exact relation between pair potential and pair correlation functions have been proposed in the last half century, starting from the pioneering works  to the most refined and modern approximations  which may approach the accuracy of computer simulation with a negligible computational cost.

The functional method in statistical mechanics  provides the most general and sound starting point to introduce IET as approximations of the exact functional relations and it is the classical statistical mechanics counterpart of the quantum density functional theory.

Notwithstanding the success of present IET to describe the structure of simple one component systems, considerable work is still devoted to derive improved approximations which could accurately describe the thermodynamics as well. Also applications to non simple or multicomponent systems are still subject of current studies.

Actually, the description of thermodynamics is one weak point of IET approaches: reasonable and apparently harmless approximations to the potential-correlation relations usually result in a dramatically inconsistent thermodynamics where many, if not all, among the exact sum rules derived from statistical mechanics, are violated.

The problem of thermodynamic inconsistency, i.e. the inequivalence between different routes to thermodynamics, actually plagues the IET approach to the point that the degree of inconsistency between different formulae for the same quantity is used as an intrinsic measurement of the quality of a closure.

In the past, some discussion of the thermodynamic consistency appeared in the literature. Hypernetted chain approximation (HNC) was recognized as a closure directly derivable from an approximation for the free energy functional  , thus exhibiting consistency between the virial formula and the thermodynamic expression for the pressure. However, this limited consistency is not enough to guarantee a unique and faithful description of the phase diagram. Apart the problem of the remaining inconsistencies, the descriptions of the critical points and spinodal lines are seriously inadequate.

Extensive work on HNC  showed that in place of a true spinodal line, it is more appropriate to describe the numerical results as due to a region in the thermodynamic plane where no real solution of the integral equation exists. In particular, Belloni showed that the disappearance of the solution originates from a branching point where two solutions merge, instead than from a line of diverging compressibility. Thus, we have direct evidence that HNC may have multiple solutions, at least in part of the phase diagram.

Empirical improvements on HNC have been proposed  providing in many cases excellent results for one-component simple fluids. However, although reduced, the thermodynamic inconsistency problem remains and the multiple solution problem is completely untouched.

In this work we start an investigation of a new approach to IET directly addressing the two points of uniqueness of the solution and thermodynamic consistency. The basic idea is to constrain the search for new closures within the class of generating functionals which are strictly convex free energy functionals, thus enforcing the virial-energy consistency as well as the uniqueness of the solution.

In particular, in the present paper we try to answer the following questions: i) does at least one strictly convex free-energy functional of the pair correlation function exist? ii) what is the nature of the resulting spinodal line (if any), iii) what is the quality of the resulting thermodynamic and structural results? iv) does the simultaneous requirement of consistency and uniqueness automatically provide improved results?

As we will show, we have a positive answer for i), a thorough and interesting characterization for ii), some interesting indications for iii), and a partly negative answer for iv).

However, we can show that it is possible to exploit the control provided by the generating functional approach to easily generate new closures and we feel our procedure could be the basis of a more systematic approach to IET.

In section II we recall the connections between closures, generating functionals, thermodynamic consistency and uniqueness of solutions and we illustrate them in the well known case of HNC approximation. In section III we introduce two straightforward extensions of HNC intended to cure its problems. In Section IV numerical results are presented and discussed. In section V we show two possible improvements of the closures studied.

## II Thermodynamic consistency and uniqueness of the solution of integral equations

Since the work by Olivares and McQuarrie  it is known the general method to obtain the generating functional whose extremum with respect to variations of the direct ($`c(r)`$) or total ($`h(r)`$) correlation functions results in the closure relation, provided the Ornstein-Zernike equation is satisfied.

For example, if we have a closure of the form

$$\rho ^2c(r)=\mathrm{\Psi }\{h(r),\beta \varphi (r)\},$$
(2.1)
where $`\varphi (r)`$ is the pair interaction potential and $`\mathrm{\Psi }`$ is an arbitrary function, the functional

$`Q[h(r),\beta \varphi (r)]`$ $`=`$ $`{\displaystyle \frac{1}{2\beta \rho }}({\displaystyle }{\displaystyle \frac{d𝐤}{(2\pi )^3}}\{\rho h(k)\mathrm{ln}[1\rho h(k)]\}`$ (2.2)
$`{\displaystyle }d𝐫h(r){\displaystyle _0^1}dt\mathrm{\Psi }\{th(r),\beta \varphi (r)\}+\text{constant}),`$
is such that the extremum condition

$$\frac{\delta Q}{\delta h(r)}=0,$$
(2.3)
is equivalent to

$`\rho ^2h(r)=\mathrm{\Psi }\{h(r),\beta \varphi (r)\}+\rho {\displaystyle h(|𝐫𝐫^{}|)\mathrm{\Psi }\{h(r^{}),\beta \varphi (r^{})\}𝑑𝐫^{}}.`$ (2.4)
Olivares and McQuarrie also showed how to find the generating functional if the closure is expressed in the form

$$\rho ^2h(r)=\mathrm{\Psi }\{c(r),\beta \varphi (r)\}.$$
(2.5)
In appendix A we discuss the extension of their method to the case of a closure written as

$$\rho ^2c(r)=\mathrm{\Psi }\{\gamma (r),\beta \varphi (r)\},$$
(2.6)
where $`\gamma (r)=h(r)c(r)`$ is the indirect correlation function. Notice that most of the modern closures correspond to this last case.

The possibility of translating the original integral equation into an extremum problem allows to get an easy control on two important characteristics of the approximation: thermodynamic consistency between energy and virial routes to the thermodynamics and uniqueness of the solution.

Indeed, once we get the generating functional $`Q`$, due to the approximations induced by the closure, there is no guarantee that its value at the extremum is an excess free energy. In order to be a free energy, the functional should satisfy the condition

$$\frac{\delta Q}{\delta \varphi (r)}=\frac{\rho }{2}g(r),$$
(2.7)
where $`g(r)=h(r)+1`$ is the pair distribution function.

Even if this condition is not new, and mention to it is present in the literature , we discuss it in appendix B as well as its consequences on the thermodynamic consistency between the virial pressure and the density derivative of the free energy.

Another issue where the generating functional approach is useful is the problem of multiple solutions of the integral equations . In particular, the analysis of the convexity properties of the generating functional is a very powerful tool .

Let us illustrate this techniques in the case of HNC closure. It is well known  that the HNC equation with closure

$`c(r)=h(r)\mathrm{ln}\left[g(r)e^{\beta \varphi (r)}\right],`$ (2.8)
can be derived from the variational principle

$`{\displaystyle \frac{\delta [h]}{\delta h(r)}}=0,`$ (2.9)
where

$`[h]=_{OZ}[h]+_{HNC}[h],`$ (2.10)
with

$`\{\begin{array}{c}_{OZ}[h]={\displaystyle \frac{d𝐤}{(2\pi )^3}\{\rho \widehat{h}(k)\mathrm{ln}[1+\rho \widehat{h}(k)]\}},\hfill \\ \\ _{HNC}[h]=\rho ^2{\displaystyle 𝑑𝐫\left\{1+g(r)\left[\mathrm{ln}\left(g(r)e^{\beta \varphi (r)}\right)1\right]h^2(r)/2\right\}}.\hfill \end{array}`$ (2.14)
Let us call $`\overline{h}(r)`$ the extremum of $``$, solution of the variational principle (2.9). It can be shown (see appendix B) that, within an additive constant, $`[\overline{h}]/(2\beta \rho )`$ is the excess Helmholtz free energy per particle of the liquid. This ensure thermodynamic consistency between the route to the pressure going through the partial derivative of the free energy and the one going through the virial theorem (see appendix B). In addition, it allows to get a closed expression for the excess chemical potential without further approximations . This feature is highly desirable for applications of IET to the determination of the phase diagrams.

Moreover if we can prove that $``$, defined on some convex set of trial correlation functions $`D_c`$, is a strictly convex functional, then we know that if a solution to (2.9) exists, it corresponds to a minimum and is unique. A functional $``$ is strictly convex if for all $`y(r)D_c`$ and $`y(r)0`$, we have

$`A={\displaystyle y(r)\frac{\delta ^2[h]}{\delta h(r)\delta h(r^{})}y(r^{})𝑑𝐫𝑑𝐫^{}}>0.`$ (2.15)
We calculate the second functional derivatives as follows

$`\{\begin{array}{c}{\displaystyle \frac{\delta ^2_{OZ}[h]}{\delta h(r)\delta h(r^{})}}=\rho ^2{\displaystyle \frac{d𝐤}{(2\pi )^3}e^{i𝐤(𝐫+𝐫^{})}\frac{1}{[1+\rho \widehat{h}(k)]^2}},\hfill \\ \\ {\displaystyle \frac{\delta ^2_{HNC}[h]}{\delta h(r)\delta h(r^{})}}=\rho ^2\delta (𝐫𝐫^{})\left({\displaystyle \frac{1}{g(r)}}1\right).\hfill \end{array}`$ (2.19)
Recalling that the static structure factor $`S(k)=1+\rho \widehat{h}(k)`$, we find for $`A`$

$`A/\rho ^2={\displaystyle \frac{d𝐤}{(2\pi )^3}\frac{\widehat{y}^2(k)}{S^2(k)}}+{\displaystyle 𝑑𝐫y^2(r)\left(\frac{1}{g(r)}1\right)}.`$ (2.20)
Now, the most interesting results would be to show the strict convexity of the HNC functional over the convex set of all the admissible pair correlation functions (all the $`h(r)1`$ and properly decaying to zero at large distance.

However, this is not the case for HNC. It has not been possible to show the positive definiteness of equation (2.20) and it has been shown  that in some region of the thermodynamic plane HNC does exhibit multiple solutions.

The best we can do is to obtain a more limited result. Calling $`g_1=supg(r)`$ ($`g_1>1`$ is the height of the first peak of the pair distribution function) and using Parseval theorem, we find

$`A/\rho ^2>{\displaystyle \frac{d𝐤}{(2\pi )^3}\widehat{y}^2(k)\left(\frac{1}{S^2(k)}1+\frac{1}{g_1}\right)},`$ (2.21)
from which we deduce that $`A>0`$ on the following set of functions

$`D=\left\{h(r)\right|\mathrm{\hspace{0.17em}0}<S(k)<\sqrt{g_1/(g_11)}k\}.`$ (2.22)
We conclude that $``$ defined on any convex set of functions $`D_cD`$ is strictly convex. Near the triple point we are sure we are out from such set since the first peak of the pair distribution function for the Lennard-Jones fluid is $`g_13`$ , so that $`\sqrt{g_1/(g_11)}1.2`$. The first peak of the static structure factor is also close to 3. Then we are not inside $`D`$ and the HNC approximation may have multiple solutions .

Instead, if we are in the weak coupling regime, the previous conditions tells us that there is a range where the branch of solutions going to the perfect gas limit is unique and quite isolated from other solutions.

## III Extensions of HNC

The generating functional approach can be used in a systematic way to look for better closures. We think that this way, we can obtain a less empirical search method for improving closures.

In the following we report some preliminary analysis we have done. As a first test of our program, we have restricted our investigations to simple modifications of HNC functional. As we will discuss later, such a choice is certainly not optimal. However, we can learn enough to consider the approach worthwhile of further investigations and we feel the results are interesting in order to reveal more details about the characteristics of the solutions of the highly non linear IET.

