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# Generator Coordinate Truncations

## I INTRODUCTION

The self-consistent mean-field theories with a phenomenological nucleon-nucleon interaction have enjoyed a success in describing ground state properties of a wide range of atomic nuclei with only a few adjustable parameters (see Ref. for a recent review). They are now at a stage where the ground state correlations beyond the mean-field approximation have to be taken into account seriously. This is partly due to the fact that much more accurate calculations have been increasingly required in recent years because of the experimental progress in the production of nuclei far from the stability line, where the ground state correlation beyond the mean-field approximation may play an important role. The major part of the correlations produces effects which have smooth trends with proton and neutron number. These are already incorporated into the energy functionals of effective mean-field models as, e.g., Skyrme-Hartree-Fock or the relativistic mean-field model. However, the correlations associated with low-energy modes show strong variations with shell structure, and cannot be contained in a smooth energy-density functional. This concerns the low-energy quadrupole vibrations and all zero-energy modes associated with symmetry restoration. In fact, the correlation effects appear most dramatically for these symmetry modes as there are: the center of mass localization, the rotational symmetry, and the particle number conservation. Those correlation effects must be taken into account explicietly in order to develop a global theory which can be extrapolated to the drip-line regions.

There are many ways that correlation energies can be calculated. In Ref. , we investigated a method which uses the random phase approximation (RPA). We found that the RPA provides a useful correlation around a spherical as well as for a well deformed configurations, but it fails badly around the phase transition point between spherical and deformed. Because of this defect, the RPA approach does not seem the best method for a global theory. Recently, we have developed an alternative method, called the top-GOA, to calculate the ground state correlation energies based on the generator coordinate method . This is a generalization of the Gaussian Overlap Approximation (GOA) by taking into account properly the topology of the generator coordinate. This method can be easily applied to the variation after projection (VAP) scheme, where the energy is minimized after the mean-field wave function is projected on to the eigenstates of the symmetry . We have tested this method on the three-level Lipkin model, which consists of one vibrational degree of freedom and one rotational , and have confirmed that the method provides an efficient computational means to calculate ground state correlation energies for the full range of coupling strengths.

In this paper, we continue our study on the correlation energies using a model which contains the full degrees of freedom of quadrupole motion. To this end, we use a $`sd`$ interacting boson model (IBM), which may be viewed as a 6-level extension of the Lipkin model . The IBM is particularly tailored for the description of the low-lying collective modes, thus provides a good testing ground for the present studies of correlations. In realistic systems, treating all the five quadrupole degrees of freedom is a difficult task in many aspects. Even if one restricts oneself to the rotational degrees of freedom, one in general has to deal with integrals over the three Euler angles, $`\varphi `$, $`\theta `$, and $`\chi `$. The full triaxial projection is still too costly, since a number of rotated wave functions may be required in order to get a converged result. Also, the top-GOA scheme for triaxial nuclei is not as simple as in the three-level Lipkin model, because one has to take into account properly the coupling among the three Euler angles. How can one overcome these difficulties? We shall study here two approximate projection methods. One is the approximate angular momentum projection proposed by Bonche et al., which uses the $`S_3`$ subgroup of the rotation group. With this approximation, one needs only five rotated wave functions. The other scheme which we consider is the axially symmetric approximation, where the energy is minimized with respect to the deformation $`\beta `$ only, setting the triaxiality $`\gamma `$ equal to zero. With this approximation, the integrations for the $`\varphi `$ and $`\chi `$ angles become unnecessary, reducing the projection to a one-dimensional integral over $`\theta `$. The axially symmetric approximation has been widely used in the mean-field calculations , where the approximation seems reasonable given that the most nuclei do not have a static triaxial ground state. However, it is not obvious whether the approximation remains valid when the fluctuations around the mean-field configuration are included, especially when the deformation is small.

The paper is organized as follows. In Sec. II, we set up the model Hamiltonian and discuss several approaches. These include the mean-field approximation, the full triaxial angular momentum projection and its approximation, the axially symmetric approximation, and the top-GOA for the axial projection. In Sec. III, we compare these schemes with the exact solutions of the Hamltonian obtained from the matrix diagonalization. We especially focus on the feasibility of each method in realistic systems. We then summarize the paper in Sec. IV.

## II $`sd`$ boson Hamiltonian

Consider a $`N`$ boson system whose Hamiltonian is given by,

$$H=H_0+V=ϵ\underset{\mu }{}d_\mu ^{}d_\mu \frac{1}{2}\underset{\mu }{}Q_\mu ^{}Q_\mu .$$
(1)
The first term expresses the single-particle Hamiltonian $`H_0`$, while the second term is the residual quadrupole-quadrupole interaction. The quadrupole operator $`Q_\mu `$ is defined as

$$Q_\mu =\lambda _1(s^{}\stackrel{~}{d}_\mu +d_\mu ^{}s)+\lambda _2[d^{}\stackrel{~}{d}]^{(2\mu )},$$
(2)
where $`\stackrel{~}{d}_\mu =()^\mu d_\mu `$. When $`\lambda _1=\lambda _2=0`$ and $`ϵ>0`$, the ground state is the $`s`$-boson condensed state, whose wave function is given by $`(s^{})^N/\sqrt{N!}|`$. For a finite value of $`\lambda _1`$ and $`\lambda _2`$, the Hamiltonian may be diagonalized using the number basis given by,

$$|\{n\}=|n_sn_{d_2}n_{d_1}n_{d_0}n_{d_1}n_{d_2},$$
(3)
taking only the configurations satisfying

$`n_s+n_{d_2}+n_{d_1}+n_{d_0}+n_{d_1}+n_{d_2}`$ $`=`$ $`N,`$ (4)
$`2n_{d_2}n_{d_1}+n_{d_1}+2n_{d_2}`$ $`=`$ $`0.`$ (5)
The first condition, (4), constrains the boson number, while the second equation, (5), is the condition that the $`z`$ component of the angular momentum is zero. With these constraints, the basis has a dimenion of 5 for $`N=2`$, 18 for $`N=4`$, and 203 for $`N=10`$. We are going to compare the exact solutions obtained in this way with results of the collective treatment based on the mean-field approximation plus angular momentum projection.

### A Mean-field approximation

We first solve the Hamiltonian in the mean-field approximation. To this end, we consider an intrinsic deformed mean-field state given by

$$|\beta \gamma =\frac{1}{\sqrt{N!}}(b^{})^N|,$$
(6)
where the deformed boson operator is defined as

$$b^{}=\frac{1}{\sqrt{1+\beta ^2}}\left(s^{}+\beta \mathrm{cos}\gamma d_0^{}+\frac{\beta }{\sqrt{2}}\mathrm{sin}\gamma (d_2^{}+d_2^{})\right).$$
(7)
The parameter $`\beta `$ accoutns for the global deformation and $`\gamma `$ for triaxiality. The deformation energy surface then reads

$`E_{\mathrm{MF}}(\beta ,\gamma )`$ $`=`$ $`\beta \gamma |H|\beta \gamma ,`$ (8)
$`=`$ $`ϵ{\displaystyle \frac{N\beta ^2}{1+\beta ^2}}`$ (11)
$`{\displaystyle \frac{1}{2}}{\displaystyle \frac{N}{(1+\beta ^2)^2}}\lambda _1^2\{(1+\beta ^2)(5+(1+{\displaystyle \frac{\lambda _2^2}{\lambda _1^2}})\beta ^2)`$
$`+(N1)(4\beta ^2\sqrt{{\displaystyle \frac{32}{7}}}{\displaystyle \frac{\lambda _2}{\lambda _1}}\beta ^3\mathrm{cos}3\gamma +{\displaystyle \frac{2}{7}}{\displaystyle \frac{\lambda _2^2}{\lambda _1^2}}\beta ^4)\}.`$
One finds that the energy minimum appears on the prolate side ($`\beta >0,\gamma =0`$) when $`\lambda _2/\lambda _1<0`$, while it is on the oblate side ($`\beta >0,\gamma =\pi /3`$) for $`\lambda _2/\lambda _1>0`$. When $`\lambda _2`$ is zero, the energy surface is independent of $`\gamma `$, corresponding to the $`\gamma `$-unstable case.

