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# 1 Introduction and Notations

## 1 Introduction and Notations

In this paper we take $`q`$ and $`q^1`$ to be two indeterminates.We denote by $`C(q)`$ the field of rational functions of the indeterminate $`q`$ and denote by $`C[q,q^1]`$ the ring of Laurent polynomials in the indeterminates $`q`$ and $`q^1`$.As usual,the integer and nonnegative integer sets are denoted by $`Z`$ and $`Z^+`$ respectively, while the positive integer set, or the natural number set, is denoted by $`N.`$ For $`nZ,mN`$ we use the following notations

$`[n]_q`$ $`=`$ $`{\displaystyle \frac{q^nq^n}{qq^1}},[m]_q!=[m]_q[m1]_q\mathrm{}[1]_q,`$
$`\left[\begin{array}{c}n\\ m\end{array}\right]_q`$ $`=`$ $`{\displaystyle \frac{[n]_q[n1]_q\mathrm{}[nm+1]_q}{[m]_q!}}.`$
For $`mZ\backslash N`$ We adopt the convention

$$\left[\begin{array}{c}n\\ m\end{array}\right]_q=0.$$

For $`\epsilon C,`$ $`\left[\begin{array}{c}n\\ m\end{array}\right]_\epsilon `$ denotes the complex number obtained from $`\left[\begin{array}{c}n\\ m\end{array}\right]_q`$ by substituting $`q=\epsilon `$ into the expression, as the symbol suggests.

Let $`U_q`$ be an associative algebra over $`C(q)`$. Naively, it is natural to think of $`U_q`$ as a family of algebras depending on a ”parameter” q.Mathematically, this can be made precise as follows.If $`ϵC`$ is transcendental,one can specialize the indeterminate $`q`$ to $`ϵ`$ by defining $`U_ϵ=U_q_{C(q)}C`$,via the algebra homomorphism $`C(q)C`$ that takes $`q`$ to $`ϵ`$. When $`ϵ`$ is algebraic the above homomorphism from $`C(q)`$ to $`C`$ is not available and this direct specialization of $`U_q`$ might not make sense. Nevertheless, one can proceed by first constructing a $`C[q,q^1]`$–form ,or integral form, of $`U_q`$ ,namely, a $`C[q,q^1]`$–subalgebra $`\stackrel{~}{U}_q`$ of $`U_q`$ such that $`U_q=\stackrel{~}{U}_q_{C[q,q^1]}C(q)`$.Then one defines the specialization $`U_ϵ`$ of $`U_q`$ as $`\stackrel{~}{U}_q_{C[q,q^1]}C`$,via the algebra homomorphism $`C[q,q^1]C`$ that takes $`q`$ to $`ϵ`$.

The quantum algebra $`U_q(g)`$ associated to a Kac-Moody algebra $`g`$ is an associative algebra over $`C(q).`$When $`ϵ`$ is not a root of unity the representation theory of $`U_ϵ(g)`$ has been well established. To deal with the case where $`ϵ`$ is a root of unity two $`C[q,q^1]`$–forms of $`U_q(g)`$,namely,the “non-restricted” form and the “restricted” form,have been introduced.In the “non-restricted” form,one takes $`\stackrel{~}{U}_q(g)`$ to be the $`C[q,q^1]`$–subalgebra of $`U_q(g)`$ generated by the Chevalley generators $`e_i,f_i`$ and some other elements of $`U_q(g)`$.In this case,the finite dimensional representations of $`U_ϵ(g)`$ have been studied by De Concini,Kac and Procesi,when $`g`$ is finite dimensional,and by Beck and Kac,when $`g`$ is untwisted affine. The restricted $`C[q,q^1]`$form $`U_q^{res}(g)`$ of $`U_q(g)`$ is introduced by Lusztig . The study of representation theory of $`U_ϵ^{res}(g)`$ is pioneered also by Lusztig and developed by Chari and Pressley .

The q-boson realization method has been widely used to construct representations of quantum algebras in both generic case and root of unity case \[8-16\]. Especially, cyclic q-boson algebra has been introduced to obtain the so called cyclic representations of $`U_ϵ(g)`$ associated with the non-restricted $`C[q,q^1]`$form of $`U_q(g)[15,16].`$ In this paper, we will introduce two restricted $`C[q,q^1]`$forms of the well known q-boson algebra and define the restricted q-Fock spaces correspondingly. Then we will construct all irreducible highest weight representations of $`U_ϵ(sl_2)`$ of type 1 on the restricted q-Fock spaces.

## 2 Some Basic Facts about $`U_ϵ^{res}(sl_2)`$

Let us recall some definitions and basic facts. For details we refer readers to Ref..Throughout this paper we use the notation $`𝒜=C[q,q^1]`$.

Definition 2.1. The quantum algebra $`U_q(sl_2)`$ is the associative algebra over $`C(q)`$ with generators $`e,f,K`$ and $`K^1`$ and the following relations:

$`KK^1=K^1K=1,`$
$`KeK^1=q^2e,KfK^1=q^2f,`$
$`[e,f]={\displaystyle \frac{KK^1}{qq^1}}.`$
Definition 2.2. The algebra $`U_𝒜^{res}(sl_2)`$ is the $`𝒜`$-subalgebra of $`U_q(sl_2)`$ generated by the elements $`e^{(r)},f^{(r)},K^{\pm 1}`$ $`(rN)`$ for $`r1`$, where $`e^{(r)}=\frac{e^r}{[r]_q!}`$ and $`f^{(r)}=\frac{f^r}{[r]_q!}.`$

From now on we assume that $`ϵ`$ is a primitive$`p`$th root of unity, where $`p`$ is odd and greater than 1. When necessary, $`C`$ is considered as $`𝒜`$module via the the algebra homomorphism $`𝒜C`$ that takes $`q`$ to $`ϵ.`$By definition, the restricted specialization of $`U_q(sl_2)`$ is

$$U_ϵ^{res}(sl_2)=U_𝒜^{res}(sl_2)_𝒜C.$$

For simplicity, $`e^{(r)}_𝒜1,f^{(r)}_𝒜1`$ and $`K^{\pm 1}_𝒜1`$ will be identified with $`e^{(r)},f^{(r)}`$ and $`K^{\pm 1}`$ respectively.

If $`V`$ is a representation of $`U_ϵ^{res}(sl_2)`$ on which $`K`$ is diagonalizable and $`K^{\pm p}=1`$ it is said to be of type $`1.`$

Definition 2.3. Let $`m`$ be an integer. The weight space $`V_m`$ of a $`U_ϵ^{res}(sl_2)`$module $`V`$ of type $`1`$ is defined by

$$V_m=\{vV|Kv=ϵ^mv,\left[\begin{array}{c}K;0\\ p\end{array}\right]_qv=\left[\begin{array}{c}m\\ p\end{array}\right]_ϵv\},$$

where

$$\left[\begin{array}{c}K;0\\ p\end{array}\right]_q=\underset{s=1}{\overset{p}{}}\frac{Kq^{1s}K^1q^{s1}}{q^sq^s}$$

belongs to $`U_𝒜^{res}(sl_2)`$ and is identified with $`\left[\begin{array}{c}K;0\\ p\end{array}\right]_q_𝒜1.`$

For any integer $`n`$, write $`n=n_0+pn_1,`$ where $`n_0`$ and $`n_1`$ are integers and $`0n_0<p.`$ It is readily verified that

$$\left[\begin{array}{c}n\\ p\end{array}\right]_ϵ=n_1.$$

Then by definition, $`vV`$ is a weight vector of weight $`m`$ and we have

$$Kv=ϵ^{m_0}v,\left[\begin{array}{c}K;0\\ p\end{array}\right]_qv=m_1v.$$

A $`U_ϵ^{res}(sl_2)`$module $`V`$ of type $`1`$ is called a highest weight module if it is generated by a primitive vector, i.e. a vector $`v_\lambda `$ for some $`\lambda Z`$ such that $`ev_\lambda =e^{(p)}v_\lambda =0.`$ It is obvious that for such a module $`V`$ we have

$$V=\underset{\mu \lambda }{}V_\mu $$

so that $`\lambda `$ is the highest weight of $`V`$ and $`V`$ $`{}_{\lambda }{}^{}=Cv_\lambda .`$ It then follows by the usual argument that $`V`$ has a unique irreducible quotient module.