### III.1 The HNC/H2 approximation

We want to modify the HNC closure in order to have an integral equation with a generating functional which is strictly convex without having to restrict its definition domain. We choose as our modified HNC (HNC/H2) closure

$`c(r)=h(r)\mathrm{ln}[g(r)]\beta \varphi (r)\alpha h^2(r),`$ (3.1)
with $`\alpha `$ a parameter to be determined. The new closure generating functional is

$`_{HNC/H2}[h]=\rho ^2{\displaystyle 𝑑𝐫\left\{1+g(r)\left[\mathrm{ln}\left(g(r)e^{\beta \varphi (r)}\right)1\right]h^2(r)/2+\alpha h^3(r)/3\right\}}.`$ (3.2)
Its second functional derivative with respect to $`h`$ is

$`{\displaystyle \frac{\delta ^2_{HNC/H2}[h]}{\delta h(r)\delta h(r^{})}}=\rho ^2\delta (𝐫𝐫^{})\left[{\displaystyle \frac{1}{g(r)}}1+2\alpha h(r)\right].`$ (3.3)
Recalling that $`h=g1`$ and $`g(r)>0`$ for all $`r`$, we see that for $`\alpha =1/2`$

$`{\displaystyle \frac{1}{g}}1+2\alpha h={\displaystyle \frac{(1g)^2}{g}}0g.`$ (3.4)
Then $`_{HNC/H2}`$ is a convex functional and since $`_{OZ}`$ is unchanged and strictly convex (see appendix C), their sum, the generating functional of the integral equation, is strictly convex.

Moreover $`\{_{OZ}[\overline{h}]+_{HNC/H2}[\overline{h}]\}/(2\beta \rho )`$ continues to be the excess Helmholtz free energy per particle of the liquid since equation (2.7) holds (see appendix B).

We have then an integral equation which is both thermodynamically consistent (the pressure calculated from the virial theorem coincides with that one calculated from the Helmholtz free energy) and with a solution which, when it exists, is unique.

### III.2 The HNC/H3 approximation

In the same spirit as in subsection III.1 we can try to add a term $`h^3`$ in the HNC/H2 closure

$`c(r)=h(r)\mathrm{ln}[g(r)]\beta \varphi (r)\alpha h^2(r)\gamma h^3(r),`$ (3.5)
with $`\alpha `$ and $`\gamma `$ parameters to be determined. We call this approximation HNC/H3. The closure generating functional is

$`_{HNC/H3}[h]=\rho ^2{\displaystyle 𝑑𝐫}`$ $`\{1+g(r)[\mathrm{ln}\left(g(r)e^{\beta \varphi (r)}\right)1]h^2(r)/2`$ (3.6)
$`+\alpha h^3(r)/3+\gamma h^4(r)/4\}.`$
Its second functional derivative with respect to $`h`$ is

$`{\displaystyle \frac{\delta ^2_{HNC/H3}[h]}{\delta h(r)\delta h(r^{})}}`$ $`=`$ $`\rho ^2\delta (𝐫𝐫^{})\left[{\displaystyle \frac{1}{g(r)}}1+2\alpha h(r)+3\gamma h^2(r)\right]`$ (3.7)
$`=`$ $`\rho ^2\delta (𝐫𝐫^{}){\displaystyle \frac{1g(r)}{g(r)}}\{12\alpha g(r)+3\gamma g(r)[1g(r)]\}.`$
In order to have the right hand side of this expression positive for $`g>0`$ the only choice we have is to set $`\alpha =1/2`$. In this way

$`(1g)[12\alpha g+3\gamma g(1g)]=(1g)^2(1+3\gamma g),`$ (3.8)
and we see that $`_{HNC/H3}`$ is a convex functional if we additionally choose $`\gamma >1/[3supg(r)]`$.

Once again $`\{_{OZ}[\overline{h}]+_{HNC/H3}[\overline{h}]\}/(2\beta \rho )`$ is the excess Helmholtz free energy per particle of the liquid and the thermodynamic consistency virial-free energy is ensured.

## IV Numerical results

To solve numerically the OZ plus closure system of nonlinear equations we used Zerah’ s algorithm  and Fourier transforms were done using fast Fourier transform. In the code we always work with adimensional thermodynamic variables $`T^{}=1/(\beta ϵ)`$, $`\rho ^{}=\rho \sigma ^3`$, and $`P^{}=P\sigma ^3/ϵ`$, where $`\sigma `$ and $`ϵ`$ are the characteristic length and characteristic energy of the system respectively. We always used 1024 grid points and a step size $`\mathrm{\Delta }r=0.025\sigma `$.

The thermodynamic quantities were calculated according to the statistical mechanics formulae for: the excess internal energy per particle

$`U^{exc}/N=2\pi \rho {\displaystyle _0^{\mathrm{}}}\varphi (r)g(r)r^2𝑑r,`$ (4.1)
the excess virial pressure

$`\beta P^v/\rho 1={\displaystyle \frac{2}{3}}\pi \beta \rho {\displaystyle _0^{\mathrm{}}}{\displaystyle \frac{d\varphi (r)}{dr}}g(r)r^3𝑑r,`$ (4.2)
the bulk modulus calculated from the compressibility equation

$`B_c={\displaystyle \frac{\beta }{\rho \chi _T}}={\displaystyle \frac{1}{S(k=0)}},`$ (4.3)
where $`\chi _T`$ is the isothermal compressibility, and the bulk modulus calculated from the virial equation

$`B_p=\beta {\displaystyle \frac{P^v}{\rho }}.`$
For the calculation of $`B_p`$ once $`g(r)`$ and $`c(r)`$ had been calculated, Lado’ s scheme for Fourier transforms  was used to determine $`\widehat{g}(k)/\rho `$. Even if slow, this allows us to explicitly calculate and later invert the coefficients matrix of the linear system of equations which enters the calculation of $`\widehat{g}(k)/\rho `$.

### IV.1 Inverse power potentials

The general form of the inverse power potential is

$`\varphi (r)=ϵ\left({\displaystyle \frac{\sigma }{r}}\right)^n,`$ (4.4)
where $`3<n<\mathrm{}`$. For this class of fluids the thermodynamics depends only from the dimensionless coupling parameter

$`z=(\rho \sigma ^3/\sqrt{2})(\beta ϵ)^{3/n}.`$ (4.5)
We performed our calculations on the $`n=12,6,4`$ fluids at the freezing point. We compared three kind of closures: the one of Rogers and Young  (RY) with thermodynamic consistency virial-compressibility and known to be very close to the simulation results, the hypernetted-chain (HNC) closure, and the HNC/H2 described in subsection III.1. In each case we compared our data with the Monte Carlo (MC) results of Hansen and Schiff .

#### IV.1.1 The inverse 12th power potential

The freezing point for this fluid is at $`z=0.813`$. The RY $`\alpha `$ parameter to achieve thermodynamic consistency at this value of $`z`$ is $`0.603`$.

In table i we compare various thermodynamic quantities (the excess internal energy per particle, the excess virial pressure, the bulk moduli) obtained from the RY, the HNC, and the HNC/H2 closures. In the MC calculation the excess virial pressure is 18.7 and the bulk modulus 72.7.

In figure 1 we compare the MC, the HNC, and the HNC/H2 results for the pair distribution function.

#### IV.1.2 The inverse 6th power potential

The freezing point for this fluid is at $`z=1.54`$. The RY $`\alpha `$ parameter to achieve thermodynamic consistency at this value of $`z`$ is $`1.209`$.

In table ii we compare various thermodynamic quantities (the excess internal energy per particle, the excess virial pressure, the bulk moduli) obtained from the RY, the HNC, and the HNC/H2 closures. In the MC calculation the excess virial pressure is 38.8 and the bulk modulus 110.1.

#### IV.1.3 The inverse 4th power potential

The freezing point for this fluid is at $`z=3.92`$. The RY $`\alpha `$ parameter to achieve thermodynamic consistency at this value of $`z`$ is $`1.794`$.

In table iii we compare various thermodynamic quantities (the excess internal energy per particle, the excess virial pressure, the bulk moduli) obtained from the RY, the HNC, and the HNC/H2 closures. In the MC calculation the excess virial pressure is 108.7 and the bulk modulus 156.

In figure 2 we compare the MC, the HNC, and the HNC/H2 results for the pair distribution function.

### IV.2 The spinodal line

In this subsection we study a pair potential with a minimum In particular we chose the Lennard-Jones potential

$`\varphi (r)=4ϵ\left[\left({\displaystyle \frac{\sigma }{r}}\right)^{12}\left({\displaystyle \frac{\sigma }{r}}\right)^6\right],`$ (4.6)
where $`ϵ`$ and $`\sigma `$ are positive parameters. The critical point for this fluid is at  $`T_c^{}=1.3120\pm 0.0007`$, $`\rho _c^{}=0.316\pm 0.001`$, and $`P_c^{}=0.1279\pm 0.0006`$.

Integral equations usually fail to have a solution at low temperature and intermediate densities, i.e. in the two-phases unstable region of the phase diagram. In particular it is well known that the HNC approximation is unable to reproduce the spinodal line, the locus of points of infinite compressibility in the phase diagram . This is due to the loss of solution as one approaches the unstable region on an isotherm from high or from low densities. The line of loss of solution, in the phase diagram, is called termination line. According to the discussion of section II, the loss of solution for the HNC approximation can be traced back to the loss of strict convexity of the generating functional . Indeed, using HNC approximation, we computed the bulk modulus from the compressibility equation $`B_c`$, on several isotherms as a function of the density. At low temperatures we found that both at high density and at low density we were unable to continue the isotherm at low values of $`B_c`$. Zerah’ s algorithm either could not get to convergence or it would converge at a non physical solution (with a pole in the structure factor at some finite wavevector $`k`$). Since HNC/H2 has, by construction, an always strictly convex generating functional, we expect it to be able to approximate a spinodal line (there should be no termination line).

In Figure 3 we show the behavior of $`B_c`$ on several isotherms as a function of density, calculated with the HNC/H2 approximation. We see that now there are no termination points. $`B_c`$ never becomes exactly zero and the low temperature isotherms develop a bump in the intermediate density region. The same plot for the bulk modulus calculated from the virial pressure $`B_p`$, shows that at low temperatures this bulk modulus indeed becomes zero along the isotherms both at high and low densities.

In figure 4 the pressure is plotted as a function of the density on several isotherms for the HNC/H2 approximation. Apart from the fact that we find negative pressures, the isotherms have a van der Waals like behavior.

The graphical analysis of the pressure plotted as a function of the chemical potential shows that the coexistence of the two phases (points where the curve crosses itself) is possible and is lost between $`T^{}=1.1`$ and $`T^{}=1.2`$. There generally are two points of coexistence.

## V Improving the closures

The numerical results for HNC/H2 exhibit interesting features as far as the coexistence region is concerned but show unambiguously a worst agreement with the MC structural data in correspondence with a marginal improvement in the thermodynamics.

We feel that the main problem is the difficulty of an accurate description of the bridge functions in terms of powers of the pair correlation function. Recent investigations on improved closures seem to point to the indirect correlation function $`\gamma (r)`$ or some renormalized version of it, as the best starting point for progress. However, before moving to more complex relations or functional dependences, we have explored two possible directions for improving the HNC/H2 closure. In the first approach we have tried to follow the MHNC approach by Lado et al. . In the second we have explored the possibilities of optimization offered by the numerical coefficient of the cubic term in the generating functional.