### B Triaxial Angular Momentum Projection

When $`\beta `$ is non-zero, the intrinsic wave function (6) is not an eigenstate of the total angular momentum $`J`$. One can project this state onto the $`J=0`$ state as

$$|\beta \gamma ,J=0𝑑\mathrm{\Omega }\widehat{R}(\mathrm{\Omega })|\beta \gamma =_0^{2\pi }𝑑\varphi _0^{2\pi }𝑑\chi _0^\pi \mathrm{sin}\theta d\theta \widehat{R}(\varphi ,\theta ,\chi )|\beta \gamma ,$$
(12)
where $`\widehat{R}(\mathrm{\Omega })`$ is the rotation operator. The corresponding energy is given by

$$E_{\mathrm{proj}}(\beta ,\gamma )=\frac{𝑑\mathrm{\Omega }\beta \gamma |H\widehat{R}(\mathrm{\Omega })|\beta \gamma }{𝑑\mathrm{\Omega }\beta \gamma |\widehat{R}(\mathrm{\Omega })|\beta \gamma }.$$
(13)
Notice that the rotated wave function can be expressed in terms of the rotated boson operator as

$$|\beta \gamma \mathrm{\Omega }\widehat{R}(\mathrm{\Omega })|\beta \gamma =\frac{1}{\sqrt{N!}}(b_R^{})^N|,$$
(14)
with

$`b_R^{}\widehat{R}(\mathrm{\Omega })b^{}\widehat{R}^1(\mathrm{\Omega })`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{1+\beta ^2}}}(s^{}+\beta \mathrm{cos}\gamma {\displaystyle \underset{m}{}}D_{m0}^2(\mathrm{\Omega })d_m^{}`$ (16)
$`+{\displaystyle \frac{\beta }{\sqrt{2}}}\mathrm{sin}\gamma {\displaystyle \underset{m}{}}(D_{m2}^2(\mathrm{\Omega })+D_{m2}^2(\mathrm{\Omega }))d_m^{}),`$
where $`D_{mm^{}}^2(\mathrm{\Omega })`$ is the Wigner’s $`D`$ function. The overlaps in the projected energy (13) can be expressed in terms of commutators such as

$`[b,b_R^{}]`$ $`=`$ $`{\displaystyle \frac{1}{1+\beta ^2}}(1+\beta ^2\mathrm{cos}^2\gamma d_{00}^2(\theta )+\beta ^2\mathrm{sin}^2\gamma [d_{22}^2(\theta )\mathrm{cos}(2\varphi +2\chi )+d_{22}^2(\theta )\mathrm{cos}(2\varphi 2\chi )]`$ (18)
$`+\sqrt{2}\beta ^2\mathrm{sin}\gamma \mathrm{cos}\gamma d_{20}^2(\theta )[\mathrm{cos}(2\chi )+\mathrm{cos}(2\varphi )]).`$
The results are

$`I(\mathrm{\Omega })`$ $``$ $`\beta \gamma |\widehat{R}(\mathrm{\Omega })|\beta \gamma =[b,b_R^{}]^N,`$ (19)
$`{\displaystyle \frac{H_0(\mathrm{\Omega })}{I(\mathrm{\Omega })}}`$ $``$ $`{\displaystyle \frac{\beta \gamma |H_0\widehat{R}(\mathrm{\Omega })|\beta \gamma }{\beta \gamma |\widehat{R}(\mathrm{\Omega })|\beta \gamma }}=ϵN\left(1{\displaystyle \frac{1}{[b,b_R^{}]}}\right),`$ (20)
$`{\displaystyle \frac{V(\mathrm{\Omega })}{I(\mathrm{\Omega })}}`$ $``$ $`{\displaystyle \frac{\beta \gamma |V\widehat{R}(\mathrm{\Omega })|\beta \gamma }{\beta \gamma |\widehat{R}(\mathrm{\Omega })|\beta \gamma }}={\displaystyle \frac{N}{2}}{\displaystyle \frac{1}{[b,b_R^{}]}}{\displaystyle \underset{m}{}}[[b,Q_m^{}],[Q_m,b_R^{}]]`$ (22)
$`{\displaystyle \frac{N(N1)}{2[b,b_R^{}]^2}}{\displaystyle \underset{m}{}}[b,[Q_m,b_R^{}]][[b,Q_m^{}],b_R^{}].`$
Here, we have used the relation

$$[\widehat{A},\widehat{B}^N]=N\widehat{B}^{N1}[\widehat{A},\widehat{B}]+\frac{1}{2}N(N1)\widehat{B}^{N2}[[\widehat{A},\widehat{B}],\widehat{B}]+\mathrm{},$$
(23)
for arbitrary operators $`\widehat{A}`$ and $`\widehat{B}`$. We give an explicit expression for the quadrupole commutators, $`[Q_m,b_R^{}]`$ and $`[Q_m,b^{}]`$, in the Appendix.

In practice, one can evaluate the integrals in Eq. (13) as follows. First notice that the integration intervals for the $`\chi `$ and $`\varphi `$ angles can be reduced from $`(0,2\pi )`$ to $`(0,\pi )`$ since the $`K`$ quantum number is even for the intrinsic state (6) . Next, because of the reflection symmetry of the intrinsic wave function (6) with respect to the $`z`$ plane, the integration range for the $`\theta `$ angle can be reduced to $`(0,\pi /2)`$. One can then apply the Gauss-Legendre quadrature formula to the $`\theta `$ integral, and the Gauss-Chebyschev formula to the $`\chi `$ and $`\varphi `$ integrals . One may also try the simpler Simpson formula. We will check the convergence of these formulas in the next section.

### C Approximate Triaxial Projection with Octahedral Group

Bonche et al. have considered an approximation to the triaxial angular momentum projection (12) based on the octahedral rotation group, that is a group formed from permutations of the principal axes of inertia . With this representation, the projected wave function (12) is approximated as

$$|\beta \gamma ,J=0\underset{i=1}{\overset{24}{}}\widehat{S}_i|\beta \gamma ,$$
(24)
where $`\widehat{S}_i`$ are the 24 elements of the octahedral group. In our case with states even under parity, the octahedral group is reduced to $`S_3`$, the group of permutations of three objects (the $`x,y,z`$ axes). The 6 rotations to be treated are ,

$`\widehat{S}_1`$ $`=`$ $`\widehat{R}(0,0,0)=1,`$ (25)
$`\widehat{S}_2`$ $`=`$ $`\widehat{R}(\pi ,\pi /2,0),`$ (26)
$`\widehat{S}_3`$ $`=`$ $`\widehat{R}(\pi /2,\pi /2,0),`$ (27)
$`\widehat{S}_4`$ $`=`$ $`\widehat{R}(\pi /2,\pi /2,\pi /2),`$ (28)
$`\widehat{S}_5`$ $`=`$ $`\widehat{R}(0,\pi ,\pi /2),`$ (29)
$`\widehat{S}_6`$ $`=`$ $`\widehat{R}(0,\pi ,\pi /2).`$ (30)
### D Axial Projection

When the triaxiality $`\gamma `$ is zero, the $`\varphi `$ and $`\chi `$ integrals in Eq. (12) become trivial. The triple integral is then reduced to a much simpler single integral with respect to the angle $`\theta `$. This simplifies the projected energy (13) to

$$E_{\mathrm{proj}}(\beta )=\frac{_1^1d(\mathrm{cos}\theta )(H_0(\theta )+V(\theta ))}{_1^1d(\mathrm{cos}\theta )I(\theta )},$$
(31)
where the overlaps in this axial approximation read

$`I(\theta )`$ $`=`$ $`{\displaystyle \frac{1}{(1+\beta ^2)^N}}\left(1+{\displaystyle \frac{\beta ^2}{2}}(23\mathrm{sin}^2\theta )\right)^N,`$ (32)
$`{\displaystyle \frac{H_0(\theta )}{I(\theta )}}`$ $`=`$ $`ϵN{\displaystyle \frac{\beta ^2(1\frac{3}{2}\mathrm{sin}^2\theta )}{1+\beta ^2(1\frac{3}{2}\mathrm{sin}^2\theta )}},`$ (33)
$`{\displaystyle \frac{V(\theta )}{I(\theta )}}`$ $`=`$ $`{\displaystyle \frac{N}{2}}{\displaystyle \frac{1}{[1+\beta ^2(1\frac{3}{2}\mathrm{sin}^2\theta )]^2}}`$ (37)
$`\times \{(1+\beta ^2(1{\displaystyle \frac{3}{2}}\mathrm{sin}^2\theta ))(5\lambda _1^2+(\lambda _1^2+\lambda _2^2)\beta ^2(1{\displaystyle \frac{3}{2}}\mathrm{sin}^2\theta ))`$
$`+(N1)\beta ^2(\lambda _1^2(1+3\mathrm{cos}^2\theta )+{\displaystyle \frac{4}{\sqrt{14}}}\lambda _1\lambda _2\beta (13\mathrm{cos}^2\theta )`$
$`+{\displaystyle \frac{\lambda _2^2}{14}}\beta ^2(49\mathrm{sin}^2\theta \mathrm{cos}^2\theta ))\}.`$
The axiallay projected energy (31) depends, of course, only on the global deformation $`\beta `$. VAP means then to minimize the projected energy with respect to the deformation parameter $`\beta `$.