Denote by $`V_ϵ^{res}(\lambda )`$ the irreducible highest weight $`U_ϵ^{res}(sl_2)`$module of type $`1`$ and of highest weight $`\lambda .`$ Then by the Verma module construction and the above argument one can prove that $`V_ϵ^{res}(\lambda )`$ is isomorphic to $`V_ϵ^{res}(\mu )`$ if $`\lambda =\mu .`$

## 3 Restricted q-Fock Spaces

The $`q`$boson algebra $`B_q(n)`$of rank $`n`$ is the associative algebra over $`C(q)`$ generated by the elements $`a_i,a_i^+,K_i^{\pm 1},1`$ $`(i=1,2,\mathrm{},n)`$ with the following relations

$`a_ia_i^+q^2a_i^+a_i`$ $`=`$ $`1,[a_i,a_j^+]=0(ij)`$
$`[a_i,a_j]`$ $`=`$ $`[a_i^+,a_j^+]=0`$
$`K_ia_j^+K_i^1`$ $`=`$ $`q^{\delta _{ij}}a_j^+,K_ia_jK_i^1=q^{\delta _{ij}}a_j`$
$`K_iK_i^1`$ $`=`$ $`K_i^1K_i=1`$
where $`1`$ is the unit.

We introduce the notations

$$a_i^{(n)}=\frac{a_i^n}{[n]_q!},a_i^{+(n)}=\frac{a_i^{+n}}{[n]_q!}$$

and the following definition.

Definition 3.1. The type 1 restricted $`qBoson`$ algebra $`B_q^{res1}(2)`$ of rank 2 is the $`𝒜`$subalgebra of $`B_q(2)`$ generated by the elements $`a_i,a_i^{+(r)},K_i^{\pm 1},1`$ $`(i=1,2;rN);`$The type 2 restricted $`qBoson`$ algebra $`B_q^{res2}(2)`$ of rank 2 is the $`𝒜`$subalgebra of $`B_q(2)`$ generated by the elements $`a_1,a_1^{+(r)},a_2^{(r)},a_2^+,K_1^{\pm 1},K_2^{\pm 1},1`$ $`(rN).`$

By induction one can prove the following three lemmas without difficulty.

Lemma 3.1.

$$\left[\begin{array}{c}r\hfill \\ k\hfill \end{array}\right]_q=q^k\left[\begin{array}{c}r1\\ k\end{array}\right]_q+q^{rk}\left[\begin{array}{c}r1\\ k1\end{array}\right]_qforrk0.$$

Lemma 3.2.

$$\left[\begin{array}{c}r\hfill \\ k\hfill \end{array}\right]_qC[q,q^1]forrk0.$$

Lemma 3.3.

$`a_i^na_i^{+(m)}`$ $`=`$ $`{\displaystyle \underset{s=0}{\overset{m}{}}}q^{n(s+m)}q^{\frac{(sm)(s+m+1)}{2}}\left[\begin{array}{c}n\\ ms\end{array}\right]_qa^{+(s)}a^{nm+s}`$
$`a_i^{(n)}a_i^{+m}`$ $`=`$ $`{\displaystyle \underset{s=0}{\overset{m}{}}}q^{n(s+m)}q^{\frac{(sm)(s+m+1)}{2}}\left[\begin{array}{c}m\\ s\end{array}\right]_qa^{+s}a^{(nm+s)}`$
Proposition 3.1. $`\{a_1^{+(r_1)}a_2^{+(r_2)}a_1^{s_1}a_2^{s_2}K_1^{t_1}K_2^{t_2}|r_i,s_iZ^+,t_iZ;i=1,2\}`$ is an $`𝒜`$basis of $`B_q^{res1}(2);\{a_1^{+(r_1)}a_2^{+r_2}a_1^{s_1}a_2^{(s_2)}K_1^{t_1}K_2^{t_2}|r_i,s_iZ^+,t_iZ;i=1,2\}`$ is an $`𝒜`$basis of $`B_q^{res2}(2).`$

Proof. It follows directly from Lemma 3.2 and Lemma 3.3.

Corollary. $`B_q^{res1}(2)`$ and $`B_q^{res2}(2)`$ are two integral forms of $`B_q(2).`$

Consider $`B_q^{res1}(2)`$ as $`B_q^{res1}(2)`$module as well as $`C[q,q^1]`$algebra .Let $`I`$ be the left ideal of $`B_q^{res1}(2)`$ generated by the elements

$$K_11,K_21,a_1,a_2.$$

Obviously, $`I`$ is $`B_q^{res1}(2)`$submodule. Let $`_𝒜^1(2)`$ denote the quotient module $`B_q^{res1}(2)/I.`$ It follows from Proposition 3.1 that $`_𝒜^1(2)`$ is a free $`𝒜`$module and

$$_𝒜^1(2)=span_𝒜\{a_1^{+(r_1)}a_2^{+(r_2)}|0|a_1|0=a_2|0=0,K_1|0=K_2|0=|0;r_1,r_2Z^+\}.$$

where $`\{a_1^{+(r_1)}a_2^{+(r_2)}|0|r_1,r_2Z^+\}`$ is a basis of $`_𝒜^1(2)._𝒜^1(2)`$ is called $`𝒜`$-Fock module associated with $`B_q^{res1}(2).`$The $`𝒜`$-Fock module $`_𝒜^2(2)`$ associated with $`B_q^{res2}(2)`$ can be defined in a similar way :

$$_𝒜^2(2)=span_𝒜\{a_1^{+(r_1)}a_2^{+r_2}|0|a_1^r|0=a_2^{(r)}|0=0,rN;K_1|0=K_2|0=|0;r_1,r_2Z^+\}.$$

It is easy to see that $`_𝒜^1(2)_𝒜C(q)=_𝒜^2(2)_𝒜C(q)\stackrel{\mathrm{}}{=}_q(2)`$ is the ordinary q-Fock space associated with $`B_q(2).`$It is a vector space over the field $`C(q).`$If we regard $`_q(2)`$ as $`𝒜`$module,then by identifying $`_𝒜^1(2)`$ with $`_𝒜^1(2)_𝒜1`$ , $`_𝒜^1(2)`$ becomes a submodule of $`_q(2),`$ and $`_𝒜^2(2)`$ becomes a submodule of $`_𝒜^2(2)`$ likewise. For convenience, in the subsequent discussion we will use the following notations:

$`f(r_1,r_2)`$ $`=`$ $`a_1^{+(r_1)}a_2^{+(r_2)}|0,`$
$`g(r_1,r_2)`$ $`=`$ $`a_1^{+(r_1)}a_2^{+r_2}|0.`$
We define

$`_ϵ^1(2)`$ $`=`$ $`_𝒜^1(2)_𝒜C,`$
$`_ϵ^2(2)`$ $`=`$ $`_𝒜^2(2)_𝒜C,`$
and identify $`f(r_1,r_2)_𝒜1`$ and $`g(r_1,r_2)_𝒜1`$with $`f(r_1,r_2)`$ and $`g(r_1,r_2)`$ respectively. $`_ϵ^1(2)`$ and $`_ϵ^2(2)`$ will be referred to as restricted q-Fock spaces. In the following sections, we will construct irreducible representations of $`U_ϵ^{res}(sl_2)`$ on the restricted q-Fock spaces.

## 4 Finite Dimensional Representations of $`U_ϵ^{res}(sl_2)`$ via Restricted q-Fock Space

We recall that $`U_q(sl_2)`$ has the following realization on $`_q(2)[8]:`$

$`e`$ $`=`$ $`K_2^1a_1^+a_2,f=K_1^1a_1a_2^+,`$
$`K`$ $`=`$ $`K_1K_2^1,K^1=K_1^1K_2.`$
Remark. The above realization looks different from that presented in Ref.. This is because the generators of the q-boson algebra adopted in this paper are slightly different from those in Ref..