### V.1 Pseudo-bridge functions for HNC/H2

From the graphical analysis of the pair distribution function it is known  that $`g(r)`$ may be written as

$`g(r)=\mathrm{exp}(\beta \varphi (r)+\gamma (r)+B(r)),`$ (5.1)
where $`\gamma (r)=h(r)c(r)`$ is the sum of all the series type diagrams and $`B(r)`$ the sum of bridge type diagrams. If we take

$`B(r)={\displaystyle \frac{1}{2}}h^2(r)+G(r),`$ (5.2)
we have that our HNC/H2 approximation amounts to setting $`G(r)=0`$. Rosenfeld and Ashcroft  proposed that $`B(r)`$ should be essentially the same for all potentials $`\varphi (r)`$. We now make a similar proposal for the $`G`$ function and we will refer to it as pseudo bridge function. In the same spirit of the RHNC approximation of Lado  we will approximate $`G(r)`$ with the $`G`$ function of a short range (reference) potential $`\varphi _0(r)`$. Assuming known the properties of the reference system, we can calculate the $`G`$ function as follows

$`G_0(r)=\mathrm{ln}\left[g_0(r)e^{\beta \varphi _0(r)}\right]\gamma _0(r)+{\displaystyle \frac{1}{2}}h_0^2(r).`$ (5.3)
The reference HNC/H2 (RHNC/H2) approximation is then

$`g(r)=\mathrm{exp}(\beta \varphi (r)+\gamma (r){\displaystyle \frac{1}{2}}h^2(r)+G_0(r)).`$ (5.4)
An expression for the free energy functional can be obtained turning on the potential $`\varphi (r)`$ in two stages: first, from the noninteracting state to the reference potential $`\varphi _0(r)`$ and then from there to the full potential $`\varphi (r)`$. To this end we write

$`\varphi (r;\lambda _0,\lambda _1)=\lambda _0\varphi _0(r)+\lambda _1\mathrm{\Delta }\varphi (r),`$ (5.5)
with $`\mathrm{\Delta }\varphi (r)=\varphi (r)\varphi _0(r)`$. Following the same steps as in  we obtain for the excess free energy per particle

$`f^{exc}=f_1+f_2+f_3^{(0)}+\mathrm{\Delta }f_3`$ (5.6)
where the first two terms were already encountered in section II

$`\beta f_1`$ $`=`$ $`{\displaystyle \frac{1}{2}}\rho {\displaystyle 𝑑𝐫\left\{1+g(r)\left[\mathrm{ln}\left(g(r)e^{\beta \varphi (r)}\right)1\right]h^2(r)/2+h^3(r)/6\right\}},`$ (5.7)
$`\beta f_2`$ $`=`$ $`{\displaystyle \frac{1}{2\rho }}{\displaystyle \frac{d𝐤}{(2\pi )^3}\{\rho \widehat{h}(k)\mathrm{ln}[1+\rho \widehat{h}(k)]\}}.`$ (5.8)
The third term is assumed known

$`\beta f_3^{(0)}={\displaystyle \frac{1}{2}}\rho {\displaystyle 𝑑𝐫_0^1𝑑\lambda _0G(r;\lambda _0,0)\frac{g(r;\lambda _0,0)}{\lambda _0}}=\beta (f^{(0)}f_1^{(0)}f_2^{(0)}),`$ (5.9)
here $`f^{(0)}`$ is the excess free energy per particle of the reference system and $`f_1^{(0)},f_2^{(0)}`$ are defined as in equations (5.7), (5.8) for the reference potential and its corresponding correlation functions. The last term is

$`\beta \mathrm{\Delta }f_3={\displaystyle \frac{1}{2}}\rho {\displaystyle 𝑑𝐫_0^1𝑑\lambda _1G(r;1,\lambda _1)\frac{g(r;1,\lambda _1)}{\lambda _1}}.`$ (5.10)
According to our proposal, $`G`$ is insensitive to a change in potential from $`\varphi _0`$ to $`\varphi `$. We may then approximate this last term as follows

$`\beta \mathrm{\Delta }f_3{\displaystyle \frac{1}{2}}\rho {\displaystyle 𝑑𝐫G_0(r)[g(r)g_0(r)]}.`$ (5.11)
Now that we have the free energy we may consider it as a functional of both $`h(r)`$ and $`G_0(r)`$ and take its variation with respect to these functions. We find,

$`\beta \delta f^{exc}`$ $`=`$ $`{\displaystyle \frac{1}{2}}\rho {\displaystyle 𝑑𝐫\left\{c(r)h(r)+h^2(r)/2+\mathrm{ln}\left[g(r)e^{\beta \varphi (r)}\right]G_0(r)\right\}\delta h(r)}`$ (5.12)
$`{\displaystyle \frac{1}{2}}\rho {\displaystyle 𝑑𝐫[g(r)g_0(r)]\delta G_0(r)}.`$
It follows that the free energy is minimized when both the RHNC/H2 closure (equation (5.4)) is satisfied and when the following constraint

$`{\displaystyle 𝑑𝐫[g(r)g_0(r)]\delta G_0(r)}=0,`$ (5.13)
is fulfilled.

Taking the second functional derivative of $`f^{exc}`$ with respect to $`h(r)`$ we find that also this free energy is a strictly convex functional of the total correlation function. This property was lacking in the RHNC theory and constitutes the main feature of the RHNC/H2 closure. As already stressed in section III.1 it ensures that if a solution to the integral equation exists it has to be unique.

The constraint, as for RHNC, gives a certain thermodynamic consistency to the theory (see ). If we choose a hard sphere reference potential $`\varphi _0(r)=\varphi _0(r;\sigma )`$ which depends on the length scale $`\sigma `$, the optimum values of the parameters that makes the generating functional a free energy can be determined by the constraint (5.13) which becomes

$`{\displaystyle 𝑑𝐫[g(r)g_0(r)]\frac{G_0(r)}{\sigma }}=0,`$ (5.14)
However, neither the hard-sphere pseudo bridge functions nor some empirical attempt to model the unknown function via a Yukawa function provided useful results.

### V.2 Optimized HNC/H3 approximation

For $`\gamma =0`$ HNC/H3 reduces to HNC/H2. For $`\gamma >0`$ the first peak of the pair distribution function is dumped respect to the one of the pair distribution function calculated with HNC/H2. For $`\gamma <0`$ the first peak increases giving in general a better fit to the simulation data.

In figure 5 we compare the pair distribution function of the Lennard-Jones fluid near its triple point, calculated with a molecular dynamic simulation , the HNC/H2 approximation, the approximation HNC/H3 with $`\gamma =0.203`$ (at lower values of $`\gamma `$ Zerah’ s algorithm would fail to converge), and the approximation HNC/H3 with $`\gamma =0.1`$ (when the generating functional of HNC/H3 is still strictly convex). As we can see HNC/H3 fits the simulation data better than HNC/H2 even if the first peak is still slightly displaced to the left of the simulation data, a well known problem of the HNC approximation .

The best results are given by HNC/H3 with $`\gamma =0.203`$. Note that the HNC/H3 generating functional at this value of $`\gamma `$ is not strictly convex (strict convexity is lost for $`\gamma 1/9`$). The first peak of the static structure factor is at $`k\sigma 6.75`$ and has a magnitude of $`2.41`$, a quite low value for a liquid near the triple point. We have calculated the pressure and the internal energy. We found $`\beta P/\rho 3.87`$ and $`U^{exc}/(Nϵ)5.72`$ (very close to the HNC results $`\beta P/\rho 3.12`$ and $`U^{exc}/(Nϵ)5.87`$) to be compared with the simulation results  $`0.36`$ and $`6.12`$ respectively. The bulk moduli are $`B_c11.74`$ and $`B_p36.61`$ which shows that at the chosen value of $`\gamma `$ we do not have the thermodynamic consistency virial-compressibility and we do not improve on HNC inconsistency (using HNC we find $`B_c7.09`$ and $`B_p32.72`$).

## VI Conclusions

In this paper we have analyzed the relations between generating functionals, thermodynamic consistency and uniqueness of the solution of the integral equations of liquid state theory. We think that the requirement of deriving from a free energy and the uniqueness of the solution are two important ingredients to enforce in the quest for better closures. The former requirement is of course crucial to get virial-energy consistency. But it is also important to get integral equations able to provide a closed formula for the chemical potential without additional approximations. This last issue looks highly desirable for applications of IET to the determination of phase diagrams. The latter is certainly a useful constraint from the numerical point of view but it is also a very strong condition, probably able to avoid some non physical behavior in the coexistence region, although this point would deserve further investigation.

In this work, we have started an exploration of the capabilities of the combined requirement of consistency and uniqueness, starting with simple modifications to the HNC closure, corresponding to the addition of a square and a cubic power of $`h(r)`$ in the HNC functional. We found a couple of approximations (HNC/H$`2`$ and HNC/H$`3`$), which have built in the virial-free energy thermodynamic consistency and have a unique solution.

We numerically tested these closures on inverse power and the Lennard-Jones fluid. From the tests on the inverse power potential fluids one can see that the HNC/H2 approximation is comparable to HNC for the thermodynamic quantities and performs worst than RY and even HNC for structural properties. The tests on the Lennard-Jones fluid revealed as this approximation does not suffer from the presence of a termination line (present in HNC and almost all the existing closures). This allowed us to follow isotherms from the low density to the high density region and this behavior would be very useful in the study of the phase coexistence. However, the thermodynamic results show only a marginal improvement on HNC and the structure is definitely worse.

Our trials to improve HNC/H2 in the same spirit of the modified HNC approaches did not succeed. We feel that the main reason is in the difficulty of modeling the real bridge functions through a polynomial in the function $`h(r)`$. In this respect, approaches based on generating functionals depending on the indirect correlation function $`\gamma (r)`$ look more promising but we have not tried them yet.

Much better results for the structure are found with HNC/H3 as is shown in figure 5. However, probably for the same reasons just discussed, one has to renounce to have an approximation with a strictly convex generating functional depending on $`h(r)`$. The thermodynamics reproduced by HNC/H3 is not yet satisfactory: due to the slight left shift of the main peak of the $`g(r)`$ the calculated pressure misses the simulation result. Nonetheless the presence of the free parameter $`\gamma `$ in HNC/H3 leaves open the possibility of imposing the thermodynamic consistency virial-compressibility. If the value of the parameter needed to have the consistency is bigger than $`1/[3supg(r)]`$ then we would have an approximation which is completely thermodynamically consistent and have a unique solution. This strategy may eventually lead to discover that the price we have to pay to have a completely thermodynamically consistent approximation is the loss of strict convexity of the generating functional.

## Appendix A Appendix: Generating functionals of $`\gamma `$

Often in the numerical solution of the OZ plus closure integral equation use is made of the auxiliary function $`\gamma (r)=h(r)c(r)`$. Suppose that the closure relation can be written as

$`\rho ^2c(r)=\mathrm{\Psi }\{\gamma (r)\},`$ (A.1)
where $`\mathrm{\Psi }`$ is a local function of the function $`\gamma `$ and has a dependence on the value of the pair potential not explicitly shown.

We want to translate the integral equation into a variational principle involving functionals of $`\gamma (r)`$. Then we introduce a closure functional $`_{cl}[\gamma ]`$ such that

$`{\displaystyle \frac{\delta _{cl}[\gamma ]}{\delta \gamma (r)}}=\mathrm{\Psi }\{\gamma (r)\},`$ (A.2)
and an OZ functional $`_{OZ,c}[\gamma ]`$ such that, when $`c(r)`$ and $`\gamma (r)`$ satisfy the OZ equation, we have

$`{\displaystyle \frac{\delta _{OZ,c}[\gamma ]}{\delta \gamma (r)}}=\rho ^2c(r).`$ (A.3)
Then when both the closure and the OZ relations are satisfied, the functional $`=_{cl}+_{OZ,c}`$ is stationary with respect to variations of $`\gamma (r)`$, i.e.

$`{\displaystyle \frac{\delta [\gamma ]}{\delta \gamma (r)}}=0.`$ (A.4)
This is the variational principle sought.