### E Top-GOA for Axial Projection

A further simplification may be achieved using a second-order approach, the extended Gaussian Overlap Approximation (top-GOA). In this scheme, the overlaps are expanded up to second order derivatives with respect to the generator coordinate while retaining its topology. For the axial projection considered in the previous subsection, the procedure is very similar as in Ref.  for the three-level Lipkin model. From Eqs. (3237), it is clear that a natural choice for the expansion variable is $`\mathrm{sin}\theta `$. Expanding the overlaps with respect to $`\mathrm{sin}\theta `$, one obtains

$`I(\theta )`$ $``$ $`\mathrm{exp}\left({\displaystyle \frac{3}{2}}{\displaystyle \frac{N\beta ^2}{1+\beta ^2}}\mathrm{sin}^2\theta \right),`$ (38)
$`{\displaystyle \frac{H_0(\theta )+V(\theta )}{I(\theta )}}`$ $``$ $`E_{\mathrm{MF}}(\beta )+{\displaystyle \frac{H_2(\beta )}{2}}\mathrm{sin}^2\theta ,`$ (39)
where $`E_{\mathrm{MF}}(\beta )`$ is the mean-field energy given by Eq. (11) (with $`\gamma =0`$), and $`H_2(\beta )`$ is defined as

$$H_2(\beta )=\frac{d^2}{d\theta ^2}\frac{H_0(\theta )+V(\theta )}{I(\theta )}|_{\theta =0}.$$
(40)
Note that we have exponentiated the normalization overlap $`I(\theta )`$ following the idea of the Gaussian overlap approximation .

## III Numerical Results

### A Comparison of projection schemes

The exact ground state for the model Hamiltonian (1) and the various integrals needed for the projection schemes are solved numerically by standard methods. Figure 1 compares the exact solution of the Hamiltonian with the several approximations to the triaxial angular momentum projection for $`N`$=4 and $`ϵ=1`$. The interaction strength $`\lambda _2`$ is set to be $`\lambda _2/\lambda _1=\sqrt{7}/4`$ for each $`\lambda _1`$, that is a half the SU(3) value, $`(\lambda _2/\lambda _1)_{\mathrm{SU}(3)}=\sqrt{7}/2`$ . The top panel of the figure shows the ground state correlation energy, i.e., a difference between the ground state and the mean-field energies, as a function of the interaction strength $`\lambda _1`$. The mean-field energy is obtained by minimizing the energy surface (11). The optimum deformation parameter $`\beta `$ thus obtained is shown by the thin solid line in the middle panel. One sees the phase transition between the spherical and the deformed configurations at $`\lambda _1=0.47`$. The results of full triaxial angular momentum projection, obtained by minimizing the projected energy surface (13), are shown by the solid circles in the top panel. These results reproduce well the exact results, indicating that the vibrational contribution is not large in this model. The optimum deformations $`\beta `$ and $`\gamma `$ are shown by the thick solid line in the middle and the bottom panels, respectively. In contrast to the mean-field approximation, the optimum deformation $`\beta `$ is finite for all the values of $`\lambda _1`$, showing no phase transition . This is a well-known feature of the variation after projection (VAP) scheme . The dotted line in the figure denotes the results of the approximate triaxial angular momentum projection by the $`S_3`$ subgroup of the rotation group. This method does not seem to provide enough correlation energy, and the agreement with the exact results is poor for all the region of $`\lambda _1`$.

What is the role played by the triaxiality $`\gamma `$ in these calculations? In order to study this, we show the results of full axial projection by the dashed line in the figure. These are obtained by minimizing the energy function (31), which is equivalent to minimizing (13) while keeping $`\gamma =`$0. We find that this approximation reproduces the exact solution remarkably well. The result might appear surprising, since the axially symmetric approximation is not expected to work near spherical, where all the five quadrupole degrees of freedom should contribute in a similar way. However, as we have already discussed, the VAP scheme always leads to a well developed deformation even when the mean-field configuration is spherical (see the middle panel), and such “dangerous” region can be avoided. Moreover, even though the optimum deformation can be small when the interaction strength is very small, this is an irrelevant case since the correlation effect is small there. Figure 2 shows the projected energy surface $`E_{\mathrm{proj}}(\beta ,\gamma )`$, measured with respect to the energy of the pure configuration, $`s^4`$, at $`\lambda _1=0.5`$ and $`\beta `$=0.741 as a function of triaxiality $`\gamma `$. One sees that the energy gain due to the triaxial deformation is indeed small, being consistent with the performance of the axially symmetric approximation shown in fig.1. We summarize the results for $`\lambda _1=0.5`$ in Table I.

As a further test of the axially symmetric approximation, we repeat the calculations for $`\lambda _2/\lambda _1=0`$, that is the $`\gamma `$ unstable case. The results are shown in fig. 3, where the meaning of each line is the same as in fig. 1. Note that the optimum triaixiality parameter $`\gamma `$ in the triaxial angular momentum projection is 30 degree for all the values of $`\lambda _1`$, reflecting the $`\gamma `$ unstable nature of the mean-field approximation. In this case, the performance of the axial approximation is not as good as in fig.1 (see the dashed line). However, it still provides about 80% of correlation energy at $`\lambda _1`$ =1, and slightly larger at smaller values of $`\lambda _1`$, which may be acceptable even in realistic systems.

We notice here that the axially symmetric approximation is sufficient for $`N=2`$ irrespective of the value of $`\lambda _1`$ and $`\lambda _2`$. From Eqs. (12) and (14), the (normalized) wave function for $`J=0`$ state reads

$$|\beta \gamma ,J=0=\frac{1}{\sqrt{2+\frac{2}{5}\beta ^4}}[\sqrt{2}\frac{s^{}s^{}}{\sqrt{2}}+\frac{\beta ^2}{5}(2d_2^{}d_2^{}2d_1^{}d_1^{}+\sqrt{2}\frac{d_0^{}d_0^{}}{\sqrt{2}})]|,$$
(41)
for any value of $`\gamma `$. The projected wave function is thus independent of $`\gamma `$, and so is the projected energy surface. We also note that the axially symmetric approximation becomes exact in the limit of $`N\mathrm{}`$, as was argued by Kuyucak and Morrison using the $`1/N`$ expansion technique . For $`N=2`$, the wave function (41) is in fact exact, when $`\beta `$ is minimized. This follows from the observation there are only two $`J=0`$ states in the $`(sd)^4`$ configuration space, and their relative amplitudes can be set by a suitable choice of $`\beta `$, in case of attractive interactions. We have checked the trend in between the two limits, $`N=2`$ and large $`N`$. The influence of triaxiality are found strongest around $`N=4`$, where the correlation effects are also largest. The effect of triaxiality then decreases slowly as the boson number $`N`$ increases.

### B Efficient angular momentum projection

We next discuss the feasibility of the angular momentum projection. From a computational point of view, it is a costly operation to apply the rotation operator to a mean-field configuration and take overlaps with it. Thus one wants to minimize the number of points in the angular integration mesh. Figure 4 shows the convergence of the angular integrals in the projected energy surface (13) with respect to the number of rotated wave functions $`N_{\mathrm{rot}}`$, for the same parameter set as in fig. 2. Notice that the relations $`[H,P_J]=0`$ and $`(P_J)^2=P_J`$ are used in deriving Eq. (13), where $`P_J`$ is the projection operator. For a finite value of $`N_{\mathrm{rot}}`$, these relations may be violated, and consequently, the numerical formula does not give an upper bound of the energy. The open circles are the results of the Simpson method, while the closed circles are obtained with the Gaussian quadrature formulas (see Sec. II-C). These are for fixed values of deformation parameters $`\beta `$ and $`\gamma `$, as indicated in the inset of the figure. The upper panel is for the axial projection, while the lower panel for the triaxial projection. Note that the former is plotted as a function of $`N_{\mathrm{rot}}`$, while the latter involves the three integrals and is plotted as a function of $`(N_{\mathrm{rot}})^{1/3}`$. For the Simpson method, we exclude the $`(\varphi ,\theta ,\chi )=(0,0,0)`$ point in counting the number of state $`N_{\mathrm{rot}}`$ in the horizontal axis. This state corresponds to the unrotated state from which the rotated wave functions are constructed, regardless of which quadrature formula one uses. The figure also shows the result of top-GOA and the approximate triaxial projection with the $`S_3`$ group as a comparison, which correspond to $`N_{\mathrm{rot}}=1`$ and 5, respectively. From the figure, one observes that the convergence for the axial projection is quick if one uses the Gauss-Legendre quadrature formula. The energy is almost converged at $`N_{\mathrm{rot}}`$ = 3. The Simpson method, on the other hand, requires more terms to achieve the convergence. For the triaxial projection, a similar convergence is seen for each of the three integrals. However, the required number of rotated wave functions is as large as 27 in total, making the triaxial angular momentum projection with the VAP minimization impractical. The situation is even worse for a larger value of $`N`$. To demonstrate this, figure 5 shows the results for $`N=10`$. The convergence is somewhat slower in this system compared with the $`N=4`$ case. Note that the $`N_{\mathrm{rot}}`$ points-Gauss-Legendre formula is exact when the maximum spin in the intrinsic state is $`J_{\mathrm{max}}=2N_{\mathrm{rot}}2`$ . In the present $`sd`$ model, the maximum spin $`J_{\mathrm{max}}`$ is given by $`2N`$, and therefore the more points are needed in order to get a convergence for the larger value of $`N`$.