By the natural action $`_q(2)`$ becomes a $`U_q(sl_2)`$module through this realization.Then naturally it becomes a $`U_𝒜^{res}(sl_2)`$module through the realization

$$e^{(r)}=q^{\frac{r(r1)}{2}}K_2^ra_1^{+(r)}a_2^r,f^{(r)}=q^{\frac{r(r1)}{2}}K_1^ra_2^{+(r)}a_1^r.$$

It turns out that $`_𝒜^1(2)`$ is a $`U_𝒜^{res}(sl_2)`$submodule. In fact, the action of $`U_𝒜^{res}(sl_2)`$ on $`_𝒜^1(2)`$ reads as follows:

$`Kf(r_1,r_2)`$ $`=`$ $`q^{r_1r_2}f(r_1,r_2),K^1f(r_1,r_2)=q^{r_2r_1}f(r_1,r_2),`$
$`e^{(r)}f(r_1,r_2)`$ $`=`$ $`\left[\begin{array}{c}r+r_1\\ r\end{array}\right]_qf(r_1+r,r_2r),`$
$`f^{(r)}f(r_1,r_2)`$ $`=`$ $`\left[\begin{array}{c}r+r_2\\ r\end{array}\right]_qf(r_1r,r_2+r).`$
Here we have used Lemma 3.3 and the formula

$$a_i^{+(m)}a_i^{+(n)}=\left[\begin{array}{c}m+n\\ m\end{array}\right]_qa_i^{+(m+n)}fori=1,2;m,nN.$$

Thus it follows that $`U_𝒜^{res}(sl_2)_𝒜^1(2)_𝒜^1(2).`$ This proves the claim.

Clearly, $`_ϵ^1(2)`$ is a $`U_𝒜^{res}(sl_2)`$module. It then follows that it is also a $`U_ϵ^{res}(sl_2)`$module. Here the action of $`U_ϵ^{res}(sl_2)`$ on $`_ϵ^1(2)`$ is induced from that of $`U_𝒜^{res}(sl_2)`$ by identifying $`q`$ with $`ϵ.`$ Explicitly, we have

$`Kf(r_1,r_2)`$ $`=`$ $`ϵ^{r_1r_2}f(r_1,r_2),K^1f(r_1,r_2)=ϵ^{r_2r_1}f(r_1,r_2),`$
$`e^{(r)}f(r_1,r_2)`$ $`=`$ $`\left[\begin{array}{c}r+r_1\\ r\end{array}\right]_ϵf(r_1+r,r_2r),`$
$`f^{(r)}f(r_1,r_2)`$ $`=`$ $`\left[\begin{array}{c}r+r_2\\ r\end{array}\right]_ϵf(r_1r,r_2+r).`$
We observe that for $`mN`$ the subspace

$$V_m\stackrel{\mathrm{}}{=}span_C\{f(r_1,r_2)|r_1+r_2=m\}$$

of $`_ϵ^1(2)`$ is a $`U_ϵ^{res}(sl_2)`$submodule.Define $`v_i^{(m)}=f(mi,i)`$ for $`i=0,1,\mathrm{},m.`$ Then $`\{v_0^{(m)},\mathrm{},v_m^{(m)}\}`$ is a basis of $`V_m.`$

The action of $`U_ϵ^{res}(sl_2)`$ on $`V_m`$ is given by

$`Kv_r^{(m)}`$ $`=`$ $`ϵ^{m2r}v_r^{(m)},K^1v_r^{(m)}=ϵ^{2rm}v_r^{(m)},`$
$`ev_r^{(m)}`$ $`=`$ $`\left[mr+1\right]_ϵv_{r1}^{(m)},fv_r^{(m)}=\left[r+1\right]_ϵv_{r+1}^{(m)},`$
$`e^{(p)}v_r^{(m)}`$ $`=`$ $`((mr)_1+1)v_{rp}^{(m)},f^{(p)}v_r^{(m)}=\left(r_1+1\right)v_{r+p}^{(m)}.`$
Here $`v_i^{(m)}`$ is understood as the zero vector if $`i<0`$ or $`i>m.`$ We notice that $`V_m`$ is none other than the so called Weyl module $`W_ϵ^{res}(m)`$ with maximal weight $`m.`$ Consequently, we have the following result.

Proposition 4.1. $`V_m`$ is irreducible if and only if either $`m<p`$ or $`m_0=p1;`$ If $`V_m`$ is reducible it is not completely reducible.

A sketch of the proof of this proposition can be found in Ref..The main point is the observation that

$$V^{}\stackrel{\mathrm{}}{=}span_C\{v_r^{(m)}|m_0<r_0<p,r_1<m_1\}$$

is the unique proper $`U_ϵ^{res}(sl_2)`$submodule of $`V_m.`$

It is an established fact that every finite dimensional irreducible $`U_ϵ^{res}(sl_2)`$module of type $`1`$ is a quotient module of Weyl module. As we have realized the Weyl module $`W_ϵ^{res}(m)`$ for an arbitrary $`mN`$ via the q-Fock space, we have actually presented q-Fock space construction for all finite dimensional irreducible representations of type $`1`$of $`U_ϵ^{res}(sl_2).`$

## 5 Infinite Dimensional Representations of $`U_ϵ^{res}(sl_2)`$ via Restricted q-Fock Space

In this section let us turn to consider q-Fock space construction for some infinite dimensional irreducible representations of $`U_ϵ^{res}(sl_2).`$ To this end, we need to use another q-boson realization of $`U_q(sl_2).`$ Our starting point is the following well-known q-boson realization of $`U_q(sl_2)`$ on $`_q(2)`$  :

$`K`$ $`=`$ $`q^1K_1^1K_2^1,K^1=qK_1K_2,`$
$`e`$ $`=`$ $`K_1^1K_2^1a_1a_2,f=a_1^+a_2^+.`$
By definition $`_q(2)`$ is a $`U_q(sl_2)`$module, and thus a $`U_𝒜^{res}(sl_2)`$module, the action on $`_q(2)`$ being the natural one.We have

$$e^{(r)}=q^{r(r1)}K_1^rK_2^ra_1^ra_2^{(r)},f^{(r)}=(1)^ra_1^{+(r)}a_2^{+r}.$$

Then it follows from Lemma 3.3 that

$`e^{(r)}g(r_1,r_2)`$ $`=`$ $`\left[\begin{array}{c}r_2\\ r_2r\end{array}\right]_qg(r_1r,r_2r),`$
$`f^{(r)}g(r_1,r_2)`$ $`=`$ $`(1)^r\left[\begin{array}{c}r+r_1\\ r\end{array}\right]_qg(r_1+r,r_2+r),`$
namely, $`U_𝒜^{res}(sl_2)_𝒜^2(2)_𝒜^2(2).`$ Consequently, $`_𝒜^2(2),`$ and hence $`_ϵ^2(2)`$ is a $`U_𝒜^{res}(sl_2)`$module. Finally, $`_ϵ^2(2)`$ becomes a $`U_ϵ^{res}(sl_2)`$module in the obvious way. Explicitly, the action of $`U_ϵ^{res}(sl_2)`$ on $`_ϵ^2(2)`$ is as follows:

$`Kg(r_1,r_2)`$ $`=`$ $`ϵ^{(r_1+r_2+1)}g(r_1,r_2),K^1g(r_1,r_2)=ϵ^{(r_1+r_2+1)}g(r_1,r_2),`$
$`e^{(r)}g(r_1,r_2)`$ $`=`$ $`\left[\begin{array}{c}r_2\\ r_2r\end{array}\right]_ϵg(r_1r,r_2r),`$
$`f^{(r)}g(r_1,r_2)`$ $`=`$ $`(1)^r\left[\begin{array}{c}r+r_1\\ r\end{array}\right]_ϵg(r_1+r,r_2+r).`$
On $`_ϵ^2(2),`$ we have

$$\left[\begin{array}{c}K;0\\ p\end{array}\right]_q=\underset{s=1}{\overset{p}{}}\frac{Kq^{1s}K^1q^{s1}}{q^sq^s}=\underset{s=1}{\overset{p}{}}\frac{K_1^1K_2^1q^sK_1K_2q^s}{q^sq^s}.$$

Thus

$$\left[\begin{array}{c}K;0\\ p\end{array}\right]_qg(r_1,r_2)=\left[\begin{array}{c}r_1r_21\\ p\end{array}\right]_ϵg(r_1,r_2)=(r_1+r_2+1)_1g(r_1,r_2)$$

Hence, $`g(r_1,r_2)`$ is a weight vector of the weight $`(r_1+r_2+1)`$ and $`_ϵ^2(2)`$ is a $`U_ϵ^{res}(sl_2)`$module of type $`1.`$

For an arbitrary integer $`s,`$ define

$$V^s=span_C\{g(r_1,r_1+s)|r_1Z^+\}.$$

We observe that $`V^s`$ is a $`U_ϵ^{res}(sl_2)`$submodule and there is the following decomposition:

$$_ϵ^2(2)=\underset{sZ}{}V^s$$

For $`s`$ that satisfies $`s_0=0,`$namely, $`s=\pm rp(rZ^+),`$ we have the following result.