Now, we want to find $`_{OZ,c}`$. The OZ equation in $`k`$ space is

$`\rho \widehat{c}^2(k)+\rho \widehat{\gamma }(k)\widehat{c}(k)\widehat{\gamma }(k)=0.`$ (A.5)
When we solve it for $`\widehat{c}`$ we find two solutions

$`\widehat{c}={\displaystyle \frac{\widehat{\mathrm{\Gamma }}\pm \sqrt{\widehat{\mathrm{\Gamma }}^2+4\widehat{\mathrm{\Gamma }}}}{2\rho }},`$ (A.6)
where $`\widehat{\mathrm{\Gamma }}(k)=\rho \widehat{\gamma }(k)`$ is always positive since

$`\widehat{\mathrm{\Gamma }}=\rho ^2\widehat{h}\widehat{c}=\rho ^2{\displaystyle \frac{\widehat{h}^2}{1+\rho \widehat{h}}}=\rho ^2{\displaystyle \frac{\widehat{h}^2}{S(k)}},`$ (A.7)
$`S(k)`$ being the liquid static structure factor which is positive definite for all $`k`$. Since $`\widehat{c}(k)`$ is a function which oscillates around 0, where $`\widehat{c}`$ is negative we have to choose the solution with the minus sign, where it is positive the one with the plus sign. In particular, if the isothermal compressibility of the liquid $`\chi _T`$, is smaller than the one of the ideal gas $`\chi _T^0`$, we have that

$`\widehat{c}(0)={\displaystyle \frac{1}{\rho }}\left(1{\displaystyle \frac{\chi _T^0}{\chi _T}}\right)<0,`$ (A.8)
and we have to start with the minus sign.

The functional we are looking for is then (see equation (30) in , with the constant set equal to zero)

$`_{OZ,c}[\gamma ]={\displaystyle _0^1}𝑑t{\displaystyle 𝑑𝐫\gamma (r)\frac{d𝐤}{(2\pi )^3}\frac{\rho }{2}e^{i𝐤𝐫}\left[t\widehat{\mathrm{\Gamma }}(k)+s_c(k)\sqrt{t^2\widehat{\mathrm{\Gamma }}^2(k)+4t\widehat{\mathrm{\Gamma }}(k)}\right]},`$ (A.9)
where $`s_c(k)`$ is $`+1`$ when $`\widehat{c}(k)0`$ and $`1`$ when $`\widehat{c}(k)<0`$. Rearranging the integrals and making the change of variable $`y=t\widehat{\mathrm{\Gamma }}`$ we find

$`_{OZ,c}[\gamma ]`$ $`=`$ $`{\displaystyle \frac{1}{2}}{\displaystyle \frac{d𝐤}{(2\pi )^3}_0^{\widehat{\mathrm{\Gamma }}(k)}𝑑y\left(y+s_c(k)\sqrt{y^2+4y}\right)}`$ (A.10)
$`=`$ $`{\displaystyle }{\displaystyle \frac{d𝐤}{(2\pi )^3}}\{\widehat{\mathrm{\Gamma }}^2/4+s_c(k)[(1+\widehat{\mathrm{\Gamma }}/2)\sqrt{\left(1+\widehat{\mathrm{\Gamma }}/2\right)^21}`$
$`\mathrm{ln}(1+\widehat{\mathrm{\Gamma }}/2+\sqrt{\left(1+\widehat{\mathrm{\Gamma }}/2\right)^21})]\}.`$
If the closure relation has the form

$`\rho ^2h(r)=\mathrm{\Psi }\{\gamma (r)\},`$ (A.11)
we can derive the corresponding functional using the same procedure. The final result is a functional $`_{OZ,h}[\gamma ]`$ which differs from (A.10) for a plus sign in front of the first term in the integral.

However, by examining their second functional derivatives, we notice that both $`_{OZ,c}[\gamma ]`$ and $`_{OZ,h}[\gamma ]`$ are not certainly convex or concave. Thus, any check of the convexity properties of generating functionals of the $`\gamma (r)`$ function should be done on the full functional.

## Appendix B Appendix: Thermodynamic consistency

For a homogeneous liquid interacting through a pair potential $`\varphi (r)`$, the Helmholtz free energy per particle $`f`$ can be considered a functional of $`\varphi `$. Indeed, in the canonical ensemble, one has

$`\beta f[\varphi ]=\beta f_0{\displaystyle \frac{1}{N}}\mathrm{ln}\left({\displaystyle \frac{1}{V^N}}{\displaystyle \mathrm{exp}\left[\beta \frac{1}{2}\underset{ij}{}\varphi (𝐫_{ij})\right]𝑑𝐫_1\mathrm{}𝑑𝐫_N}\right),`$ (B.1)
where $`f_0`$ is the free energy per particle of the ideal gas $`(\varphi =0)`$ and $`V`$ is the volume of the liquid. Taking the functional derivative with respect to $`\beta \varphi (r)`$ one finds

$`{\displaystyle \frac{\delta \beta f[\varphi ]}{\delta \beta \varphi (r)}}={\displaystyle \frac{\rho }{2}}g(r).`$ (B.2)
Imagine that we found a functional $`𝒜([h],[\varphi ],\rho ,\beta )`$ that has an extremum for those correlation functions that solve the OZ and the closure system of equations. Suppose further that such functional has the following property

$`{\displaystyle \frac{\delta \beta 𝒜}{\delta \beta \varphi (r)}}={\displaystyle \frac{\rho }{2}}g(r),`$ (B.3)
which can be rewritten more explicitly as follows

$`{\displaystyle \frac{\delta \beta 𝒜}{\delta \beta \varphi (r)}}|_{[h],\rho ,\beta }+{\displaystyle 𝑑𝐫^{}\frac{\delta \beta 𝒜}{\delta h(r^{})}}|_{[\varphi ],\rho ,\beta }{\displaystyle \frac{\delta h(r^{})}{\delta \beta \varphi (r)}}={\displaystyle \frac{\rho }{2}}g(r).`$ (B.4)
Evaluating this expression on the correlation function $`\overline{h}`$ solution of the OZ plus closure system of equations, which is an extremum for $`𝒜`$, we find

$`{\displaystyle \frac{\delta \beta 𝒜}{\delta \beta \varphi (r)}}|_{[\overline{h}],\rho ,\beta }={\displaystyle \frac{\rho }{2}}\overline{g}(r).`$ (B.5)
Then we can write

$`\beta 𝒜([\overline{h}],[\varphi ],\rho ,\beta )={\displaystyle 𝑑𝐫\frac{\delta \beta 𝒜}{\delta \beta \varphi (r)}}|_{[\overline{h}],\rho ,\beta }\beta \varphi (r)+𝒟([\overline{h}],\rho ,\beta ),`$ (B.6)
with $`𝒟`$ a functional independent of $`\varphi `$. Changing variables to adimensional ones, $`𝐫=𝐫^{}\rho ^{1/3}`$ and using equation (B.5) we find

$`\beta 𝒜([\overline{h}^{}],[\varphi ],\rho ,\beta )={\displaystyle \frac{1}{2}}{\displaystyle 𝑑𝐫^{}\overline{g}^{}(r^{})\beta \varphi (r^{}\rho ^{1/3})}+𝒟([\overline{h}^{}],\rho ,\beta ),`$ (B.7)
where we defined new distribution functions $`g^{}(r^{})=g(r^{}\rho ^{1/3})`$. If $`𝒟`$ has no explicit dependence on $`\rho `$ then one readily finds

$`\rho {\displaystyle \frac{\beta 𝒜([\overline{h}^{}],[\varphi ],\rho ,\beta )}{\rho }}`$ $`=`$ $`{\displaystyle \frac{\rho }{6}}{\displaystyle 𝑑𝐫^{}\overline{g}^{}(r^{})\beta \varphi ^{}(r^{}\rho ^{1/3})r^{}\rho ^{4/3}}`$ (B.8)
$`=`$ $`{\displaystyle \frac{\rho }{6}}{\displaystyle 𝑑𝐫\overline{g}(r)\beta \varphi ^{}(r)r}`$
$`=`$ $`\beta P^{exc}/\rho ,`$
where again we used the fact that $`𝒜`$ has an extremum for $`h=\overline{h}`$. We used a prime to denote a derivative with respect to the argument and $`P^{exc}`$ is the excess pressure of the liquid.

If $`𝒟`$ has no explicit dependence on $`\beta `$ we also find

$`{\displaystyle \frac{\beta 𝒜([\overline{h}^{}],[\varphi ],\rho ,\beta )}{\beta }}`$ $`=`$ $`{\displaystyle \frac{\rho }{2}}{\displaystyle 𝑑𝐫\overline{g}(r)\varphi (r)}`$ (B.9)
$`=`$ $`U^{exc}/N,`$
where $`U^{exc}`$ is the excess internal energy.

If $`𝒟`$ has no explicit dependence on both $`\beta `$ and $`\rho `$, $`𝒟([\overline{h}^{}],\rho ,\beta )=𝒟([\overline{h}^{}])`$, we conclude from equations (B.8) and (B.9) that

$`𝒜([\overline{h}^{}],[\varphi ],\rho ,\beta )=f^{exc}(\rho ,\beta )+\mathrm{constant},`$ (B.10)
where $`f^{exc}`$ is the excess free energy per particle of the fluid. Under these circumstances we see from equation (B.8) that we have thermodynamic consistency between the route to the pressure going through the partial derivative of the free energy and the route to the pressure going through the virial theorem.

## Appendix C Appendix: Strict convexity of $`_{OZ}[h]`$

It can be proven that the functional

$`_{OZ}[h]={\displaystyle \frac{d𝐤}{(2\pi )^3}\{\rho \widehat{h}(k)\mathrm{ln}[1+\rho \widehat{h}(k)]\}},`$ (C.1)
defined on the convex set

$`D_c=\{h(r)|S(k)>0k\},`$ (C.2)
is a strictly convex functional. The strict convexity is a trivial consequence of the strict convexity of the integrand in equation (C.1).

It remains to prove that $`D_c`$ is a convex set. Given two elements of this set $`h^{}`$ and $`h^{\prime \prime }`$, we need to show that $`h=\lambda h^{}+(1\lambda )h^{\prime \prime }`$ is an element of $`D_c`$ for all $`\lambda [0,1]`$. Since

$`S(k)`$ $`=`$ $`1+\rho \widehat{h}(k)`$ (C.3)
$`=`$ $`1+\rho [\lambda \widehat{h}^{}(k)+(1\lambda )\widehat{h}^{\prime \prime }(k)]`$
$`=`$ $`1+\lambda [S^{}(k)1]+(1\lambda )[S^{\prime \prime }(k)1]`$
$`=`$ $`\lambda S^{}(k)+(1\lambda )S^{\prime \prime }(k)>0\lambda [0,1],`$
then $`D_c`$ is a convex set.


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# References

Anti-self-dual Riemannian metrics without
Killing vectors, can they be realized on K3?
A A Malykh1, Y Nutku2 and M B Sheftel1,2
1 Department of Higher Mathematics, North Western State Technical University, Millionnaya St. 5, 191186, St. Petersburg, Russia

2 Feza Gürsey Institute, PO Box 6, Cengelkoy, 81220 Istanbul, Turkey

E-mail: specarm@online.ru, nutku@gursey.gov.tr, sheftel@gursey.gov.tr

Abstract
Explicit Riemannian metrics with Euclidean signature and anti-self dual curvature that do not admit any Killing vectors are presented. The metric and the Riemann curvature scalars are homogenous functions of degree zero in a single real potential and its derivatives. The solution for the potential is a sum of exponential functions which suggests that for the choice of a suitable domain of coordinates and parameters it can be the metric on a compact manifold. Then, by the theorem of Hitchin, it could be a class of metrics on $`K3`$, or on surfaces whose universal covering is $`K3`$.