Lastly, we discuss the applicability of the top-GOA approach to axial projection (see Sec. II-E). This approach requires only one slightly rotated wave function in order to evaluate the second derivatives. Figure 6 shows the correlation energy for $`N=4`$ obtained with the top-GOA approximation (the dotted line), and with the full axial projection (the dashed line). The figure also contains the exact solutions as a comparison. The upper panel is for $`\lambda _2/\lambda _1=\sqrt{7}/4`$, while the lower panel is for $`\lambda _2/\lambda _1=0`$. We see that the top-GOA approximation reproduces the full projection reasonably well. The performance is somewhat better for $`\lambda _2/\lambda _1=\sqrt{7}/4`$. As was discussed in Ref. , the applicability of the top-GOA approaches increases quickly for a larger value of boson number $`N`$. Indeed, the upper panel of figs. 4 and 5 indicates that the agreement between the top-GOA and the exact projection significantly improves when $`N`$=10.

## IV Summary

We have used the $`sd`$-interacting boson model to investigate projections in a generator coordinate approach to calculate the ground state correlation energy associated with the quadrupole motion. Our conclusions about the efficiency of various approximations are clear. The full angular momentum projection of a triaxial intrinsic state requires a large number of rotated wave functions, and it is too costly for realistic calculations. On the other hand, we found that the angular momentum projection of an axial intrinsic state provides a useful ground state correlation energy. The axially symmetric approximation is exact for $`N=2`$ and $`N=\mathrm{}`$. The number of rotated wave functions needed there is order of 4 if one uses the Gauss-Legendre quadrature formula to compute the angle integral. The approximate triaxial projection using the $`S_3`$ group requires 5 rotated wave functions and still performs rather poorly. We thus conclude that the axial projection provides the most promising method to compute systematically the ground state correlation energy for deformation.

In applying any projection or generator coordinate expansion, however, one has to bear in mind that up to now the energy density functional is defined for a single Slater determinant state. It is not designed for a multi-determinantal wave function such as the projected state, and there are ambiguities in calculating the density-dependent interaction energy using the energy functional. Although several recipes have been proposed, they are all subject to a conceptional problem. This difficulty can be avoided in either the following ways. One is to use the top-GOA approximation, which can be formulated in terms of the expectation values in the mean-field wave function . We have studied the applicability of the top-GOA with the present model, and have shown that it already gives a reasonable result for $`N=4`$ and the performance improves for larger values of $`N`$. Alternatively, one may also specify the density-dependence in more detail to remove ambiguities. Along these lines, a new form of the Skyrme interaction was recently proposed by Duguet and Bonche . In either way, the axially symmetric approximation leads to a substantial simplification to perform the angular momentum projection with only a few Slater determinants, providing a useful means to construct a microscopic global theory for the nuclear binding energy systematics.

## acknowledgments

The authors wish to thank H. Flocard, P.-H. Heenen, E. Khan, J. Libert, P. Schuck, Nguyen Van Giai, and N. Vin Mauh, for discussions motivating this study. K.H. and G.F.B. also thank the IPN Orsay for their warm hospitality where this work was carried out. G.F.B. also received support from the Guggenheim Foundation and the U.S. Department of Energy. K.H. acknowledges support from the the Kyoto University Foundation. P.-G.R. acknowledges support from the Bundesministerium für Bildung und Forschung (BMBF), Project No. 06 ER 808.

## A Quadrupole commutators

In this Appendix, we give an explicit expression for the quadrupole commutators, $`[Q_m,b_R^{}]`$ and $`[Q_m,b^{}]`$, in Eq. (22). For this purpose, it is convenient to use a compact notation for the boson operator, $`b_{lm}`$, where $`b_{00}=s`$ and $`b_{2m}=d_m`$. Using this notation, we express the quadrupole operator $`Q_m`$ and the rotated boson operator $`b_R^{}`$ as

$$Q_m=\underset{l_1,m_1}{}\underset{l_2,m_2}{}q_{l_1m_1,l_2m_2}^{(m)}b_{l_1m_1}^{}b_{l_2m_2},$$
(A1)
and

$$b_R^{}=\underset{l,m}{}B_{lm}(\mathrm{\Omega })b_{lm}^{},$$
(A2)
respectively. Here, the coefficients $`q_{l_1m_1,l_2m_2}^{(m)}`$ and $`B_{lm}(\mathrm{\Omega })`$ are given by,

$`q_{00,2m_1}^{(m)}`$ $`=`$ $`()^m\lambda _1\delta _{m_1,m},`$ (A3)
$`q_{2m_1,00}^{(m)}`$ $`=`$ $`\lambda _1\delta _{m_1,m},`$ (A4)
$`q_{2m_1,2m_2}^{(m)}`$ $`=`$ $`()^{m_2}2m_1\mathrm{\hspace{0.17em}2}m_2|2m\lambda _2,`$ (A5)
$`B_{00}(\mathrm{\Omega })`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{1+\beta ^2}}},`$ (A6)
$`B_{2m}(\mathrm{\Omega })`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{1+\beta ^2}}}\left(\beta \mathrm{cos}\gamma D_{m0}^2(\mathrm{\Omega })+{\displaystyle \frac{\beta }{\sqrt{2}}}\mathrm{sin}\gamma \left(D_{m2}^2(\mathrm{\Omega })+D_{m2}^2(\mathrm{\Omega })\right)\right).`$ (A7)
From Eqs. (A1) and (A2), one finds

$$[Q_m,b_R^{}]=\underset{l_1,m_1}{}\underset{l_2,m_2}{}q_{l_1m_1,l_2m_2}^{(m)}B_{l_2m_2}(\mathrm{\Omega })b_{l_1m_1}^{}.$$
(A8)
The commutator $`[Q_m,b^{}]`$ can be obtained by setting $`\mathrm{\Omega }=0`$ in Eq. (A8). This yields,

$`[[b,Q_m^{}],[Q_m,b_R^{}]]`$ $`=`$ $`{\displaystyle \underset{l_1,m_1}{}}{\displaystyle \underset{l_2,m_2}{}}{\displaystyle \underset{l_3,m_3}{}}q_{l_1m_1,l_2m_2}^{(m)}q_{l_1m_1,l_3m_3}^{(m)}B_{l_2m_2}(\mathrm{\Omega })B_{l_3m_3}(0),`$ (A9)
$`[b,[Q_m,b_R^{}]]`$ $`=`$ $`{\displaystyle \underset{l_1,m_1}{}}{\displaystyle \underset{l_2,m_2}{}}q_{l_1m_1,l_2m_2}^{(m)}B_{l_2m_2}(\mathrm{\Omega })B_{l_1m_1}(0),`$ (A10)
$`[[b,Q_m^{}],b_R^{}]`$ $`=`$ $`{\displaystyle \underset{l_1,m_1}{}}{\displaystyle \underset{l_2,m_2}{}}q_{l_1m_1,l_2m_2}^{(m)}B_{l_1m_1}(\mathrm{\Omega })B_{l_2m_2}(0).`$ (A11)


text:
# Weakly nonlocal fluid mechanics - the Schrödinger equation

## 1. Introduction

Weakly nonlocal or coarse grained or gradient are attributes of theories from different fields of physics indicating that in contradistinction the traditional treatments, the governing equations of the theory depend on higher order gradients of the state variables. Weakly nonlocal is a nomination in continuum physics dealing with internal structures , coarse grained appears in statistically motivated thermodynamics , and gradient is frequently used in mechanics ). The simplest way to find weakly nonlocal equations can be exemplified by the Ginzburg-Landau equation which can be considered as a first weakly nonlocal extension of a homogeneous relaxation equation of an internal variable. The traditional derivation of the Ginzburg-Landau equation is based on a characteristic mixing of variational and thermodynamic considerations. One applies a variational principle for the static part and the functional derivatives are introduced as thermodynamic forces into a relaxation type equation. A clear variational derivation to obtain a first order differential equation is impossible without any further ado (e.g. without introducing new variables to avoid the first order time derivative, which is not a symmetric operator) . One can apply these kinds of arguments in continuum theories in general, preserving the doubled theoretical framework separating a reversible and an irreversible parts of the equations . However, there are also other systematic attempts to unify the two parts with different additional hypotheses  and to eliminate this inconsistency of the traditional approach.

The ultimate aim is to find a unified and predictive theoretical framework that involves higher order gradients in the governing equations of physics. All the approaches mentioned above are systematic in the sense that the gradient dependent terms are not introduced in an ad-hoc way, the Second Law of thermodynamics plays an important role in each of them. An analysis of the involved thermodynamics shows that in case of the Ginzburg-Landau equation one can determine the variational part purely from the requirement of a nonnegative entropy production, without any additional assumptions . This way of thinking shows why and in what sense and under what conditions is the Ginzburg-Landau form is distinguished among the possible other weakly nonlocal equations of a single internal variable (called order parameter in special cases).

However, the Ginzburg-Landau equation is only a prototypical example and several different weakly nonlocal differential equations can appear in continuum physics. It is well-known that quantum mechanics is a nonlocal theory. However, nonlocality is understood in different ways in the different treatments. A clear interpretation and appearance of nonlocality in quantum mechanics is that the Bohmian quantum potential depends on the derivatives of the quantum probability density . In this sense, quantum mechanics is a special weakly nonlocal (or coarse grained or gradient) fluid mechanics.