Proposition 5.1. For $`rZ^+,`$ $`V^{\pm rp}`$ is isomorphic to $`V_ϵ^{res}((rp+1)).`$

Proof. We only need to consider the case of $`V^{rp}.`$ The other case is similar. We first show that $`V^{rp}`$ is an infinite dimensional irreducible $`U_ϵ^{res}(sl_2)`$module.For $`mZ^+`$ define $`g(m)=g(m,m+rp).`$ Then $`\{g(m)|mZ^+\}`$ is a basis of $`V^{rp}.`$ We have

$$eg(m)=[m]_ϵg(m1),fg(m)=[m+1]_qg(m+1)$$

and

$$e^{(p)}g(np)=ng((n1)p),f^{(p)}g(np1)=(n1)g((n+1)p1)$$

for $`nN.`$ Using these relations, one can easily show that as $`U_ϵ^{res}(sl_2)`$module $`V^{rp}`$ can be generated by an arbitrary vector in it. The irreducibility is thus proved.

As shown above, $`g(0)`$ is a weight vector of the weight $`(1+rp).`$ It is easy to see that it is actually a highest weight vector. On the other hand, it is clear that $`V^{rp}`$ is a highest weight module: $`V^{rp}=`$ $`U_ϵ^{res}(sl_2)g(0).`$ The claim then follows from the irreducibility of $`V^{rp}.`$

Now let us study $`V^s`$ with $`s_00.`$ When $`s>0,`$ define $`v_m=g(m,m+s)`$ and the subspace $`V^{}`$ of $`V^s:`$

$$V^{}=span_C\{v_m|p>m_0ps_0\}.$$

When $`s<0,`$ we use $`W^s`$ to denote $`V^s`$ for convenience. Then

$$W^s=span_C\{g(r_1+|s|,r_1)|r_1Z^+\}.$$

We define $`w_m=g(m+|s|,m)`$ and the subspace $`W^{}`$ of $`W^s:`$

$$W^{}=span_C\{w_m|0m_0<ps_0\}.$$

It is not difficult to see that $`V^{}`$ and $`W^{}`$ are proper submodules of $`V^s`$ and $`W^s`$ respectively.

Proposition 5.2. $`V^{}`$ is isomorphic to $`V_ϵ^{res}(\lambda )`$ with $`\lambda =(ps_0+(s_1+1)p+1).`$

Proof. By the explicit action of $`U_ϵ^{res}(sl_2)`$ on $`_ϵ^2(2),`$ it is not difficult to see that $`V^{}`$ is irreducible and $`V^{}=U_ϵ^{res}(sl_2)v_{ps_0}.`$ Since $`v_{ps_0}`$ is the highest weight vector of $`V^{}`$ of the weight $`(ps_0+(s_1+1)p+1),`$ the proposition then follows.

Proposition 5.3. $`V^{}`$ is the unique maximal proper $`U_ϵ^{res}(sl_2)`$submodule of $`V^s`$ with $`s>0`$ and $`s_00.`$

Proof. Let $`V^{\prime \prime }`$ be an arbitrary proper $`U_ϵ^{res}(sl_2)`$submodule of $`V^s.`$ To prove the proposition, we only need to show that it is included in $`V^{}.`$We observe that $`V^{\prime \prime }`$ has the vector space decomposition

$$V^{\prime \prime }=\underset{\lambda \mathrm{\Lambda }_s}{}(V_\lambda ^sV^{\prime \prime })$$

where $`\mathrm{\Lambda }_s`$ stands for the weight set of $`V^s.`$ Suppose $`v`$ is a vector in $`V^{\prime \prime }.`$ Define

$`\mathrm{\Lambda }_s^{}`$ $`=`$ $`\{\lambda \mathrm{\Lambda }_s|\lambda _0ps_0\},`$
$`\mathrm{\Lambda }_s^{\prime \prime }`$ $`=`$ $`\{\lambda \mathrm{\Lambda }_s|\lambda _0<ps_0\}.`$
Then we can write $`v=v_1+v_2`$ where

$$v_1\underset{\lambda \mathrm{\Lambda }_s^{\prime \prime }}{}V_\lambda ^s,v_2\underset{\lambda \mathrm{\Lambda }_s^{}}{}V_\lambda ^sV^{}.$$

Now due to the above vector space decomposition of $`V^{\prime \prime },`$ we have $`v_1V^{\prime \prime }.`$ On the other hand, if $`v_1`$ is a nonzero vector, it is not difficult to show that $`U_ϵ^{res}(sl_2)v_1=V^s.`$ Consequently, $`v_1=0`$ as $`V^{\prime \prime }`$ is a proper $`U_ϵ^{res}(sl_2)`$submodule by assumption. This means $`v=v_2V^{},`$ namely, $`V^{\prime \prime }V^{}.`$ The proposition is thus proved.

Corollary. For $`V^s`$ with $`s>0`$ and $`s_00,`$ $`V^s/V^{}`$ is isomorphic to $`V_ϵ^{res}((s+1)).`$

Proof. Since $`V^{}`$ is a maximal proper submodule, $`V^s/V^{}`$ is irreducible. Moreover, $`V^s/V^{}`$ is a highest module with the highest vector $`\overline{v}_0\stackrel{\mathrm{}}{=}v_0+V^{}=g(0,s)+V^{}`$ of the weight $`(s+1).`$ The corollary thus follows.

Remark. Obviously, the above studied $`U_ϵ^{res}(sl_2)`$modules $`V^{np},V^{}`$ and $`V^s/V^{}`$ are all infinite dimensional. We notice that they are isomorphic to the modules $`V_ϵ^{res}(\lambda )`$ with $`\lambda `$ negative. This should be the case. Actually, if $`\lambda `$ is a positive integer $`V_ϵ^{res}(\lambda )`$ must be finite dimensional.

In the same way, we can prove the following result.

Proposition 5.4. $`W^{}`$ is isomorphic to $`V_ϵ^{res}((|s|+1));W^s/W^{}`$ is isomorphic to $`V_ϵ^{res}(\lambda )`$ with $`\lambda =(p|s|_0+(1+|s|_1)p+1).`$

In summary, we have constructed all the representations $`V_ϵ^{res}(\lambda )`$ of $`U_ϵ^{res}(sl_2)`$ with $`\lambda Z`$ via the restricted q-Fock spaces. According to the representation theory of $`U_ϵ^{res}(sl_2)`$ they have exhausted all the irreducible highest representations of $`U_ϵ^{res}(sl_2)`$ of type 1.Obviously, the method presented in this paper can readily be generalized to be applicable to the case of $`U_ϵ^{res}(sl_n).`$

References

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text:
# Using mean field theory to determine the structure of uniform fluids

## I Introduction

In this paper we describe a new and physically motivated way to determine the structure of uniform fluids, based on a mean field treatment of the attractive intermolecular interactions. To apply this approximation to a general nonuniform system, attractive interactions are replaced by a spatially varying single particle “molecular field” potential, chosen to take account of variations in the average attractive energy density in different parts of the system . Since the attractive interactions usually operate over an extended range, it seems plausible that an averaged description as given by mean field theory could often provide a useful simplification.