PACS numbers: 04.20.Jb, 02.40.Ky

2000 Mathematics Subject Classification: 35Q75, 83C15

We present Riemannian metrics with anti-self-dual curvature that admit no Killing vectors. Our motivation to study this problem has been $`K3`$ which is the most important gravitational instanton -. It is necessary that the metric on $`K3`$ should not admit any continuous symmetries. Our solutions do satisfy this criterion which is necessary but not sufficient since $`K3`$ is a compact $`4`$-dimensional Riemannian manifold. In this note all our considerations will be local and we shall not discuss the global problem of compactness. The metric

$$ds^2=u_{i\overline{k}}d\zeta ^id\overline{\zeta }^k$$
(1)
must be hyper-Kähler. It has been over a century since Kummer  introduced $`K3`$ as a quartic surface in $`CP^3`$ and half a century since Calabi  pointed out that the Kähler potential satisfies the elliptic complex Monge-Ampère equation

$$u_{1\overline{1}}u_{2\overline{2}}u_{1\overline{2}}u_{\overline{1}2}=1$$
(2)
hereafter to be referred to as $`CMA_2`$. Then the metric has vanishing first Chern class  and therefore satisfies the Euclidean Einstein field equations.

Yau  has given an existence and uniqueness proof but so far there are no explicit exact solutions of $`CMA_2`$ that do not admit any continuous symmetries. Another testament to the difficulties encountered in dealing with complex Monge-Ampère equations lies in the fact that its homogeneous version replaces Laplace’s equation as the fundamental equation governing functions of many complex variables . The principal difficulty in constructing solutions of $`CMA_2`$ that would describe $`K3`$ lies in the requirement that the Kähler metric (1) must not admit any Killing vectors. In the language of differential equations such solutions are known as non-invariant solutions of (2). Recently we suggested that the method of group foliation  can serve as a regular tool for finding non-invariant solutions of non-linear partial differential equations. Group foliation was carried out for $`CMA_2`$ and the Boyer-Finley equations in  and  respectively using their infinite symmetry groups .

However, in this note we shall adopt a different approach which turned out to be fruitful specifically for $`CMA_2`$, to find an explicit metric without any Killing vectors that has anti-self-dual curvature. We emphasize at the outset that the class of solutions we are considering here is not the full set of solutions of $`CMA_2`$. In our approach we start with the Mason-Newman  Lax pair and supplement the Lax equations with two more linear equations such that $`CMA_2`$ emerges as an algebraic compatibility condition. The would be Baker-Akhiezer function in the standard Lax approach is now regarded as a complex potential. Choosing symmetry characteristics  of $`CMA_2`$ for the real and imaginary parts of this potential we arrive at an over-determined set of linear equations satisfied by one real potential. This system is the image of $`CMA_2`$ supplemented by some differential constraints after performing a Legendre transformation. Its solution gives exact solutions of the Euclidean Einstein equations with anti-self-dual Riemann curvature $`2`$-form. Here we shall present only the final results and postpone the detailed derivation to a future publication, a preliminary account of which can be found in .

We use the Euclidean Newman-Penrose formalism ,  to write the metric in the form

$$ds^2=l\overline{l}+\overline{l}l+m\overline{m}+\overline{m}m$$
(3)
where the co-frame $`\omega ^a=\{l,\overline{l},m,\overline{m}\}`$ is given by

$`l`$ $`=`$ $`{\displaystyle \frac{1}{v\left[C(C^2|A|^2)\right]^{1/2}}}\left[C(Cdz^1+Bdz^2)+\overline{A}(Cd\overline{z}^1+\overline{B}d\overline{z}^2)\right]`$ (4)
$`m`$ $`=`$ $`{\displaystyle \frac{\left(C^2|A|^2\right)^{1/2}}{vC^{1/2}}}dz^2`$ (5)
and $`A,B,C,v`$ are a priori functions of all coordinates. The first three are expressed in terms of $`v`$

$`A`$ $`=`$ $`v^2+v_1^2ivv_2,`$
$`B`$ $`=`$ $`v_2v_{\overline{1}}iv(v_1v_{\overline{1}})`$ (6)
$`C`$ $`=`$ $`v^2+|v_1|^2`$
where $`v`$ is a real-valued potential. Then the anti-self-duality equations and therefore the Euclidean Einstein field equations reduce to a system of over-determined linear equations

$`v_{1\overline{1}}+v`$ $`=`$ $`0`$
$`v_{11}+viv_2`$ $`=`$ $`0`$
$`v_{1\overline{2}}+i(v_{\overline{1}}v_1)`$ $`=`$ $`0`$ (7)
$`v_{2\overline{2}}+i(v_{\overline{2}}v_2)`$ $`=`$ $`0`$
which together with their complex conjugates make up $`6`$ real equations. It is interesting to note that by virtue of (7) we have $`A_{\overline{1}}=iB,C_1=iB`$ in terms of the original potentials. We further note that there are no first order equations implied by (7). Since the conditions for invariant solutions of a differential equation are first order equations, the general solution of the system (7) must correspond to non-invariant solutions of $`CMA_2`$. This implies that there are no Killing vectors in the metric.

It can be verified directly that the system (6), (7) gives an anti-self-dual Riemann curvature $`2`$-form

$$\mathrm{\Omega }_b^a=^{}\mathrm{\Omega }_b^a,\mathrm{\Omega }_b^a=\frac{1}{2}R_{bcd}^a\omega ^c\omega ^d$$
(8)
where $``$ is the Hodge star operator. Ricci-flatness follows by virtue of the first Bianchi identity.

We shall consider here a particular solution of (7) which can be given in a finite form, so that it does not contain infinite series or an integral. This is

$`v={\displaystyle \underset{j=\mathrm{}}{\overset{\mathrm{}}{}}}\mathrm{exp}\left\{2\mathrm{Im}\left({\displaystyle \frac{}{}}[\alpha _j^2(s_j^2+1)+1]z^2\right)\right\}\{{\displaystyle \frac{}{}}`$ (9)
$`\mathrm{exp}[{\displaystyle \frac{}{}}2s_j\mathrm{Re}(\alpha _jz^1)]\mathrm{Re}\left\{{\displaystyle \frac{}{}}D_j\mathrm{exp}\left[2i\left[\mathrm{Im}\left(\alpha _jz^1\right)2s_j\mathrm{Re}(\alpha _j^2z^2)\right]\right]\right\}`$
$`+\mathrm{exp}[{\displaystyle \frac{}{}}2s_j\mathrm{Re}(\alpha _jz^1)]\mathrm{Re}\left\{{\displaystyle \frac{}{}}E_j\mathrm{exp}[2i[\mathrm{Im}\left(\alpha _jz^1\right)+2s_j\mathrm{Re}(\alpha _j^2z^2)]]\right\}\}`$
where $`\alpha _j,D_j,E_j`$ are arbitrary complex constants and $`s_j=\sqrt{11/|\alpha _j|^2}`$. The general solution of the linear system (7) can be given by the corresponding infinite series, or by an integral representation for the case of the continuous spectrum with $`\alpha _j`$ changed to $`\alpha `$, $`s_j`$ to $`s=\sqrt{11/|\alpha |^2}`$, $`D_j,E_j`$ to $`D(\alpha ,\overline{\alpha }),E(\alpha ,\overline{\alpha })`$ respectively and the sum changed to a double integral with respect to $`\alpha ,\overline{\alpha }`$.

The locus of possible singularities of the curvature scalars is given by the first order partial differential equation

$$v\left[\frac{}{}(v_1v_{\overline{1}})^2+|v_2|^2\frac{}{}\right]iv^2(v_2v_{\overline{2}})i(v_2v_{\overline{1}}^2v_{\overline{2}}v_1^2)=0$$
(10)
which are also singularities of the metric. Imposing equation (10) in addition to the system of equations (7) results in further relations between the metric coefficients

$$A=\lambda C,B=\mu C$$

where $`\lambda `$ and $`\mu `$ are arbitrary complex constants. Further analysis of the compatibility conditions arising from (7) and (10) gives the general form of the singular solution

$`v=\mathrm{Re}\{D\mathrm{exp}\{{\displaystyle \frac{}{}}\alpha (s+1)z^1+\overline{\alpha }(s1)\overline{z}^1`$ (11)
$`i[\alpha ^2(s+1)^2+1]z^2+i[\overline{\alpha }^2(s1)^2+1]\overline{z}^2{\displaystyle \frac{}{}}\}\}`$
where

$$\lambda =\frac{\alpha }{\overline{\alpha }},\mu =2i\alpha s,s=\sqrt{1\frac{1}{|\alpha |^2}}$$

and $`D`$ is an arbitrary complex constant. We conclude that curvature singularities related to the choice of $`v`$ will arise if and only if it is given by (11).

Any solution for $`v`$ of the form (9) when substituted into (6) gives us an explicit form of the metric

$`ds^2`$ $`=`$ $`{\displaystyle \frac{1}{v^2(C^2|A|^2)}}[{\displaystyle \frac{}{}}A(Cdz^1+Bdz^2)^2+\overline{A}(Cd\overline{z}^1+\overline{B}d\overline{z}^2)^2`$
$`+{\displaystyle \frac{1}{C}}(C^2+|A|^2)|Cdz^1+Bdz^2|^2]+{\displaystyle \frac{1}{v^2C}}(C^2|A|^2)|dz^2|^2`$
which is an exact solution of the anti-self-duality equations (8) and therefore the Einstein field equations with Euclidean signature. The fact that it admits no Killing vectors follows from the non-trivial dependence of $`v`$ on all four coordinates provided we keep a minimum of two terms in the sum (9).

We shall not discuss whether, or not our solution describes a compact $`4`$-manifold. All our analysis has been local and given a metric in a local coordinate chart as in (S0.Ex11), compactness is always an open question. The property of compactness depends on the range of coordinates that we may assign to the local coordinates. We have not done that, but the fact that the metric coefficients and curvature scalars are homogeneous functions of degree zero in the potential $`v`$ and its derivatives, together with the presence of exponentials in the potential suggests that the metric could well be made compact by choosing a suitable domain of coordinates and parameters.

Assuming compactness, by virtue of its anti-self-dual curvature property, our solution saturates Hitchin’s bound $`|\tau |(2/3)\chi `$  between the Euler characteristic $`\chi `$ and the Hirzebruch signature $`\tau `$. By Hitchin’s theorem  we know that only $`K3`$, and surfaces whose universal covering is $`K3`$ have this property.


text:
# Inflation from Tachyon Condensation, Large 𝑁 Effects

## 1 Introduction

Inflation corresponds to an instability – a period of accelerated growth of the universe. Field theoretic tachyons likewise correspond to instabilities and similarly arise whenever string theoretic instabilities appear. For example, branes oriented at generic angles are unstable and possess tachyons . Systems with non-coincident $`Dp`$ and $`D(p2)`$ branes are unstable and possess tachyons . Also, non-BPS branes and brane anti-brane pairs are unstable and are tachyonic . Such tachyons generate the dynamics of the systems but, eventually disappear once the systems have flowed to a stable and supersymmetric state. The correspondence between tachyons and rapid time dependent behaviour is suggestive of some cosmological importance and the challenge posed by this paper is to link inflationary instabilities with tachyonic ones. Some previous attempts are . We find that configurations with $`N`$ coincident $`Dp\overline{D}p`$ branes and anti-branes may generate inflation if $`N1`$.

The early universe was very hot and thus a stringy understanding of cosmological time-dependence will require a study of string instabilities at high temperature. As discussed in  , there exists evidence, at least in the case of non-BPS branes and brane anti-brane systems, that tachyons disappear at high temperature. Essentially, tachyons in such a system correspond to negative curvature of a “tachyon” potential. At high temperature, the curvature becomes positive as symmetry of the potential is restored in the usual thermal field theory sense. Hence, the tachyons disappear. However, once the universe expands, the temperature falls (if the expansion is adiabatic). At a critical temperature $`T_c`$, the tachyon potential changes shape and tachyons appear.