In this paper we investigate all possible weakly nonlocal extensions of fluid mechanics that are compatible with the Second Law. A straightforward application of Liu’s procedure gives the surprising consequence that a weakly nonlocal extension of traditional fluid mechanics in the density leads to a generalization of the Euler equation that incorporates the hydrodynamic model of quantum mechanics. Moreover, we will show that this model is distinguished among the different possible weakly nonlocal fluids in the sense that the characteristic Fisher information like form of the gradient dependent part of the entropy density function is a unique consequence of its isotropic and additivity properties. After these considerations we treat shortly some interpretational and conceptual problems, too. We argue that our investigations lead to a derivation of quantum mechanics that is preferable according to the principle of Occam’s razor because it is based on a minimal number of assumptions.

The starting point of our investigations is fluid mechanics. However, one should not consider it as a phenomenological theory with a rich and definite microscopic-molecular background, but rather as an empty bottle of general physical principles that are valid in any continuum (field) theory (e.g. balance of momentum, conservation of mass, Second Law, …). The approach of non-equilibrium thermodynamics fills this bottle with content using a step-by-step approach. Therefore, arriving at the so-called hydrodynamic model of quantum mechanics does not prevent us from transforming it to a wave function form and enjoying the advantages of a linear equation. However, we should know the physical content of the linearity and be aware of the price. For example it is well-known that the Schrödinger equation is not a reference frame independent, objective equation. Moreover, it cannot be written in a frame independent form because of its energetic origin . Similarly, canonical quantization is also frame/observer dependent (see e.g. ). However, the theories based on a momentum balance (e.g. the hydrodynamic model) are frame independent and objective .

## 2. Fluid mechanics in general

The basic state space of one-component fluid mechanics is spanned by the density $`\rho `$ and the velocity $`𝐯`$ of the fluid. Hydrodynamics is based on the balance of mass and the balance of momentum . Classical fluid mechanics is the theory where the constitutive space, the domain of the constitutive functions, is spanned by the basic state space $`(\rho ,𝐯)`$ and the gradient of the velocity $`𝐯`$. The pressure/stress tensor is the only constitutive quantity in the theory. The pressure function defines the material in continuum physics. For example, it determines whether it is a fluid or a solid, and whether it is a material in local equilibrium without memory or not, etc. Introducing higher order gradients of the basic variables into the constitutive space one can obtain weakly nonlocal extensions regarding the density and the velocity. In this paper we investigate the weakly nonlocal extension of classical fluid dynamics in the density.

The balance of mass in local substantial form can be written as

(1)
$$\dot{\rho }+\rho 𝐯=\sigma _m,$$

where $`\rho `$ is the density, $`𝐯`$ is the velocity, $`\sigma _m`$ is mass production, and the dot above the quantities denotes the substantial (comoving) derivative.

The balance of momentum, i.e. the Cauchy equation, is

(2)
$$\rho \dot{𝐯}+𝐏=\rho 𝐟,$$

where P is the pressure and f is the force density. For discussing the characteristics of continuum materials the effects given by the source terms do not play any role. The Second Law requires that the production of the entropy is nonnegative in insulated and source-free systems. Particularly in our case if there is no production of mass ($`\sigma _m=0`$) and there are no external forces ($`\rho 𝐟=\mathrm{𝟎}`$), then the production of entropy must be nonnegative

$$\rho \dot{s}+𝐣_s0.$$

The constitutive quantities in the above equations are the pressure P, the specific entropy $`s`$, and the conductive current $`𝐣_s`$ of the entropy. According to the Coleman-Mizel form of the Second Law, the entropy inequality is a constitutive requirement , that is, we are looking for constitutive functions that solve the inequality. Thus the entropy inequality should be a pure material property, it is required to be valid independently of the initial conditions. In the exploitation of the inequality Liu’s theorem plays an important technical role. Details of the different state spaces, more detailed description of thermodynamic concepts, and the applied mathematical methods (especially the Liu procedure) can be found in ; regarding the weakly nonlocal extension see .

Let us remark that, in fluid systems, the balances of different (kinetic, potential, internal and total) energies should all be considered . However, in our treatment, dealing with nonlocal extensions only in the density, the internal energy changes do not play role, therefore we avoided the computational complications coming from additional governing equations. In case of moving fluids it is better to regard the function $`s`$ as a generalized (kinetic) potential . However, avoiding the unnecessary extension of the terminology and emphasizing the very thermodynamic point of view of the argumentation, we call it entropy.

It is important that, in case of moving continua, the substantial time derivatives appear in the treatment, because these time derivatives express the time changes of the corresponding physical quantities in a frame fixed to the moving continuum. These time changes are independent of any external reference frames as one can see clearly in a frame independent treatment of continuum mechanics .

## 3. Nonlocal fluid mechanics - the Schrödinger-Madelung <br>equation

Fluid mechanics is treated in the case when the basic state space is that of classical hydrodynamics ($`\rho ,𝐯`$) and the constitutive space contains gradients of the density $`\rho `$ in addition to the classical case and is spanned by the variables $`(\rho ,\rho ,𝐯,𝐯,^2\rho )`$. Here $`^2\rho `$ denotes the second space derivative of $`\rho `$ (sometimes written as $`\rho `$, where $``$ is the traditional notation of the tensorial/dyadic product in hydrodynamics). The space of independent variables is spanned by the next time and space derivatives of the constitutive variables, that is, by $`(\dot{\rho },\dot{\rho },\dot{𝐯},\dot{𝐯},^2\dot{\rho }`$, $`^2𝐯,^3\rho )`$, as a consequence of the entropy inequality.

In applying the Liu procedure, the constraints are the balance of mass (1) and the balance of momentum (2). Moreover, because of the higher derivatives of density in the constitutive space, the space derivative of the mass balance is also to be considered as a constraint,

(3)
$$\dot{\rho }+\rho 𝐯+\rho 𝐯=0.$$

This situation is similar to what happen in case of the thermodynamic derivations of the Ginzburg-Landau equation , or in relativistic constitutive theories . On the other hand, higher order space derivatives of equation (3) cannot be constraints, because those contain derivatives that have already been included in the space of independent variables.

Now we apply Liu procedure, with the method of Lagrange-Farkas multipliers (see ) as

$`\rho D_1s\dot{\rho }`$ $`+`$ $`\rho D_2s(\rho \dot{)}+\rho D_3s\dot{𝐯}+\rho D_4s:(𝐯\dot{)}+\rho D_5s:(^2\rho \dot{)}+`$
$`D_1𝐣_s\rho `$ $`+`$ $`D_2𝐣_s:^2\rho +D_3𝐣_s:𝐯+D_4𝐣_s:^2𝐯+D_5𝐣_s:^3\rho +`$
$`\mathrm{\Gamma }_1(\dot{\rho }`$ $`+`$ $`\rho 𝐯)+\mathrm{\Gamma }_2(\dot{\rho }+\rho 𝐯+\rho 𝐯)+\mathrm{\Gamma }_3(\rho \dot{𝐯}+𝐏)0.`$
Here the multipliers $`\mathrm{\Gamma }_1,\mathrm{\Gamma }_2`$, and $`\mathrm{\Gamma }_3`$ were introduced for the constraints (1), (2) and (3), respectively. The subscript numbers denote derivation according to the corresponding variable in the constitutive space, $`(\rho ,\rho ,𝐯,𝐯,^2\rho )`$, e.g. $`D_1s=\frac{s}{\rho }`$. The source terms in the balances have been considered as zero. For what follows, it is important to observe that the substantial time derivative does not commute with the space derivative (gradient), instead, the following identities are to be applied:

$`(a\dot{)}`$ $`=`$ $`\dot{a}𝐯a,`$
$`(^2a\dot{)}`$ $`=`$ $`^2\dot{a}^2𝐯a2𝐯^2a.`$
For the sake of easier applicability we give these equations with indices, too:

$`(_ia\dot{)}`$ $`=`$ $`_i\dot{a}_iv_j_ja,`$
$`(_i_ja\dot{)}`$ $`=`$ $`_i_j\dot{a}_i_jv_k_ka2_iv_k_k_ja.`$
Here $`i,j,k=1,2,3`$ denote the Cartesian coordinates. Using these identities the terms in the above inequality can be rearranged as

$`(\rho D_1s\mathrm{\Gamma }_1)\dot{\rho }`$ $`+`$ $`(\rho D_2s\mathrm{\Gamma }_2)\dot{\rho }+\rho (D_3s\mathrm{\Gamma }_3)\dot{𝐯}+\rho D_4s:\dot{𝐯}+`$
$`\rho D_5s:^2\dot{\rho }`$ $`+`$ $`(D_5𝐣_s\mathrm{\Gamma }_3D_5𝐏):^3\rho +(D_4𝐣_s\mathrm{\Gamma }_3D_4𝐏):^2𝐯`$
$`\rho \mathrm{\Gamma }_2𝐯`$ $``$ $`\rho D_5s:(^2𝐯\rho +2𝐯^2\rho )\rho D_4s:(𝐯𝐯)+`$
$`(D_1𝐣_s\rho D_2s𝐯`$ $``$ $`\mathrm{\Gamma }_2𝐯\mathrm{\Gamma }_3D_1𝐏)\rho +(D_2𝐣_s\mathrm{\Gamma }_3D_2𝐏):^2\rho +`$
$`(D_3𝐣_s\rho \mathrm{\Gamma }_1𝐈`$ $``$ $`\mathrm{\Gamma }_3D_3𝐏):𝐯0`$
The multipliers of the independent variables are the Liu equations, respectively:

(4) $`\rho D_1s`$ $`=`$ $`\mathrm{\Gamma }_1,`$
(5) $`\rho D_2s`$ $`=`$ $`\mathrm{\Gamma }_2,`$
(6) $`D_3s`$ $`=`$ $`\mathrm{\Gamma }_3,`$
(7) $`D_4s`$ $`=`$ $`\mathrm{𝟎},`$
(8) $`D_5s`$ $`=`$ $`\mathrm{𝟎},`$
(9) $`(D_4j_s)_{jkl}`$ $``$ $`(\mathrm{\Gamma }_3)_i(D_4P)_{ijkl}(\mathrm{\Gamma }_2)_l\rho (\delta _{il}\delta _{jk}+\delta _{jl}\delta _{ik})/2=0.`$
(10) $`(D_5j_s)_{jkl}`$ $``$ $`(\mathrm{\Gamma }_3)_i(_3P)_{ijkl}=0`$
Here, the last two equations are given with indices to avoid misunderstanding. Equation (10) is symmetric in every tensorial component (for all permutations of $`j`$, $`k`$ and $`l`$), and (9) is symmetric in $`j`$ and $`k`$ because of the symmetry of the corresponding independent variables. In the following we are to solve Liu’s equations (4)-(9). As a consequence of (7) and (8), the specific entropy does not depend on the second gradient of $`\rho `$ and on the gradient of $`𝐯`$. Hence, $`s(\rho ,\rho ,𝐯,𝐯,^2\rho )=s(\rho ,\rho ,𝐯)`$. (4)-(6) give the Lagrange-Farkas multipliers as derivatives of the entropy. Therefore, from a thermodynamic point of view, they are a kind of generalized intensive variables in the theory . Let us treat the entropy as a primary physical quantity, that is we want to express the other constitutive functions with its help. Now, one can give a solution of (10) and (9) as

$`𝐣_s(\rho ,\rho ,𝐯,𝐯,^2\rho )`$ $`=`$ $`\mathrm{\Gamma }_3𝐏+{\displaystyle \frac{1}{2}}\rho \mathrm{\Gamma }_2𝐯+𝐣_0(\rho ,\rho ,𝐯)=`$
$`=`$ $`D_3s𝐏+{\displaystyle \frac{1}{2}}\rho ^2\left(D_2s𝐯+D_2s𝐯\right)+𝐣_0(\rho ,\rho ,𝐯),`$
where $`𝐣_0`$ is an arbitrary (differentiable) function. Thus Liu’s equations can be solved and yield the Lagrange-Farkas multipliers as well as restrictions for the entropy and the entropy current. Applying these solutions of the Liu equations, the dissipation inequality can be written as

$`\rho \dot{s}`$ $`+`$ $`𝐣_s=`$
$`=`$ $`𝐣_0+(D_3s):𝐏+[({\displaystyle \frac{\rho ^2}{2}}(D_2s𝐈+D_2s)\rho ^2D_1s𝐈]:𝐯0.`$
Here $`𝐈`$ denotes the second order unit tensor ($`\delta _{ij}`$). Let us now define a traditional fluid with a specific entropy of the following form

(11)
$$s(\rho ,\rho ,𝐯)=s_\mathrm{s}(\rho ,\rho )\frac{𝐯^2}{2}.$$

From this form it is clear that $`s_\mathrm{s}`$ corresponds to a static (equilibrium) specific entropy and $`s`$ is a kind of general non-equilibrium entropy closely connected to the kinetic potential of Glansdorff and Prigogine , as it was mentioned in the introduction. However, here we exploited the entropic representation of the variables and $`s_\mathrm{s}`$ depends also on the gradient of the density function. Now it is reasonable to introduce a new notation of the derivatives as $`_\rho :=D_1`$ and $`_\rho :=D_2`$.

Assuming an ordinary entropy current with $`𝐣_0=\mathrm{𝟎}`$ we can write the dissipation inequality and the entropy current as

(12)
$$𝐯:\left(𝐏\left[\rho ^2\left(\frac{1}{2}_\rho s_\mathrm{s}_\rho s_\mathrm{s}\right)𝐈\frac{\rho ^2}{2}_\rho s_\mathrm{s}\right]\right)0,$$

(13)
$$𝐣_s=𝐯𝐏+\frac{\rho ^2}{2}\left(_\rho s_s𝐯+_\rho s_\mathrm{s}𝐯\right).$$

The advantage of the entropy (11) of a traditional fluid is that the inequality (12) is solvable, because it has the force-current form of irreversible thermodynamics and contains the pressure as a single dynamic constitutive function ($`s_\mathrm{s}`$ is static and assumed to be known). We can define nonlocal reversible pressure as

(14)
$$𝐏^\mathrm{r}(\rho ,\rho ):=\frac{\rho ^2}{2}\left[\left(_2s_\mathrm{s}2_1s_\mathrm{s}\right)𝐈+_2s_\mathrm{s}\right].$$

If the total pressure is of this form then the entropy production is zero, there is no dissipation, the theory is reversible (conservative). If the entropy is local (independent of the gradient of the density) then we obtain

(15)
$$𝐏_{\text{Euler}}^\mathrm{r}(\rho ):=\rho ^2_\rho s_\mathrm{s}(\rho )𝐈,$$

therefore, the corresponding equations are of the ideal Euler fluid, where $`p(\rho )=\rho ^2_\rho s_\mathrm{s}(\rho )`$ is the scalar pressure function. From this form we can identify the relation of our generalized potential and the traditional entropy.

Introducing the viscous pressure $`𝐏^\text{v}`$ as usual, we can solve the dissipation inequality (12) and give the corresponding Onsagerian conductivity equation as

$$𝐏^\text{v}:=𝐏𝐏^\mathrm{r}=𝐋𝐯.$$

Here L is a nonnegative constitutive function. Let us recognize that if $`s_\mathrm{s}`$ is independent of the gradient of the density, L is constant, and $`𝐏^\text{v}`$ is an isotropic function of only $`𝐯`$, then we obtain the traditional Navier-Stokes fluid.

One can prove easily that the reversible part of the pressure of a traditional fluid is potentializable, i.e., there is a scalar valued function $`U`$ such that

(16)
$$𝐏^\mathrm{r}=\rho U.$$

$`U`$ can be calculated from the entropy function as

(17)
$$U=(\rho _\rho s_\mathrm{s})_\rho (\rho s_\mathrm{s}).$$

Therefore in case of reversible fluids the momentum balance can be written alternatively as

(18)
$$\rho \dot{𝐯}+𝐏^r=\mathrm{𝟎}\dot{𝐯}+U=\mathrm{𝟎}.$$

Giving the form of $`s_\mathrm{s}`$, we obtain some specific nonlocal fluids.

Schrödinger-Madelung fluid. Here the entropy is defined as

(19)
$$s_{\text{SchM}}(\rho ,\rho ,𝐯)=\frac{\nu _{\text{SchM}}}{2}\left(\frac{\rho }{2\rho }\right)^2\frac{𝐯^2}{2}=\frac{\nu _{\text{SchM}}}{8}(\mathrm{ln}\rho )^2\frac{𝐯^2}{2}.$$

where $`\nu _{\text{SchM}}`$ is a constant scalar. The corresponding reversible pressure is

(20)
$$𝐏_{\text{SchM}}^\mathrm{r}=\frac{\nu _{\text{SchM}}}{8}\left(\mathrm{\Delta }\rho 𝐈+^2\rho \frac{2\rho \rho }{\rho }\right),$$

where $``$ denotes the tensorial/dyadic product, as mentioned before. The potential is

(21)
$$U_{\text{SchM}}=\frac{\nu _{\text{SchM}}}{4\rho }\left(\mathrm{\Delta }\rho \frac{(\rho )^2}{2\rho }\right)=\frac{\nu _{\text{SchM}}}{2}\frac{\mathrm{\Delta }R}{R},$$

where we introduced $`R=\sqrt{\rho }`$ to show more clearly that (21) is the quantum potential in the de Broglie-Bohm version of quantum mechanics (if $`\nu _{\text{SchM}}=\mathrm{}^2/m^2`$) .