However, in real liquids, additional very important “excluded volume” correlations are generated by the short-ranged and harshly repulsive intermolecular forces ; these cannot be accurately described using the same mean field averaging appropriate for the longer ranged attractive forces. Despite this additional complexity, the use of mean field theory allows us to consider an inherently simpler system: a nonuniform reference fluid. This consists of particles interacting only with repulsive intermolecular forces but in the presence of an external reference field (ERF) chosen self-consistently to take account of the locally averaged effects of attractive interactions as well as any imposed external field . The uniform reference fluid is stable over the entire range of densities from vapor to liquid, and its structure in the presence of an appropriately chosen ERF approximates that of the original system.

In previous work  we showed how these ideas can be used to give an accurate description of the structure of a nonuniform Lennard-Jones (LJ) fluid in a number of different applications where the ERF is large and attractive forces strongly influence the structure, including the liquid-vapor interface and the structure of fluids near hard walls. In these cases conventional (singlet) integral equation methods have given poor results .

In this paper we consider a different limit, that of the uniform LJ fluid. Here attractive forces produce relatively small structural changes at high density and integral equation methods have had their greatest successes. Indeed, in the simplest picture, the attractive forces on a given particle from oppositely situated neighbors essentially cancel  in typical high density configurations, and the structure of the dense uniform LJ fluid is rather well approximated by that of a uniform reference fluid at the same density . The theoretical challenge is to improve on this rather accurate starting point at high density and to describe the larger structural changes attractive interactions induce at lower densities.

From this perspective the uniform LJ fluid provides an important and nontrivial test of our general approach. It is not clear that mean field averaging along with the approximate methods  we use to calculate reference fluid structure will be accurate enough to determine the small but subtle changes induced by attractive interactions in the highly oscillatory structure of uniform fluids at high density or the more substantial changes seen at lower densities. Indeed, unlike the previous applications, it is difficult to guess even qualitative features of the ERF.

The plan of the paper is the following. In Sec. II we define the nonuniform reference fluid and the formal equation determining the ERF. In Sec. III we discuss the usual mean field approximation for the ERF and suggest a new generalized equation that incorporates exact results at low density.

In Sec. IV we first use computer simulations to carry out the determination of structure essentially exactly. This allows us to test the accuracy of the basic mean field description of the ERF without any further approximations. We generally find quite satisfactory results though small errors in the simplest mean field determination of the ERF can be seen at high density.

In Sec. V we introduce a new theory to calculate self-consistently both the ERF and the associated structure in the reference fluid, using a generalization of a physically motivated procedure first used to calculate the structure of a LJ fluid near a hard wall . The key idea is to divide the ERF into rapidly and slowly varying parts. We determine the response of the reference fluid density to each component of the ERF in successive steps, using appropriate methods in each step that can accurately describe the very different density responses, as discussed in Secs. V B and V C. Sec. VI discusses the results of the method and comparison to simulations. The theory generally gives quite satisfactory results. However, at the highest densities some small errors can be seen arising from the simple mean field treatment of attractive interactions. At lower densities, our simplest approximations give results comparable to the best integral equation methods  Final remarks are given in Sec. VII. Some technical details are presented in the Appendices.

## II Nonuniform Reference Fluid

We first consider the case where fluid particles interact with a known external field $`\varphi (𝐫)`$ and through the LJ pair potential $`w(r)u_0(r)+u_1(r)`$, separated as usual  into rapidly and slowly varying parts so that all the repulsive intermolecular forces arise from $`u_0`$ and all the attractive forces from $`u_1`$ . We assume that the external field $`\varphi (𝐫)`$ $`\varphi _0(𝐫)+\varphi _1(𝐫)`$ can be separated in a similar way, where the subscript $`0`$ denotes a harshly repulsive interaction and the subscript $`1`$ a much more slowly varying interaction usually associated with attractive forces. We consider a grand ensemble with fixed chemical potential $`\mu ^B`$, which determines $`\rho ^B`$, the uniform fluid density when $`\varphi =0`$.

We relate the structure of the nonuniform LJ system to that of a simpler nonuniform reference fluid , with only repulsive intermolecular pair interactions $`u_0(r_{ij})`$ (equal to the LJ repulsions) in a different effective reference field (ERF) $`\varphi _R(𝐫)`$. The replacement of attractive pair interactions by an approximate local “molecular field” is an essential step in mean field theory, but we can think of other more general prescriptions for $`\varphi _R(𝐫)`$. Here we determine $`\varphi _R(𝐫)`$ formally by the requirement that it has a functional form such that the local (singlet) density at every point $`𝐫`$ in the reference fluid equals that of the full LJ fluid :

$$\rho _0(𝐫;[\varphi _R])=\rho (𝐫;[\varphi ]).$$
(1)
The subscript $`0`$ in Eq. (1) reminds us that the reference system pair interactions arise only from $`u_0`$ and the notation $`[\varphi _R]`$ indicates that all distribution functions are functionals of the appropriate external field. Since $`\rho (𝐫;[\varphi ])`$is a physically realizable distribution function, and the reference fluid is stable over a wide range of densities, it seems very plausible that such a choice for the field $`\varphi _R`$ can be made in principle . In practice we will make approximate choices motivated by mean field ideas.

Using this perspective, let us consider the problem of determining the effects of attractive forces on the structure of uniform fluids. The simplest (WCA) approximation  assumes complete cancellation of attractive forces and approximates the radial distribution function $`g(r)`$ of the uniform LJ fluid by the $`g_0(r)`$ of the uniform repulsive force fluid at the same density. To improve on this, we make use of the exact relation  between $`\rho ^Bg(r)`$ in the uniform LJ fluid and the singlet density in a nonuniform fluid with a particle fixed at $`𝐫_0`$, which we take to be the origin of our coordinate system:

$$\rho ^Bg(r_1)=\rho (𝐫_1|𝐫_0;[\varphi =0])=\rho (r_1;[\varphi _{LJ}]).$$
(2)
Here $`\rho (𝐫_1|𝐫_0;[\varphi =0])`$ is the conditional singlet density — the density in zero external field at $`𝐫_1`$ given that a particle is fixed at $`𝐫_0`$. By symmetry this depends only on the radial distance $`r_1|𝐫_1|`$ from the fixed “wall particle” at $`𝐫_0=0.`$ This in turn must equal the nonuniform singlet density induced by the external field $`\varphi _{LJ}(r_1)w(r_1)`$.

By choosing $`\varphi _R(r_1)`$ in Eq. (1) to fit the nonuniform LJ density $`\rho (r_1;[\varphi _{LJ}])`$, we obtain a nonuniform reference system in which the density $`\rho _0(r_1;[\varphi _R])`$ is modified by the effects of attractive forces. In particular this can be used in Eq. (2) to calculate the radial distribution function $`g(r_1)`$ of the uniform LJ system. The original WCA approximation  arises from the particular choice $`\varphi _R=u_0.`$ See Fig. (1).

## III Mean field approximation for the ERF

In previous work  we started from the balance of forces as described by the exact Yvon-Born-Green hierarchy  and arrived at a generalized mean field equation for the ERF by a series of physically motivated approximations. We will not repeat these arguments here and instead focus on the simplest final approximation, the molecular field equation for the ERF, which proved surprisingly accurate in a number of different applications. This is just a transcription of the usual molecular field equation for the Ising model  to a continuum fluid with attractive interactions $`u_1(r)`$ and can be immediately written down:

$$\varphi _R^{MF}(r_1)=\varphi _{LJ}(r_1)+𝑑𝐫_2[\rho _0(r_2;[\varphi _R^{MF}])\rho ^B]u_1(r_{12}).$$
(3)
The effective field $`\varphi _R^{MF}`$ at a particular distance $`r_1`$ from the fixed wall particle is comprised of the bare field $`\varphi _{LJ}(r_1)`$ from the fixed particle plus the integral over all positions $`𝐫_2`$ of the attractive interactions $`u_1(r_{12})`$ from other particles weighted by the deviation of the nonuniform reference density $`\rho _0(r_2;[\varphi _R^{MF}])`$ from its limiting value $`\rho ^B`$. Use of the density deviation ensures that $`\varphi _R^{MF}`$ vanishes at large $`r_1`$.