As shown in  these tachyons can lead to the production of D-brane remnants and any leftover high dimensional defects need to be diluted away. We will show that tachyons which condense late may dilute away problematic defects.

The central result of this paper is: inflation may be generic in non-supersymmetric string theories. Whenever, a patch of the universe is covered with many coincident branes and anti-branes or non-BPS branes, tachyons appear and inflation may result. In some sense tachyonic inflation is a stringy implementation of chaotic inflation.

This kind of inflation may not generate appropriate density perturbations. However, the goal of Planckian inflation shouldn’t necessarily be the solution of all of cosmology’s problems. It would be extraordinary if one quantum gravity mechanism at $`10^{19}`$GeV were responsible for structure formation at a few eV via the generation of acceptable density perturbations. A more realistic aim of Planckian inflation is the prevention of early collapse of the universe, i.e. a solution of the flatness problem.

Later bouts of inflation can generate acceptable density perturbations and cure the ills prior episodes of inflation did not, or other mechanisms such as a curvaton mechanism  can be used to generate perturbations. There exists some prejudice that inflation should occur only once. However, we take the view that if inflation can happen once, it can probably happen many times during the history of the universe. No inflation after the first bout means that $`\ddot{a}0`$ forever. It is difficult to believe that any quantity which can be positive or negative will forever choose one sign over the other. Strong no-go theorems would be required and none exist. It is true that normal matter obeying the strong energy condition does not give $`\ddot{a}>0`$. However, the universe may contain all sorts of matter, e.g. topological defects, vacuum energy, etc. In fact, the universe now seems to be filled with some sort of quintessential vacuum energy causing it to accelerate today .

This paper is organized as follows. We review some generalities about the tachyon potential from the vacuum string field theory point of view in section 2. We show how the potential changes for a large number of branes in section 3. Then we discuss inflationary scenarios in section 4. There we describe what happens when: (1) all the tachyons condense at the same time and show that this is an example of assisted inflation as in ; (2) what happens when they condense in a staggered fashion, which we call staggered inflation; (3) finally, what happens when some tachyons condense very late. Next, we briefly discuss density perturbations in section 5. Finally, we end with several comments, criticisms and make the analogy between chaotic and tachyonic inflation.

## 2 Tachyon Potential

String theory possesses many extra scalar and gauge fields. These fields are not fixed, and their dynamics are uncertain because their potentials are unknown. Even when a non-flat potential is written down – it is never more than an inspired guess of the non-perturbative physics. Tachyon physics is rather different, as the form of the potential is known up to two derivative terms. This is rather striking, as the tachyon is an intrinsically stringy field and its potential is background independent. Recall, that the potential takes the uniform form, where $`t`$ is the tachyon field and $`\tau `$ is time,

$$V(t)=2\tau _p(1+v(t))$$
(1)
where $`v(t)`$ is a universal function and is the same for D-branes wrapped on cycles of an internal compact manifold, D-branes in the presence of a background metric, or anti-symmetric tensor field, etc. Only the multiplicative factor, $`\tau _p`$ (the brane tension) is model dependent.

The tachyon potential truncated at level (2,4) for a non-BPS brane system is

$$V(t)=\tau _p(10.87t^2+0.21t^4)$$
(2)
This is similar to the potential of a brane anti-brane system this is the form of the potential which we shall use. The potential is characterized by the presence of a global minimum at a finite distance from $`t=0`$ in field space, and its double well shape.

The above potential is not completely sufficient to describe the time dependence of the tachyon field. Once the tachyon starts to roll down from $`t=0`$, it will couple to a countably infinite number of other string fields, complicating the analysis of the time dependence. In fact, an appropriate treatment of time dependence would entail knowledge of an infinite number of time derivatives of the string field. This can seen by noting that the Witten star product $``$, and its generalizations, e.g. $`\widehat{}`$, are related to the non-local Moyal product , $`_M`$, which acting between two functions $`f`$ and $`g`$ acts as

$$f_Mg(y)=\mathrm{exp}\left(\frac{i}{2}\theta ^{\mu \nu }\frac{}{x^\mu }\frac{}{y^\nu }\right)f(x)g(y)|_{x=y}$$
(3)
where the $`\theta _{\mu \nu }`$ are constants. Thus, the Moyal product involves an infinite number of derivatives, and an infinite number of time derivatives for $`\theta _{0\mu }0`$. Hence, by analogy the string field theory action, which involves the Witten star product, also involves an infinite number of time derivatives. For example, in the bosonic case, every three point vertex is accompanied by a factor $`\mathrm{exp}(\mathrm{ln}(4/3\sqrt{3})\alpha ^{}^2)`$, and thus involves an infinite number of derivatives.

Hence, a string field theory description of the time dependent tachyon condensation will involve an infinite number of time derivatives, and specific cosmological consequences may depend on higher derivative corrections. Nevertheless, as our discussions will depend only on the gross features of the tachyon potential and not on its particular shape, we will use a potential like 2.

We will not use a DBI effective action because: (1) the questionable validity of the DBI action when the tachyon is very near the top its potential – the region for $`t`$ which we are most interested in; (2) we are interested in multiple coincident branes and there is ambiguity on how to write the DBI effective actions of non-Abelian theories.

## 3 Tachyon Condensation on $`N`$ $`Dp\overline{D}p`$ Brane Anti-brane Pairs

A system of $`N`$ $`Dp\overline{D}p`$ brane anti-brane pairs will possess a $`U(N)\times U(N)`$ gauge symmetry. The tachyon connecting the branes to the anti-branes transforms in the bifundamental $`(N,N)`$ representation of the gauge group. Thus, such a system generally possesses $`N^2`$ tachyons $`t_{i\overline{j}}`$ where $`1i,\overline{j}N`$.

The potential for such a configuration will be similar to the potential in (2) with $`t^2`$ replaced by $`tt^{}`$ and $`t`$ replaced by an $`N\times N`$ matrix. The tachyon potential can then be written as the truncated effective potential

$$V(t)=2\tau _pc_1\mathrm{tr}(tt^{})+c_2(\mathrm{tr}(tt^{})^2)+𝒪(|t_i|^6)$$
(4)
which mimics the shape of $`V(t)`$ in (2) and possesses a minimum at $`t_0`$.

Using the $`U(N)\times U(N)`$ gauge symmetry the tachyon can be diagonalized at any point in time, such that for $`u`$ and $`v`$ in the first and second $`U(N)`$’s of the $`U(N)\times U(N)`$ symmetry we have

$$utv=\mathrm{diag}(t_1,\mathrm{},t_N)$$
(5)
where the $`t_i`$ are complex scalar fields. The potential then becomes

$$V(t_1,\mathrm{},t_N)=N\tau c_1\underset{1}{\overset{N}{}}|t_i|^2+c_2\underset{1}{\overset{N}{}}|t_i|^4+𝒪(|t_i|^6)$$
(6)
At the minimum of the potential (6), $`V(t_1=t_0,\mathrm{}t_N=t_0)=0`$, and the individual $`t_i`$ satisfy the same equation as that satisfied by a single brane anti-brane pair tachyon at the minimum of the potential,

$$2\tau _pc_1|t_i|^2+c_2|t_i|^4+𝒪(|t_i|^6)=0$$
(7)
Thus the tachyons are non-interacting and behave like the tachyon of a single $`Dp\overline{D}p`$ brane anti-brane pair. However, to diagonalize the tachyon at every point in its evolution, would require time dependent $`u(\tau )`$ and $`v(\tau )`$ matrices. This would not necessarily yield a continuous trajectory for the $`N`$ diagonal tachyons $`t_i`$. Thus, it is impossible to isolate the tachyonic degrees of freedom in $`N`$ tachyonic fields which are differentiable throughout their entire trajectories. One can however from the outset restrict the tachyon to an Abelian part of $`U(N)\times U(N)`$ by setting the off-diagonal terms to zero. Then, although the branes and anti-branes are coincident, the worldvolume tachyons will not interact. Hence, $`t`$ will then take the form

$$t=\mathrm{diag}(t_1,\mathrm{},t_N)$$
(8)
and the potential will take the form (6) and the kinetic term will also be diagonal.

A generic tachyon matrix will possess off-diagonal terms, and hence the restriction is somewhat unphysical. However, if $`N1`$ large diagonal blocks may exist in the $`N`$ by $`N`$ tachyon matrix.

In  the existence of a two parameter set of solutions of a single time dependent (rolling) tachyon field was demonstrated. Here, we show that a similar $`2N`$ parameter set of solutions for $`N`$ independent tachyons exists. We can show that time dependent solutions with (8) exist by solving the cubic string field theory equations of motion at level (0,0).

At level 0, the string field is

$$|\mathrm{\Psi }=c_1|0_gt|0_m$$
(9)
where $`c_1`$ is a $`c`$ ghost,$`|0_g`$ and $`|0_m`$ are the ghost and matter parts of the vacuum state. The equation of motion of $`t`$ is

$$Q_B|\mathrm{\Psi }=0(\mathrm{}+m^2)t=0(\mathrm{}+m^2)t_i=0$$
(10)
where $`Q_B`$ is the BRST operator. Equation (10) has a solution of

$$\stackrel{~}{t}_i=A_ie^\tau +B_ie^\tau $$
(11)
for spatially homogeneous tachyons. Here $`\tau `$ is the physical time; $`A_i,B_i`$ are set by the initial conditions of the tachyons $`t_i(0)`$ and $`dt_i/d\tau |_0`$. As in , we can then construct a two parameter family of solutions for each time dependent tachyon labeled by the initial position of the tachyon and its initial velocity.

Now, whenever a system possesses $`N`$ scalar fields, $`N1`$ fields can usually be set to zero, and only one field be allowed to roll to the bottom of the potential. For example, in the system given by the action with an $`O(N)`$ symmetry

$$S=\frac{1}{2}d^qx\left(\underset{i=1}{\overset{N}{}}(\varphi _i)^2(\underset{i=1}{\overset{N}{}}\varphi _i^2\mu ^2)^2\right)$$
(12)
any path of steepest descent given by $`(\varphi _1(t),\mathrm{},\varphi _n(t))`$ can be rotated by an $`O(N)`$ rotation into the path $`(\varphi _1(t),0,\mathrm{},0)`$. However, for this to occur, $`\varphi _1`$ must have have support over $`[0,\mu ]`$.

Similar arguments do not apply to the tachyon case because one tachyon mode cannot lead to the annihilation of all $`N`$ $`Dp\overline{D}p`$ brane anti-brane pairs. Each tachyon mode is defined only over $`[0,t_0]`$, and can lead only to the annihilation of only one brane anti-brane pair; it is not defined over the interval $`[0,Nt_0]`$.

Thus tachyon condensation genuinely involves the rolling of $`N`$ independent tachyon fields.

## 4 Inflationary Scenarios

We now describe several scenarios where inflation occurs because of tachyon condensation. The amount of inflation is heavily dependent on the manner in which the tachyons condense – whether (1) the all condense at once; (2) in a staggered fashion; and (3) whether there is a group of tachyons which condense very late.