Further, the entropy current of the Schrödinger-Madelung fluid is

(22)
$$𝐣_{\text{SchM}}=𝐯𝐏_{\text{SchM}}^\mathrm{r}\frac{\nu _{\text{SchM}}}{8}(\rho 𝐯+\rho 𝐯).$$

###### Remark 3.1.

In the hydrodynamic model of quantum mechanics the pressure cannot be determined uniquely, because one concludes from the Schödinger equation that a neutral quantum fluid preserves the vorticity. Therefore in the hydrodynamic model the pressure is calculated from the potentializability condition (16) (from the potential) and thus one can add a curl of any function of the density and its gradient without changing the physics (Bernoulli equation). For example, replacing $`\mathrm{\Delta }\rho 𝐈+^2\rho `$ with $`2^2\rho `$ in (20) one obtains the Jánossy-Ziegler pressure . This is a (gauge) freedom in case of neutral fluids but it can be important when vorticity is not zero. In our thermodynamic derivation the pressure is the primary constitutive quantity, it is determined uniquely and the potentializability is the consequence of the thermodynamic structure.

Landau fluid. The simplest globally concave and isotropic entropy depends on the square of the density gradient. Because of the similarity to the Ginzburg-Landau free energy density, we will call Ginzburg-Landau fluid the material that is defined by the following form of the entropy

(23)
$$s_{\text{Lan}}(\rho ,\rho ,𝐯)=\nu _{\text{Lan}}\frac{(\rho )^2}{2}\frac{𝐯^2}{2}.$$

where $`\nu _{\text{Lan}}`$ is a constant coefficient. The corresponding reversible pressure function is

(24)
$$𝐏_{\text{Lan}}^\mathrm{r}=\nu _{\text{Lan}}\frac{\rho ^2}{2}\left(\mathrm{\Delta }\rho 𝐈+^2\rho \right).$$

The potential is

(25)
$$U_{\text{Lan}}=\nu _{\text{Lan}}\frac{1}{2}\left(\rho \mathrm{\Delta }\rho +\mathrm{\Delta }\frac{\rho ^2}{2}\right).$$

The entropy current can be also given, as

(26)
$$𝐣_{\text{Lan}}=𝐯𝐏_{\text{Lan}}^\mathrm{r}\nu _{\text{Lan}}\frac{\rho ^2}{2}(\rho 𝐯+\rho 𝐯).$$

Alternative fluid. The potential has the simplest form if the entropy is written as

(27)
$$s_{\text{Alt}}(\rho ,\rho ,𝐯)=\nu _{\text{Alt}}\frac{(\rho )^2}{4\rho }\frac{𝐯^2}{2}.$$

where $`\nu _{\text{Alt}}`$ is a constant coefficient. In this case the reversible pressure is

(28)
$$𝐏_{\text{Alt}}^\mathrm{r}=\frac{\nu _{\text{Alt}}}{4}\left(\rho (\mathrm{\Delta }\rho 𝐈+^2\rho )\rho \rho \right).$$

and the nonlocal term in the potential is simply

(29)
$$U_{\text{Alt}}=\frac{\nu _{\text{Alt}}}{2}\mathrm{\Delta }\rho .$$

Finally, the entropy current can be written as

(30)
$$𝐣_{\text{Alt}}=𝐯𝐏_{\text{Alt}}^\mathrm{r}\nu _{\text{Alt}}\frac{\rho }{4}(\rho 𝐯+\rho 𝐯).$$

## 4. The origin of quantum potential

An important property of the Schrödinger-Madelung fluid is that if the motion of the fluid is vorticity free, $`\times 𝐯=\mathrm{𝟎}`$, then the mass and momentum balances can be transformed into and united in the Schrödinger equation. Hence the balance of momentum (2) can be derived from a Bernoulli equation (in a given inertial reference frame). Defining a scalar valued phase (velocity potential) by

$$𝐯=\frac{\mathrm{}}{m}S,$$

the Bernoulli equation is obtained from the second part of (18) written as

(31)
$$\frac{\mathrm{}}{m}\frac{S}{t}=\frac{𝐯^2}{2}+U_{\text{SchM}}.$$

Then, introducing a single complex valued function $`\psi :=Re^{iS}`$ that unifies $`R=\sqrt{\rho }`$ and $`S`$, it is easy to find that sum of (1) multiplied by $`i\mathrm{}e^{iS}/(2R)`$ and (31) multiplied by $`mRe^{iS}`$ form together the Schrödinger equation for free particles

(32)
$$i\mathrm{}\frac{\psi }{t}=\frac{\mathrm{}^2}{2m}\mathrm{\Delta }\psi .$$

Therefore, what we have accomplished is a kind of derivation of the quantum mechanics in a very general framework. Moreover, we have obtained some more, different but related fluid models. At this point several questions can arise. What is the relation of this thermodynamic derivation to other approaches? Are there ’quantized’ solutions of the Landau or alternative fluids under similar conditions that in quantum mechanics? Are there any distinctive properties of the Schrödinger-Madelung model among the other weakly nonlocal fluids?

First of all, to understand the results of Liu procedure from a different point of view, let us observe that equation (17) has an Euler-Lagrange form. Therefore, one can derive it from a traditional Hamiltonian variational principle with the Lagrangian density $`(\rho ,\rho )=\rho s_\mathrm{s}(\rho ,\rho )`$!

Moreover, in case of rotational free motion, the mass and momentum balances can be calculated from a variational principle (see e.g. ). In our thermodynamic train of thought the existence of a Hamiltonian variational principle was not a starting point, but a consequence of the Second Law in a special reversible case.

It is interesting to observe that the Schrödinger-Madelung model is not distinguished from the other two fluids in producing static ”quantum” solutions. The static fluid dynamic equations give a generalized eigenvalue problem

(33)
$$(\rho _\rho s_\mathrm{s})_\rho (\rho s_\mathrm{s})=U=const.$$

Because $`U`$ is given as a functional derivative of $`\rho s_\mathrm{s}`$, the existence of multiple solutions is connected to the concavity properties of the entropy function. Among the previous three fluids only the Landau fluid preserves the global concavity of the entropy both in the density and in the gradient of the density. One can calculate easily, that the second derivatives of the entropies of the Schrödinger-Madelung fluid and of the alternative fluid are positive semidefinite. The Schrödinger-Madelung fluid has a rich structure of stationary solutions in case of simple conservative force fields (the same as for the Schrödinger equation). Since this property seems to be connected to the semidefinite property of the entropy , the existence of similar ”quantized solutions” can be expected in the alternative fluid, too. This is an interesting question both from a physical and from a mathematical points of view. Evidently, a large set of different generalized eigenvalue problems emerge.

Let us remark here that the concavity of the entropy (kinetic potential) is also connected to the stability properties of the equilibrium solutions of the fluid dynamic equations .

Finally, we turn our attention to the form of the static part of the specific entropy function. Apart from a constant multiplier, it can be written as $`s_{\text{SchM}}(\rho ,\rho )=\frac{(\rho )^2}{\rho }`$, which is the trace of the Fisher information tensor of the probability density $`\rho `$ . Here we will show shortly that this special form is a straightforward consequence of some general properties of the theory and of the entropy function $`s_\mathrm{s}(\rho ,\rho )`$. In the following arguments we require some basic properties of point masses, encoded in a continuum theory.

First of all, the entropy is isotropic. An isotropic function $`s`$ of $`\rho `$ and $`D\rho `$ has the following property

(34)
$$s_\mathrm{s}(\rho ,\rho )=\widehat{s}(\rho ,(\rho )^2).$$

On the other hand, for independent particles one requires the separability of the governing equations, therefore the additivity of the entropy function in a definite way. We postulate that, in case of independent particles, the governing equation should be additively separable and, at the same time the probability interpretation has to be preserved with considering the entropy of the system of particles. This is exactly the physical property why one requires the linearity of the Schrödinger equation and any of its dissipative extensions written in probability amplitude (wave function) variables.

For the sake of simplicity we restrict ourself for two particles. The generalization to finite number of independent particles is straightforward. For two distinct particles we can consider the two-particle probability density $`\rho (𝐱_1,𝐱_2)`$ which is the product of the one particle probability densities $`\rho _1(𝐱_1)`$ and $`\rho _2(𝐱_2)`$. Then the gradient of $`\rho `$ is meant in two variables, too. Thus, we have $`(\rho )(𝐱_1,𝐱_2)=(\rho _2(𝐱_2)_{𝐱_1}\rho _1(𝐱_1),\rho _1(𝐱_1)_{𝐱_2}\rho _2(𝐱_2))`$ and - omitting the variables $`𝐱_1`$ and $`𝐱_2`$ \- $`(\rho )^2=(\rho _2\rho _1)^2+(\rho _1\rho _2)^2`$. As a consequence, in case of isotropic entropies the additivity requirement can be written as:

(35)
$$\widehat{s}(\rho _1\rho _2,(\rho _2\rho _1)^2+(\rho _1\rho _2)^2)=\widehat{s}(\rho _1,(\rho _1)^2)+\widehat{s}(\rho _2,(\rho _2)^2).$$

If $`\widehat{s}`$ is continuously differentiable, then differentiating the above equality by $`(\rho _1)^2`$ and $`(\rho _2)^2`$ respectively we have that