Let $`\varphi _s`$ denote the second term on the right in Eq. (3):

$$\varphi _s(r_1)𝑑𝐫_2[\rho _0(r_2;[\varphi _R^{MF}])\rho ^B]u_1(r_{12}).$$
(4)
It provides an estimate of the averaged effects of attractive pair interactions arising from the other (mobile) particles in the full LJ fluid at a distance $`𝐫_1`$ from a particle fixed at the origin. Because of the convolution with the slowly varying attractive potential “weighting function” $`u_1(r_{12})`$ in Eq. (4), $`\varphi _s(r_1)`$ extends smoothly into the repulsive core region of the wall particle where $`\rho _0(r_1;[\varphi _R^{MF}])`$ vanishes. Outside the core it is a smooth, basically repulsive and relatively slowly varying interaction even when $`\rho _0(r_1;[\varphi _R^{MF}])`$ itself has pronounced oscillations.

More complicated, but sometimes more accurate, equations for the ERF are available , but in practice the simple mean field approximation (3) often gives quite satisfactory results. In Appendix A we discuss a simple modification of Eq. (4) that gives somewhat more accurate results at low density. In the following we will use Eq. (3) to determine the ERF unless otherwise indicated.

## IV Results from MD simulations

We now must solve Eq. (3) to determine the ERF $`\varphi _R^{MF}`$ and associated density $`\rho _0(r;[\varphi _R^{MF}]).`$ As is typical in mean field theory, a self-consistent solution must be found, since the ERF $`\varphi _R`$ appears explicitly on the left side and implicitly on the right side through the dependence of the density $`\rho _0(r_2;[\varphi _R])`$ on $`\varphi _R`$. If we can find the reference structure $`\rho _0(r;[\varphi _R])`$ produced by a given ERF $`\varphi _R`$ accurately, then it is straightforward to solve the mean field equation (by iteration, for example) to determine the self-consistent $`\varphi _R^{MF}`$ and the associated density $`\rho _0(r;[\varphi _R^{MF}])`$. In Sec. V we will discuss new theoretical methods to calculate $`\rho _0(r;[\varphi _R])`$ for a given $`\varphi _R`$. However, since these could introduce additional errors, it is useful first to assess the accuracy of the basic mean field equation (3) without any further approximations.

To that end, we carried out MD simulations for the three model systems shown in Fig. (1): the full LJ system, the WCA repulsive force system, and the inhomogeneous reference system with the special wall particle fixed at the origin . To determine the effective potential in the latter case, we solved Eq. (3) by iteration , using (essentially exact) MD results for $`\rho _0(r;[\varphi _R])`$. The errors in $`\rho _0(r;[\varphi _R^{MF}])`$ when compared to $`\rho (r;[\varphi _{LJ}])`$ then arise solely from the mean field approximation for the ERF $`\varphi _R^{MF}.`$

### A Simulation details

In the following we use reduced Lennard-Jones units where the unit of length is $`\sigma `$, the unit of energy is $`ϵ`$ and the unit of time is $`\sqrt{m\sigma ^2/ϵ}.`$ We carried out MD simulations in the (NVT)-ensemble using the velocity Verlet algorithm with a time step of $`\mathrm{\Delta }t=0.001`$. To maintain constant temperature, every 150 MD steps we chose new velocities for all particles from the corresponding Boltzmann distribution.

We simulated states along the near critical isotherm at $`T=1.35`$ for densities $`\rho ^B=0.78`$, $`0.54`$, $`0.45`$ and $`0.1,`$ and a state near the triple point with $`T=0.88`$ and $`\rho ^B=0.85`$. We used $`N=3000`$ particles for $`T=1.35,\rho ^B=0.78`$ and for $`T=0.88,\rho ^B=0.85,`$ and $`N=450`$ for all other states. To eliminate the possibility of finite size effects we made test runs for $`T=1.35`$ and $`\rho ^B=0.54,0.45`$ and $`0.1`$ with $`N=3000`$ particles, which led to the same density distributions as for $`N=450`$. Each state was first equilibrated for $`510^5`$ MD steps. Subsequently we calculated $`g(r)`$ for the uniform systems and $`\rho _0(r;[\varphi _R^{MF}])`$ for the nonuniform reference system for at least $`3.510^6`$ and up to $`7.510^7`$ MD steps.

### B Simulation results for the ERF

We first concentrate on the high density state $`\rho ^B=0.78`$ and $`T=1.35`$, which will illustrate many basic features of the mean field approach. Figure (2) gives simulation results for the full LJ density $`\rho ^Bg(r),`$ the WCA reference density $`\rho ^Bg_0(r),`$ and the inhomogeneous reference density $`\rho _0(r;[\varphi _R^{MF}])`$ for this state. We see that the mean field prediction $`\rho _0(r;[\varphi _R^{MF}])\rho ^Bg(r)`$ is able to correct the main quantitative errors in the already rather accurate WCA approximation $`g_0(r)g(r)`$, describing in particular the slight shift outward of the first peak. However, some small errors remain, due solely to the mean field approximation for the ERF from Eq. (3). These are focused on in the inset to Fig. (2), which compares the density change $`\rho _0(r;[\varphi _R^{MF}])\rho ^Bg_0(r)`$ due to attractive forces as predicted by Eq. (3) to the actual change $`\rho ^B[g(r)g_0(r)]`$ given by the simulations. Any further improvements in these results will require a better approximation for the ERF.

Figure (3) shows the corresponding self-consistent ERF $`\varphi _R^{MF}(r)`$ from Eq. (3), compared to the bare LJ potential $`w(r)`$ and the repulsive reference potential $`u_0(r).`$ At low density $`\varphi _R^{MF}`$ reduces exactly to $`w`$, and if the force cancellation argument were exact, then at high density $`\varphi _R^{MF}`$ would equal $`u_0`$ as assumed in the WCA approximation. However, there is a weak negative region in $`\varphi _R^{MF}(r)`$ for $`r`$ between about $`1.1`$ and $`1.4.`$ This results from the nonuniform attractive energy density experienced by a particle in this region in the LJ system, which is slightly lower than average because of the fixed particle and its neighbors even at this high density. This produces the slight shift in the first peak noted above.

Figure (4) shows the ERF for a series of states along the $`T=1.35`$ isotherm. The attractive force cancellation from further neighbors becomes increasingly less effective at lower densities, and attractive interactions produce much larger structural changes, as will be shown below.

Again mean field theory can yield accurate results. This is illustrated in Fig. (5) for the low density state $`\rho ^B=0.1`$, and $`T=1.35.`$ This figure shows simulation results for the full LJ density $`\rho ^Bg(r),`$ the WCA repulsive fluid density $`\rho ^Bg_0(r),`$ and the inhomogeneous reference density $`\rho _0(r;[\varphi _R^{MF}])`$. Also shown is $`\rho _0(r;[\varphi _R^{IMF}]),`$ with the ERF calculated from Eq. (A2) in Appendix A (using $`I_2(\rho )`$ as the interpolation function), which does a slightly better job at reproducing the second peak than does Eq. (3). Theoretical values for correlation functions for all the states in Fig. (4) and comparison to results for the full LJ fluid will be discussed in Sec. VI below.

As the density tends to zero, the ERF reduces to the bare potential $`w(r)`$ as correctly predicted by Eq. (3). The increased “screening” of attractive forces as the density is increased was first demonstrated using diagrammatic resummation techniques in the derivation of the ORPA and EXP integral equations . Mean field theory provides a very simple and physically suggestive way of understanding these results.

## V Two step method

We now discuss theoretical methods  for determining the density $`\rho _0(𝐫;[\varphi _R])`$ $`\rho _R(𝐫)`$ produced by a given ERF $`\varphi _R`$. We use a generalization of the two step method first introduced in Ref. . Initially we treat the LJ repulsive potential $`u_0`$ as a hard core interaction with diameter $`d`$, but then use the standard “blip function” expansion  to correct for its finite softness in our final numerical results. Let us concentrate on the mean field equation (3) for the ERF. Recall that $`\varphi _{LJ}(r)w(r)=u_0(r)+u_1(r)`$.