As is well known, sufficient conditions for inflation are: (1) the energy density is potential dominated; (2) the motion is over-damped; (3) the potential is sufficiently flat such that the energy density is roughly constant

$$\left(\frac{\dot{a}}{a}\right)^2V(t)V(0);\ddot{t}1a(\tau )a(0)\mathrm{exp}\sqrt{V(0)}\tau $$
(13)
where $`t`$ is a scalar field generating inflation. The potential will be flat and the energy will be potential dominated if $`\ddot{t}`$ is small and $`V`$ doesn’t strongly vary with $`t`$, i.e. if the slow roll parameters, $`\eta ,ϵ`$ are small

$$\eta m_p^2\left|\frac{V^{\prime \prime }}{V}\right|1;ϵm_p^2\left|\frac{V^{}}{V}\right|^21$$
(14)
If the slow roll conditions are satisfied, then it can be shown that inflation will occur for $`n`$ efolds, where

$$n=_{\tau _i}^{\tau _f}H𝑑\tau \frac{V(t_i)}{V^{}(t_i)}𝑑t_i.$$
(15)
Although near $`t_i0`$ the tachyon potential is flat ($`V^{}(0)=0`$), an individual tachyon field will satisfy the slow roll conditions for only a small portion of time. Furthermore, vacuum fluctuations will displace the field by a magnitude $`H/(2\pi )`$, causing the field to start “rolling” at $`tH/(2\pi )`$ and not at $`t_i=0`$. Because tachyon condensation occurs at an energy scale $`Em_s`$, where $`m_s`$ is typically the string scale, we will have $`Hm_s`$, and the minimum of the tachyon potential will be $`t_0m_s`$. Hence, perturbations will typically displace the tachyon field far enough away from $`V(0)`$ to make any inflation very short-lived. Thus, it is unlikely that a single tachyon will lead to the necessary number of efolds for inflation to be successful (about 60 efolds for 4D physics). However, the situation may change for $`N1`$ tachyon fields.

Suppose that $`N`$ independent tachyons exist. Because of their independence they may condense at different times, and will condense whenever a perturbation dislodges one of them away from the maximum of the tachyon potential. Alternatively, they could all condense approximately simultaneously. These alternatives give rise to different inflationary scenarios, which we elucidate below.

### 4.1 Simultaneous Condensation: Assisted Inflation

Suppose that the tachyons condense at roughly the same time. Then the tachyons will follow identical trajectories, which for convenience we identify as $`t_1`$. Then we can write

$$\underset{i=1}{\overset{N}{}}V(t_i)=NV(t_1)\stackrel{~}{V}(\stackrel{~}{t})$$
(16)
where we have written the potential in terms of a single field $`\stackrel{~}{t}`$ which is related to $`t_1`$ as

$$\stackrel{~}{t}=\sqrt{N}t_1\stackrel{~}{c}_1=c_1\stackrel{~}{c}_2=\frac{c_2}{\sqrt{N}}$$
(17)
The slow roll parameters for this $`N`$ field configuration, $`ϵ_N`$ and $`\eta _N`$ are then related to the slow roll parameters of a single tachyon, $`ϵ`$ and $`\eta `$ as

$$ϵ_N=\frac{ϵ}{N};\eta _N=\frac{\eta }{N}$$
(18)
This $`1/N`$ suppression is a well known feature of assisted inflation . Thus, for large $`N`$, the slow-roll parameters are shrunk dramatically, and multi-tachyon inflation becomes feasible when single tachyon inflation is not.

We now qualify what we mean by simultaneous condensation. If it takes a time $`\mathrm{\Delta }\tau `$ to condense, then by “roughly condense at the same time,” we mean that all the tachyons condense in a time $`\kappa \mathrm{\Delta }\tau `$ where $`\kappa 𝒪(1)`$ is a constant of order one. This means that if a small number of tachyons have condensed while the remainder are still condensing that slow-roll is not violated. In essence, slow roll is insensitive to small numbers of tachyons (small relative to $`N`$) condensing before the bulk of them have condensed. This is because the energy density in the early tachyons is small relative to the energy density of the rest of the tachyons.

However, if the tachyons start condensing at widely differing times, then as in other assisted inflation scenarios, no general attractor solution pushing the tachyons toward identical trajectories exists. Only the trivial attractor $`t_i=t_j=t_0`$ at the bottom of the potential exists. For example, defining $`\psi _it_it_1`$

$$\ddot{t}_i+(D1)H\dot{t}_i=\frac{V}{t_i};\ddot{t}_j+(D1)H\dot{t}_j=\frac{V}{t_j};\ddot{\psi }_i+(D1)H\dot{\psi }_i=2\frac{V}{\psi _i}$$
(19)
Because, $`\psi _i(t)0`$, $`t`$, initially different tachyon profiles will remain different until late times. Only at late times, when the tachyons have reached the minimum of the potential $`t_0`$, are the tachyons equal because,

$$\frac{V}{\psi _i}=2c_1\psi _i+12c_2t_1\psi _i(\psi _i+t_1)=0\psi =0\mathrm{at}t_i=t_0$$
(20)
In addition to vacuum fluctuations, thermal fluctuations will kick the tachyons up and down their potentials. In our scenario, tachyon condensation begins at the end of a second order phase transition at $`T=T_c`$. However, tachyon profiles will not get frozen in until the the temperature drops to the Ginzburg temperature $`T_G<T_c`$. Large thermal fluctuations may persist while $`T_G<T<T_c`$. For example, for a Mexican hat type potential like (2), $`V(t)=g_s(|t|^2|t_0|^2)^2`$, the high temperature effective thermal potential will be

$$V_{eff}(t,T)=m^2(T)|t|^2+g_s|t|^4;m^2(T)g_s(T^2T_c^2).$$
(21)
Minimizing the potential gives $`|t|^2(T_c^2T^2)`$. The characteristic length of the system is $`r_c|1/m|`$. When fluctuations in the potential energy, $`\delta E_{pot}r^d\delta V`$, where $`d`$ is the number of spatial dimensions, are comparable to the thermal energy, $`\delta E_{thermal}T`$, then for fluctuations on a scale of $`r_c`$, in $`3+1`$ dimensions we find

$$r_c^3m^2t\delta tT\left|\frac{\delta t}{t}\right|g_s\frac{T}{m}$$
(22)
The Ginzburg temperature is defined by $`g_sT=m`$. Thus for $`T_G<T<T_c`$ fluctuations may be large. Using the second half of (21), one can show that the $`T_G(1g_s)T_c`$. If $`g_s`$ is not very small, then $`T_c`$ and $`T_G`$ may be significantly different, allowing sufficient time for large thermal fluctuations to cause $`t_i`$ and $`t_j`$ to lose coherence.

### 4.2 Staggered Condensation: Staggered Inflation

We now analyse the case when the tachyons do not condense at the same time. If the tachyons condense at widely differing times, they can be thought of as condensing serially; i.e. in a sufficiently short time interval, $`\tau ^{}`$, at most one tachyon condenses. This means that the $`N`$ tachyons condense according to a Poisson distribution. If the time interval $`\tau ^{}`$ is sufficiently long such that one tachyon will very likely have condensed in an interval, $`\tau ^{}`$, then we can say that one tachyon will condense on average in a time interval of $`\tau ^{}`$, and all the tachyons will have condensed within a time $`N\tau ^{}`$. Then in the case of a brane anti-brane system the potential will decrease by $`2\tau _p`$ in a time $`\tau ^{}`$. The potential in this case then takes the form

$$V(\tau )=2\tau _p(N\frac{\tau }{\tau ^{}})$$
(23)
Let us rewrite the slow roll parameters in a way more amenable to this time dependent situation. For a time dependent potential $`V(\tau )`$,

$$V(\tau )=V(0)+V^{}(0)\tau +V^{\prime \prime }(0)\frac{\tau ^2}{2}+𝒪(\tau ^3)$$
(24)
If $`\tau `$ is a time scale of order $`1/m_p`$, then the slow-roll conditions can loosely be written as

$$\eta \frac{1}{m_p^2}\left|\frac{V^{\prime \prime }}{V}\right|1;ϵ\frac{1}{m_p^2}\left|\frac{V^{}}{V}\right|1$$
(25)
which for the potential (23) gives

$$ϵ_N\frac{1}{N(\tau )m_p\tau ^{}};\eta 0$$
(26)
Hence, for $`\tau ^{}`$ no smaller than a Planck time ($`1/m_p`$), there is a $`1/N(\tau )`$ suppression in the slow roll parameters. (Note, since $`N`$ is the number of brane anti-brane pairs left over at time $`\tau `$, $`N`$ is a function of time). Thus, inflation would seem to naturally occur, although because of the staggered nature of the tachyon condensation the density perturbations may be large.

Suppose instead that the tachyons condense more frequently such that in a time $`\tau ^{}`$ many tachyons may condense. For definiteness, suppose that in a time step $`\tau ^{}`$ each tachyon has a probability of $`1/2`$ of condensing. Then the tachyons will condense via a binomial distribution. For example, in the first time step half of the tachyons will condense, in the second time step one fourth will condense, etc. The time dependent potential will then be

$$V(\tau )=2N\tau _p2^{\tau /\tau ^{}}=2N\tau _p\mathrm{exp}\left(\frac{\tau }{\tau ^{}}\mathrm{ln}2\right)$$
(27)
which is an exponential potential. It gives rise to the slow roll parameters

$$\eta _N\left|\frac{\mathrm{ln}2}{m_p\tau ^{}}\right|;ϵ\left|\frac{\mathrm{ln}2}{m_p\tau ^{}}\right|^2$$
(28)
which is small for sufficiently large $`\tau ^{}`$. This is similar to power law inflation arising from an exponential potential in that the slow roll parameters are constant. However, unlike power law inflation, any extant inflation will end when all the tachyons have condensed.

### 4.3 Late Condensation

We now analyse what happens when a group of tachyons condense late. If $`N`$ is large, then in any scenario, it is likely that there will always be some very late condensing tachyons. This can happen as follows. Each tachyon will start condensing once it is kicked off the top of the tachyon potential. The rms value of such a kick by a vacuum fluctuation is $`H/2\pi `$. Since $`Hm_s`$, most tachyons will receive a very large kick. If the size of this kick is given by a Gaussian probability distribution, then for $`N1`$, there may be some tachyons out in the wings of the distribution which receive very small kicks. Hence, they will start rolling very close to the top of the potential, as opposed to say a third of the way down as for the other tachyons. The top of the potential is necessarily flat $`ϵ=0`$ (because of the need for $`U(1)`$ invariance). The curvature $`V^{\prime \prime }`$ is not zero and hence $`\eta 0`$ at the top. However, if the number of late simultaneously condensing branes is small, but greater than one, say three or four, then $`\eta `$ may also be suppressed. Thus, for $`N1`$, a few tachyons might start to slow roll and condense long after the other tachyons have “finished” condensing. This is very interesting as such late condensing tachyons may dilute defects left behind by earlier tachyons. In order for this to work, these late tachyons must condense only to a tachyon gas (and eventually radiation) and not create any defects by themselves. This is likely, as entropic arguments in  suggest that tachyons prefer condensing to vacuum rather than lower dimensional $`D`$-branes. Dilution will not require a great deal of inflation, only perhaps 10-25 efolds. Such inflation by late condensing fields would be philosophically similar to thermal inflation whereby late rolling inflatons dilute troublesome inhomogeneities at energies much lower than $`m_{GUT}`$.

## 5 Density Perturbations

If all the tachyons condense at the same time, then the density perturbations will be the same as of a single redefined tachyon field $`\stackrel{~}{t}`$ and a Hubble constant defined by the redefined potential $`\stackrel{~}{V}(\stackrel{~}{t})`$. The curvature perturbations and spectral index will then be

$$P(k)=\left(\frac{H}{2\pi }\right)\frac{H^2}{\dot{\stackrel{~}{t}}^2};1n=6ϵ_N2\eta _N$$
(29)
Isocurvature perturbations will be produced if the tachyons oscillate transversely to their classical path. Because, each tachyon is a complex field and possesses a Mexican hat type potential, the orthogonal direction is the angular direction. Oscillatory behaviour may thus occur if the $`U(1)`$ symmetry of the vacuum manifold is broken and a mass, $`m_\theta ^2`$ is given to the angular excitations. However, the $`U(1)`$ is spontaneously broken and the angular tachyon mode is eaten up to make all gauge fields very massive. Thus no oscillatory behaviour occurs.