$`\rho _2^2D_2\widehat{s}(\rho _1\rho _2,(\rho _2\rho _1)^2+(\rho _1\rho _2)^2)`$ $`=`$ $`D_2\widehat{s}(\rho _1,(\rho _1)^2),`$
$`\rho _1^2_2\widehat{s}(\rho _1\rho _2,(\rho _2\rho _1)^2+(\rho _1\rho _2)^2)`$ $`=`$ $`D_2\widehat{s}(\rho _2,(\rho _2)^2).`$
Here $`D_2`$ denotes the partial derivative of $`\widehat{s}`$ by its second argument. Therefore

$$\rho ^2D_2\widehat{s}(\rho ,(\rho )^2)=\nu =const.,$$

from which it follows, that

(36)
$$\widehat{s}(\rho ,(\rho )^2)=\nu \frac{(\rho )^2}{\rho ^2}+\stackrel{~}{s}(\rho ),$$

where $`\stackrel{~}{s}`$ is an arbitrary function (the local part of the entropy). Repeating the above argument with the derivatives by the first argument of $`\widehat{s}`$, one finds that

$$\rho _1\stackrel{~}{s}(\rho )=k=const.$$

Consequently, $`\stackrel{~}{s}(\rho )=k\mathrm{ln}\rho +s_0`$, where $`s_0`$ is an arbitrary constant. Therefore

(37)
$$\widehat{s}(\rho ,(\rho )^2)=\nu \frac{(\rho )^2}{\rho ^2}+k\mathrm{ln}\rho +s_0.$$

The first term has the form of a Fisher information and the second term has the form of a Shannon information measure. The solution is unique with the above requirements.

Let us consider now, that our probability continuum should be a theory of particles. Therefore we require the mass-scale invariance of the entropy, that is the entropy density is a first order homogeneous function of the density. In this case the specific entropy is scale invariant, a zeroth order homogeneous function of the density

(38)
$$s_\mathrm{s}(\lambda \rho ,(\lambda \rho ))=s_\mathrm{s}(\rho ,\rho ),$$

for any real number $`\lambda `$. This a necessary condition to have a particle interpretation of a continuum. In this case the quantum potential is independent of the mass-scale and thus the equations of free motion also have the same property. One can see this clearly from the particle equation form of the momentum balance (the second part of (18)). Considering this condition the mass, the measure of the inertia of the continuum acts uniformly, independently of the space coordinates. With using specific entropy, that depends only on the specific quantities (the density is the reciprocal value of the specific volume) we required a volume-scale invariance of the corresponding functions. The mass-scale invariance is something similar, it is a kind of mass-extensivity.

Mass-scale invariance requires that $`k=0`$ in (37) excluding the logarithmic part.

It is interesting to note that a weakly nonlocal statistical theory is developing that investigates the foundations of equilibrium probability distributions and static nonlocal extensions of fundamental equations of mathematical physics from the point of view of Fisher information . However, the relationship between Fisher information and thermodynamic entropy in non-equilibrium situations is not clear and especially the nonnegativity of the entropy production is questioned . In the light of the recent investigations for the case of the Schrödinger equation the entropy inequality is identically fulfilled.

## 5. Conclusions

In this paper we have shown that the Second Law of thermodynamics restricts considerably the possible pressure functions of fluids that are weakly nonlocal in density. Several different traditional fluids were defined, where the non-equilibrium specific entropy is additively quadratic in the velocity (11), by some simple possible forms of the nonlocal part of the entropy function. In the conservative limit, when the entropy production is zero, we have found that the entropy density is a Lagrangian of the gradient dependent potentials, therefore, in case of vorticity free motion it can be substituted for example into a Seliger-Whitham-type variational principle . However, in our thermodynamic approach, the Euler-Lagrange form was a consequence of the Second Law in the nondissipative limit. There was no need to refer to any variational principle at all.

We have seen that the Schrödinger-Madelung fluid, the hydrodynamic model of quantum mechanics plays a distinguished role among the thermodynamically possible weakly nonlocal fluids. It is the only model where the nonlocal part of the entropy function is isotropic, additive and mass-scale invariant. All these three properties have a clear physical meaning. We need an additive entropy to obtain independent equations for independent free particles. Additivity requires isotropy. We need a mass-scale invariant entropy to have a mass that measures the inertia of the particle in our continuum theory. Only in this case will the inertia of the “fluid” be uniform and proportional to the force.

From a fluid mechanical point of view, the Schrödinger equation appears as a complex formulation of the coupled Bernoulli equation and the mass balance and has the great advantage of being linear. On the other hand, we should emphasize that our derivation of the hydrodynamic model of quantum mechanics was completely independent of the Schrödinger equation, and quantum mechanics appeared only as a special fluid with remarkable properties. There are several examples of the applicability of generalized fluid models. Generalized Schrödinger-type equations appear as structure forming equations in several fields without any connection to quantum mechanics . The possibility to transform generalized weakly nonlocal fluids into a well known linear complex form is an important advantage in several investigations as, e.g., in cosmology .

Let us give some remarks on other derivations of the basic equation of quantum mechanics. As it is well known, Schrödinger himself did not derive the equation, in a strict sense, his suggestion is based on analogies and is justified by its consequences. The de Broglie-Bohm form or the hydrodynamic model of Madelung all start from the Schrödinger equation, so they are not derivations only different points of view given for interpretational purposes (nevertheless important and thought provoking ones).

The stochastic model  provides a kind of derivation. Here one assumes a background random field, the active role of ”vacuum fluctuations” as an origin of the quantum potential, but one should not forget about the special assumed properties. The introduced stochastic velocity has a particular form, being proportional to the gradient of $`\rho `$, which form is motivated by the analogy (!) with diffusion. Here nonlocality is disguised as a kind of velocity, hence requires a special structure and is similar - results in - the mass-scale invariance of the entropy.

Nonlocal kinetic theories (e.g. that of Kaniadakis ) all assume a definite microscopic background.

In the previous section we have mentioned other approaches based on the Fisher information measure. These start from a variational principle and postulate the form of quantum term (as minimum Fisher information e.g., ) and interpret it with information theoretical ideas based on the measurement process . Such an approach is thus less a derivation but rather a different interpretation (nevertheless important and thought provoking).

The only remarkable exception is the approach of Hall and Reginatto  who give arguments on the form of the entropy (in their formulation it is an additional term in the Lagrangian due to fluctuations) with a reasoning that is similar to ours. They require additivity and isotropy (implicitly), but instead of mass-scale invariance they use a different principle what they call ”exact uncertainty”. Nevertheless with these requirements they arrive at the same Fisherian form of the quantum part of the entropy function. On the other hand they start from a variational approach which is a consequence of the Second Law in our considerations.

We have to emphasize again that our derivation here is based on general principles (Second Law) and requirements (additivity) and therefore is independent on any kind of interpretational issues of quantum mechanics. It contains a minimal set of assumptions that one can gain on a phenomenological level about one component fluid systems. It is surprising that we have reached almost everything. The only thing in the equations that one should determine from microscopic considerations (from experiments) is the value of the Planck constant.

Our approach is similar that of Jaynes to equilibrium statistical physics both on the dynamic and on the static level . On the dynamic level we used the entropy inequality - a part of the Second Law - and the basic balances as constraints to extract the maximum amount of information regarding the structure of a definite physical system. We have derived serious restrictions on the constitutive functions. Moreover, the reasoning is predictive in the Jaynesian sense. E.g. in the dynamic case requiring nonnegative entropy production one can give definite predictions on the structure of nonlocal equations of multicomponent fluids, too. Considering phase separation as a constraint, we can construct promising new models for granular and porous media .

Moreover, regarding the static part, our reasoning is completely analogous to the Jaynesian, phenomenological approach of statistical physics. Jaynes’s arguments are based on the uniqueness of Shannon’s information measure with some expected properties that are common with the required properties of the entropy function (extensivity, additivity). However, Shannon’s proof was related to a discrete probability space and exploited that the entropy is a composite (local) function. Here, we can regard our approach as a kind of nonlocal extension of the Jaynes-Shannon argumentation. The form (37) of the entropy is unique with the given requirements, therefore one can use it as a starting point. The emergent structure is independent of the microscopic background. Every reasonable microscopic approach (kinetic or stochastic) corresponds to the formulated general requirements.

Moreover, in (37) one can recognize the central formula of the Extreme Physical Information (EPI) principle of Frieden  and our argumentation gives a kind of foundation of the principle (uniqueness) and also some limitations (conditions of validity as mass-scale invariance) and a different interpretation (there is no need of the measurement-information arguments, objectivity of the theory is reconstructed). Here the predictivity of the approach is even more evident as one can see from the increasing number of applications of statistical physics based on Fisher information.

We think that the recent point of view and results can be generalized far beyond quantum mechanics, can be used as a general approach to non-equilibrium and weakly nonlocal statistical physics.

## 6. Acknowledgements

This research was supported by OTKA T034715 and T034603. The authors wish to say thanks to Tamás Matolcsi from whom they have learned that quantum mechanics is a closed but unfinished theory, and thank J. Verhás, S. Katz and K. Oláh for the discussions regarding several different topics of physics including the foundations of quantum mechanics and thermodynamics.