### A Separation of ERF

The two step method introduces a similar division of the full ERF,

$$\varphi _R(r)\varphi _{R0}(r)+\varphi _{R1}(r),$$
(5)
and determines the density response to each part of the ERF in separate steps. As this notation suggests, $`\varphi _{R0}`$ is supposed to take account of the harshly repulsive part of the ERF associated mainly with the repulsive core of the fixed wall particle at the origin. The other component $`\varphi _{R1}`$ is much more slowly varying and physically incorporates the averaged effects of attractive interactions.

The mean field equation (3) naturally separates into two such parts by setting

$$\varphi _{R0}(r)u_0(r)$$
(6)
and

$$\varphi _{R1}(r)u_1(r)+\varphi _s(r),$$
(7)
with $`\varphi _s`$ given by Eq. (4). We call this the basic  separation and will use it in most of what follows.

However, other choices can be made. As discussed in Appendix B, there exists considerable freedom to vary $`\varphi _{R1}(r)`$ inside the harshly repulsive core region where $`u_0(r)`$ is very large, without affecting the final result when both parts of the ERF are taken into account. This flexibility can be used to increase the accuracy of approximations introduced there that require a slowly varying density response.

### B  First step

The key idea in the two step method is to compute in an initial step the density response to the slowly varying part $`\varphi _{R1}(r)`$ of the ERF alone. Physically, this takes account of the averaged effects of the attractive interactions modeled by $`\varphi _{R1}`$ and we can exploit the fact that the density response can be expected to be reasonably slowly varying. The response to the remaining harshly repulsive interaction $`\varphi _{R0}`$ is then determined in a second step.

#### 1 Hydrostatic approximation

Let us first consider the special case where $`\varphi _{R1}`$ varies so slowly that it is essentially constant over the range of a correlation length in the bulk fluid. The associated density $`\rho _0(r;[\varphi _{R1}],\mu _0^B)`$ is a functional of the external field $`\varphi _{R1}`$ and a function of the chemical potential $`\mu _0^B`$ and depends only on the difference between these quantities. Thus for any fixed position $`r_1`$ we can define a shifted chemical potential

$$\mu _0^{r_1}\mu _0^B\varphi _{R1}(r_1)$$
(8)
and shifted field

$$\varphi _{R1}^{r_1}(r)\varphi _{R1}(r)\varphi _{R1}(r_1),$$
(9)
whose parametric dependence on $`r_1`$ is denoted by a superscript, and we have for all $`r`$ the exact relation

$$\rho _0(r;[\varphi _{R1}],\mu _0^B)=\rho _0(r;[\varphi _{R1}^{r_1}],\mu _0^{r_1}).$$
(10)
By construction the shifted field $`\varphi _{R1}^{r_1}(r)`$ vanishes at $`r=`$ $`r_1`$and it remains very small for $`r`$ near $`r_1`$ when $`\varphi _{R1}`$ is very slowly varying. Thus to determine the density at $`r_1`$ we can approximate the R.H.S. of Eq. (10) by $`\rho _0(r_1;[0],\mu _0^{r_1})\rho _0(\mu _0^{r_1})`$, the density of the uniform fluid (in zero field) at the shifted chemical potential $`\mu _0^{r_1}.`$ We arrive at the hydrostatic approximation  for the density arising from a very slowly varying field $`\varphi _{R1}`$:

$$\rho _0(r_1;[\varphi _{R1}],\mu _0^B)\rho _0(\mu _0^{r_1}).$$
(11)
We refer to $`\rho _0(\mu _0^{r_1})\rho _0^{r_1}`$ as the hydrostatic density at $`r_1`$; from Eqs. (8) and (11) it depends only on the local value of the field $`\varphi _{R1}`$ at $`r_1.`$ The hydrostatic approximation is exact for sufficiently slowly varying $`\varphi _{R1}`$ and has been used in more approximate applications of these ideas to hydrophobic interactions in water . However in the present application $`\varphi _{R1}`$ varies rapidly enough that for quantitative accuracy we must use more accurate methods to determine the full nonlocal response.

We now show that the generalized linear response method introduced in Ref.  provides a simple and accurate way to determine both the density $`\rho _{R1}`$ induced in the first step as well as the response to $`\varphi _{R0}`$ taken into account in the second step. In Appendix B we discuss an alternate but somewhat more complicated approach suggested in Ref. , which requires that $`\rho _{R1}`$ is sufficiently slowly varying that gradient type expansions give accurate results.

We start from the exact linear response equation that relates small changes in the potential and density for a system with external potential $`\varphi `$, chemical potential $`\mu `$, and associated density $`\rho _0(r;[\varphi ],\mu )\rho _\varphi (r)`$ :

$$\beta \delta \varphi (𝐫_1)=𝑑𝐫_2\chi _0^1(𝐫_1,𝐫_2;[\rho _\varphi ])\delta \rho _\varphi (r_2)$$
(12)
through the linear response function $`\chi _0^1(𝐫_1,𝐫_2;[\rho _\varphi ])\delta (𝐫_1𝐫_2)/\rho _\varphi (𝐫_1)c_0(𝐫_1,𝐫_2;[\rho _\varphi ])`$. Here $`c_0`$ is the direct correlation function of the system with density $`\rho _\varphi (r).`$

#### 2 Linear Response of Hydrostatic Fluid

The simple hydrostatic method discussed above approximates $`\rho _{R1}(r_1)`$ at each $`r_1`$ by the density $`\rho _0^{r_1}`$ of the uniform hydrostatic fluid with chemical potential $`\mu _0^{r_1},`$ and thus ignores the nonlocal effects of the shifted field $`\varphi _{R1}^{r_1}`$ on the density at $`r_1.`$ To get a more accurate approximation, we can use Eq. (12) to take into account the linear response of the density of the uniform hydrostatic fluid to the shifted field $`\varphi _{R1}^{r_1}.`$ Thus we set $`\rho _\varphi =\rho _0^{r_1}`$ and take $`\delta \varphi =\varphi _{R1}^{r_1}`$ in (12). This idea was first suggested in Ref.  and was shown to give accurate results in a number of different applications. While a more formal derivation can be given , here we focus on physical considerations.

Since $`\varphi _{R1}^{r_1}(r)`$ is zero at $`r_1,`$ the left side of Eq. (12) vanishes by construction. We would expect the linear response relation between an external field and induced density to be most accurate where the field is small — in particular where the field vanishes — and at each $`r_1`$ we will use the appropriate shifted (hydrostatic) chemical potential and shifted field so that this optimal condition continues to hold locally. This shift is crucial for the accuracy of this method and is its main new feature over previous approaches. Moreover, it has been shown that even large density fluctuations in a (field free) hard sphere fluid can be accurately described using the same Gaussian probability distribution that controls small fluctuations  and that yields the basic linear response relation (12) for a uniform system.

This suggests that we can accurately determine the desired $`\rho _{R1}(r_1)`$ by using the linear response function $`\chi _0^1(𝐫_{12};\rho _0^{r_1})`$ of the uniform hydrostatic fluid in Eq. (12) even when the field $`\varphi _{R1}^{r_1}`$ produces significant density changes. Assuming a linear density response, we replace $`\delta \rho _\varphi (r)`$ in (12) by the full density change $`\rho _{R1}(r)\rho _0^{r_1}`$, thus yielding our final result:

$$[\rho _{R1}(r_1)\rho _0^{r_1}]/\rho _0^{r_1}=𝑑𝐫_2c_0(r_{12};\rho _0^{r_1})[\rho _{R1}(r_2)\rho _0^{r_1}].$$
(13)
Here $`c_0(r_{12};\rho _0^{r_1})`$ is the direct correlation of the uniform reference fluid at the hydrostatic density $`\rho _0^{r_1}.`$ Note that the external field appears only implicitly in Eq. (13) through its local effect on the hydrostatic density $`\rho _0^{r_1}`$.

Equation (13) is a linear integral equation relating the density $`\rho _{R1}(r_1)`$ at a given $`r_1`$ on the left side to an integral involving the density $`\rho _{R1}(r_2)`$ at all other points and a uniform fluid kernel $`c_0(r_{12};\rho _0^{r_1})`$ that depends implicitly on $`r_1`$ through $`\rho _0^{r_1}.`$ This new feature presents no technical difficulties in determining a numerical solution and Eq. (13) can be solved by any number of standard methods. We found that Picard iteration works very well. See Appendix C for details.