Even if isocurvature perturbations are produced, they will not contribute to the curvature perturbation. This is because the path in field space is not curved, i.e.

$$\dot{\theta }_{ij}=0\mathrm{where}\mathrm{tan}\theta _{ij}=\frac{\dot{t}_j}{\dot{t}_i}$$
(30)
and hence, the isocurvature perturbations do not source curvature perturbations<sup>1</sup><sup>1</sup>1For example consider the case of two fields $`t_1`$ and $`t_2`$. Isocurvature perturbations, $`\delta s`$, orthogonal to the classical trajectory, can source adiabatic fluctuations, $`\delta \sigma `$, which are tangent to the inflaton field trajectory because the evolution equations for adiabatic fluctuations, $`\delta \sigma `$, may depend on $`\delta s`$. For example ,
$$3H\dot{\delta \sigma }+\left(V_{\sigma \sigma }\dot{\theta }^2\right)\delta \sigma =2\left(\dot{\theta }\delta s\right)^.2\left(\frac{V_\sigma }{\dot{\sigma }}+\frac{\dot{H}}{H}\right)\dot{\theta }\delta s$$
(31) where $`V_{\sigma \sigma }`$ and $`V_\sigma `$ are the first and second derivatives of the potential in the direction tangential to the trajectory. Most importantly, isocurvature perturbations will only act as a source if $`\dot{\theta }0`$ where $`\mathrm{tan}\theta =\dot{t}_1/\dot{t}_2`$; i.e. if the trajectory is curved.. The path is not curved because in the assisted case, $`t_1=t_2=\mathrm{}=t_N`$. Because, isocurvature perturbations are suppressed outside the horizon and are difficult to observe, we conclude that they are not particularly relevant in our case.

If the string scale is not much smaller than the Planck scale, then density perturbations due to gravitational waves may be very large . However, if all of the tachyons condense simultaneously, then as shown by  the amplitude of gravitational waves may be suppressed by a factor of $`1/N`$.

However, if the tachyons do not simultaneously condense and late condensing tachyons exist, the observable curvature perturbations and spectral index may change. The tachyons which are most important are the last slowly rolling tachyons. If the last tachyon to condense does so after all the others have condensed, the perturbations will largely be that of a lone tachyon during an era with a smaller Hubble constant.

## 6 Comments, Criticisms, Chaotic Inflation and Conclusions

We now list some potential criticisms and discuss how our scheme may provide a stringy implementation of chaotic inflation and comment on how the large $`N`$ scenarios may be combined with a more complete description of brane cosmology.

Criticisms: Some criticisms of our schemes are that they use large $`N`$ effects to obtain inflation and rely on a finite brane tension as a vacuum energy source.

The assisted inflation version partially relies on a non-zero brane tension. To understand its effect, suppose that $`t_{in}`$ is the initial value of the inflaton field and that there is no initial energy ($`V(t_{in})=0`$). One still obtains the $`ϵ_N=ϵ/N,\eta _N=\eta /N`$ suppression. However, $`ϵ`$ and $`\eta `$ may then be rather large:

$$ϵ\frac{m_p^2}{2}\left(\frac{V^{}(t_{in})}{t_{in}V^{}(t_{in})}\right)^2=\frac{m_p^2}{2t_{in}^2};\eta m_p^2\left(\frac{V^{\prime \prime }(t_{in})}{t_{in}^2V^{\prime \prime }(t_{in})}\right)=\frac{m_p^2}{t_{in}^2}$$
(32)
The initial tachyon field value is $`t_{in}0`$, making $`ϵ`$ and $`\eta `$ diverge. This is overcome by taking $`N`$ to be large and not taking $`t_{in}=0`$. For example, due to vacuum fluctuations, it is much more reasonable to take something like $`t_{in}=1/10`$ in string units. Thus, $`ϵ,\eta 100`$ which is not very large and can be suppressed without taking $`N`$ to be exorbitantly large.

For the staggered case, a non-zero brane tension would mean that no background energy existed and thus no staggered inflation would occur. This is somewhat troublesome, because in realistic cases the brane tensions may vanish. For example, in Type I theory, the negative energy of orientifolds may cancel the positive brane energy.

From a philosophical point of view, using a non-dynamical vacuum energy to generate inflation is not always prudent. There are many types of vacuum like the susy breaking vacuum energy, electroweak phase transition breaking vacuum energy, etc., and one must carefully argue why a chosen vacuum energy is relevant while others are not. We argue that because branes are physical objects with an energy density, their vacuum energy is much more relevant than a vacuum energy resulting from a not yet understood cancellation of zero point energies, etc.

Furthermore, using brane tensions to generate inflation is analogous to a feature in virtually all inflationary models - assuming the inflaton is miraculously displaced significantly up the potential to create an initial vacuum energy $`V(\varphi _{in})`$. In this respect, brane tension inflation is similar to other models of inflation.

Another possible criticism is our use of the cubic string field theory tachyon potential (2) for ease of use. Instead we could have used the tachyon potential exact up to two derivative terms . The exact two derivative action possesses a non-canonical kinetic term, making it harder to work with. The exact tachyon potential is $`e^{T^2/4}`$, where $`T`$ is the tachyon field in boundary string field theory formalism. In the case of a $`U(N)\times U(N)`$ symmetry, $`T`$ is a matrix. If we choose $`T`$ to be diagonal, such that $`T=`$ diag($`T_1,\mathrm{},T_N`$) then the potential will be $`V=\mathrm{exp}(_iT_i^2/4)=_i\mathrm{exp}(T_i^2/4)`$. This means the $`T_i`$ are interacting, and assisted inflation fails whenever the component fields interact. However, by moving to the canonically normalized case via the field redefinition $`t=`$ erf$`(T)`$, and expanding the potential about $`T=0`$, the potential takes the form

$$V(t=\mathrm{erf}(T))=a_0a_1t^2+a_2t^4+\mathrm{}$$
(33)
where $`a_0,a_1,a_2`$ are constants. This potential is of the same form as (2), and happily there appears to be no mixing of the the $`t_i`$, allowing assisted inflation to occur.

Unbroken supersymmetry is often needed by high energy inflation models to keep the potential flat. For example $`H`$ dependent terms can appear increasing the mass of the fields. Supersymmetry breaking is not so disastrous for our tachyonic inflation models. The assumptions of large $`N`$ decreases the need for the individual tachyons to have flat potentials. Also, because of background independence the shape of the tachyon potential is fixed. Except for the value of the brane tension, the potential is the same in a curved (cosmological) background as it is in a flat background; extra terms spoiling flatness such as $`H^2`$ terms do not contribute to the potential.

Chaotic Inflation: Chaotic inflation gets around the problem of displacing the inflaton, $`\varphi `$, by arguing that it will take different values in different Hubble regions. If the number of Hubble regions is large, then thermal interactions may cause some regions to have a suitably displaced $`\varphi >m_p`$, which allows the vacuum energy $`V(\varphi >m_p)`$ to source inflation. Tachyonic inflation requires branes to provide vacuum energy to source inflation. As described in , branes may be thermally produced because of the diverging free energy of their open string gases. They may wrap various cycles of an initial compact manifold and are analogous to the displaced field values of the inflaton in chaotic inflation. Hence, if a (compact) patch of spacetime finds itself wrapped by many thermally produced non-BPS branes or branes and anti-branes, it will inflate just as a patch with $`\varphi >m_p`$ will inflate in chaotic inflation. This provides a stringy mechanism for implementing chaotic inflation. This is particularly attractive if the brane vacuum energy source eventually disappears via tachyon condensation (no stable lower dimensional remnant branes created), or if small numbers of tachyons condense late, diluting any remaining defects. (The late tachyons are themselves unlikely to condense to anything but vacuum as shown in ).

Some Comments: This leads to an interesting brane world scenario.<sup>2</sup><sup>2</sup>2We thank Ian Kogan and Steve Abel for related discussions. Various dimensional branes and anti-branes wrap an initially compact spacetime. Higher dimensional branes if not coincident attract each other and find each other first as shown in . This leads to tachyon condensation and sometimes inflation of the cycles they were wrapping. The spacetime which inflates will inevitably contain embedded $`D3`$ branes and $`\overline{D}3`$ anti-branes which did not manage to find each other before the higher dimensional branes in which they were embedded annihilated and eventually inflated. Thus after inflation a spacetime will be created in which the predominant species of branes are $`D3`$ (or $`\overline{D}3`$) braneworlds and $`D1`$ and $`\overline{D}1`$ strings. Thus, although observers on a braneworld will see only their braneworld and none others and hence believe that their universe is very finely tuned to produce only one braneworld; in reality it will not finely tuned. Other branes do exist, but are simply too far off to see<sup>3</sup><sup>3</sup>3Note, in principle because of interactions with other branes (assume no supersymmetry) an observer on a braneworld would be be able to feel the presence of other branes. However, it is likely that if other branes are close enough to be felt by an observer on a braneworld that the density of branes is large enough to cause the universe to collapse. Thus, in viable scenarios, an observer should not be able to easily detect the presence of other branes..

Finally, we reiterate the motivation for tachyonic inflation. Although, density perturbations may be suppressed in the assisted inflation case, even if they are excessively large tachyonic inflation is still very interesting. Early bouts of tachyonic inflation may cure many cosmological problems (horizon, brane remnant, etc) and prevent the early universe from collapsing. Later bouts may provide the appropriate density perturbations, etc. Inflation depends only on the sign of $`\ddot{a}`$. Thus if the sign can be positive at one instant of time during the evolution of the universe, it is concievable it may be positive at many instants in time. Otherwise a selection rule must exist explaining why $`\ddot{a}`$ always chooses one sign and not the other.

We finish with one speculative comment. One situation where one may very realistically obtain many coincident branes and anti-branes is at points where some cycles of a compact manifold shrink or become degenerate. Generic compact manifolds will possess “pinching” singularities like the point $`P`$ in figure 1 and more generally the volume of the cycles of the compact surface will not be constant and may vary. Branes and anti-branes wrapping cycles of the manifold will minimize their energy and will try to move toward points where the homology cycles have minimum volume. Figure 1 shows the case where one cycle degenerates to a point. Such singularities or points of minimum volume will thus act as a sink for branes and anti-branes and once the branes reach them (assuming it takes a finite time ) they will be parallel and coincident. It is not inconceivable that these coincident brane and anti-brane pairs may then inflate, resolving singularities like $`P`$ by literally blowing them up. This has important applications to any compact initial state of the universe. As generic manifolds are singular and not regular, it is likely that the early universe’s compact manifold possessed degenerate cycles and cycles with varying volume. Our inflationary mechanism is possibly a means for removing singularities or points of small cycle volume, and making the early universe more regular.

Note added: Parts of this paper were presented at the UK Cosmology Meeting (Durham), Sept. 17, 2000, DAMTP Relativity Lunch Seminar (Cambridge), Nov. 3, 2000; Physics of Extra Dimensions Conference (Paris), June 25, 2001, String Phenomenology Summerfest (Sussex), July 5, 2001, and Beyond the Standard Model Workshop (Ambleside), August 28, 2001.

## Acknowledgements

We thank Carsten Van de Bruck, Fernando Quevedo and Neil Turok for discussions. A.C.D thanks PPARC. M.M also thanks the Cambridge Commonwealth Trust, Isaac Newton Trust, DAMTP, Hughes Hall and PPARC for financial support.