### C Second step

We now determine in a second step the response $`\mathrm{\Delta }\rho _R(r)\rho _0(r;[\varphi _R])\rho _0(r;[\varphi _{R1}])`$ of the relatively slowly varying density field $`\rho _0(r;[\varphi _{R1}])\rho _{R1}(r)`$ to the remaining harshly repulsive component $`\varphi _{R0}`$ of the ERF, which we approximate initially as a hard core of range $`d`$. We take $`\rho _\varphi =\rho _{R1}`$ in Eq. (12) and again assume a linear density response in the “out” region $`r_1>d`$ where the perturbing potential $`\varphi _{R0}(r_1)`$ vanishes. This is consistent with the simulation results  showing that the Gaussian probability distribution gave a good description even of the formation of voids in uniform fluids.

This linear response assumption gives the approximate equation, valid for $`r_1>d`$:

$$0=𝑑𝐫_2\chi _0^1(𝐫_1,𝐫_2;[\rho _{R1}])\mathrm{\Delta }\rho _R(r_2),$$
(14)
where we impose the exact condition $`\rho _0(r_2;[\varphi _R])=0`$ from the hard core interaction for $`r_2<d`$ in the integration over $`r_{2.}`$ Again we approximate $`\chi _0^1(𝐫_1,𝐫_2;[\rho _{R1}])`$ by the response function of an appropriately chosen uniform system. As in Sec. V B 2 and as shown in Ref. , we find that the use of the hydrostatic fluid with density $`\rho _0^{r_1}`$ gives accurate results even when $`\rho _{R1}`$ varies rather rapidly. Some alternate but less generally useful choices are discussed in Appendix B. Thus we arrive at the basic equation for the second step of our theory, valid for $`r_1>d:`$

$$\mathrm{\Delta }\rho _R(r_1)/\rho _0^{r_1}=𝑑𝐫_2c_0(r_{12};\rho _0^{r_1})\mathrm{\Delta }\rho _R(r_2).$$
(15)
Equation (15) is a linear equation for $`\mathrm{\Delta }\rho _R(r_1),`$ which we can directly solve by iteration or other means. When $`\rho _{R1}(r)=\rho ^B,`$ and $`c_0`$ is assumed to vanish for $`r>d`$, Eq. (15) reduces to the standard PY equation  for the uniform hard sphere fluid. This has an analytic solution  and is known to give very good results overall, with small errors in the height of the first peak at very high densities. If still more accuracy is required, we can use modified GMSA type equations  related to the PY equation to describe $`c_0`$, as discussed in Appendix D. Again we can solve Eq. (15) by iteration.

This constitutes the second step of our method. The net result of this two step process is the desired $`\rho _0(r;[\varphi _R])`$ arising from a given $`\varphi _R.`$ This can be substituted into Eq. (3), which can then be iterated to determine the final self-consistent $`\varphi _R^{MF}`$ and $`\rho _0(r;[\varphi _R^{MF}])`$. See Appendix C for further details of the calculations.

## VI Results

We now give a detailed comparison of the radial distribution functions $`g_0(r_2;[\varphi _R^{MF}])=\rho _0(r_2;[\varphi _R^{MF}])/\rho ^B`$ given by the two step method to the results of MD simulations of the full LJ fluid. In Fig. (6) we consider two high density states with $`\rho ^B=0.78`$ and $`T=1.35`$ and $`\rho ^B=0.85`$ and $`T=0.88`$. At these high densities small errors can be seen in the linear response treatment (equivalent to the hard core PY equation) of even the uniform hard sphere reference fluid. For greater accuracy therefore we used an improved GMSA description as briefly described in Appendix D. We find by direct comparison with simulations of the reference fluid in presence of the self-consistent ERF that the two step method indeed gives a very accurate description of the nonuniform reference fluid density, as illustrated in the inset to Fig. (6).

The main remaining errors in describing the full LJ fluid are thus associated with the mean field approximation for the ERF. As already indicated in Fig. (2), this properly describes the basic shift in the first peak when compared to the WCA uniform reference fluid, but it also produces slight overshoots in the peaks and minima for these high density states, as can be seen in Fig. (6).

Figure (7) gives results for states at $`T=1.35`$ and a series of lower densities: $`\rho ^B=0.54`$, $`\rho ^B=0.45,`$ and $`\rho ^B=0.10.`$ Here the linear response treatment of the reference system is sufficiently accurate and the attractive interactions produce large changes in the correlation functions. The results seem quite satisfactory, and are comparable to those given by the best standard integral equation methods . Results from the alternate methods discussed in Appendix B are equally good and essentially indistinguishable on the scale of the graph.

## VII Final Remarks

These results thus give us additional confidence in the utility of our general approach. While we certainly do not advocate replacing standard and successful integral equation methods for the specific problem of the structure of uniform simple fluids, these ideas do suggest new ways of thinking about some basic issues. We can view the simple mean field approximation for the attractive interactions along with the generalized linear response treatment of correlations in the reference fluid as providing reasonably accurate and computationally practical first approximations for correlations induced by attractive and repulsive interactions. For qualitative and often quantitative work they have proved useful in a variety of different applications, including cases such as drying near walls  where attractive forces induce large structural changes and standard integral equation methods fail.

For quantitative accuracy, improvements in both approximations may be called for in some cases. Incorporation of GMSA type corrections  for reference fluid correlations is straightforward, as discussed in Appendix D, and alternate and probably more accurate treatments of the effects of soft cores can be used if needed . Some corrections to the simplest mean field equation for the ERF, as discussed in Appendix A or in Ref. , can also be introduced. However, there are some fundamental errors arising from the use of any mean field approximation for the attractive interactions that cannot be easily avoided. The inherent limitations of mean field theory in treating long wavelength correlations such as those seen at the critical point or arising from capillary waves at the liquid-vapor interface are well known. Fortunately in many applications of interest such correlations do not play an important role, or their effects can be taken into account separately. In such cases the ideas discussed here provide a unified and physically suggestive perspective capable of giving a good qualitative and often a quantitative description of the structure of both uniform and nonuniform fluids.

## VIII Acknowledgments

This work was supported by the National Science Foundation, Grant No. CHE9528915. While at University of Maryland, KVL also received support from the Deutsche Forschungsgemeinschaft.

## A Interpolated mean field equation

Equation (3) is exact as the density $`\rho `$ tends to zero, where $`\varphi _R^{MF}`$ reduces to the bare field $`\varphi _{LJ}`$. However, the next order term \[of $`O(\rho )`$\] in a density expansion is incorrect. This can most easily be seen by comparing the known density expansions  for the LJ system’s $`\rho (r_1;[\varphi _{LJ}])`$ with a LJ particle fixed at the origin, and the reference system’s $`\rho _0(r_1;[\varphi _R])`$ with the special wall particle with pair interaction $`w_R(r_{01})=\varphi _R(r_1)`$ fixed at the origin.

We examined an empirical modification of Eq. (3) that at low density gives the next term of $`O(\rho )`$ exactly but then quickly goes over to Eq. (3) at higher density:

$`\beta \varphi _R^{IMF}(r_1)`$ $`=`$ $`\beta \varphi _{LJ}(r_1){\displaystyle }d𝐫_2\{[\rho _0(r_2;[\varphi _R^{IMF}])\rho ^B]`$ (A2)
$`\times [1+I(\rho )f_0(r_{12})]F_1(r_{12};\rho ^B)\}.`$
Here $`I(\rho )`$ is an interpolation function that tends to unity at low density and to zero at high density, $`f_0(r)\mathrm{exp}[\beta u_0(r)]1`$, and

$$F_1(r;\rho )[\mathrm{exp}\{\beta u_1(r)I(\rho )\}1]/I(\rho ).$$
(A3)
Possible choices for $`I(\rho )`$ include $`I_1(\rho )=(\rho /\beta p)_0`$ $`S_{0,\rho }`$ , proportional to the reference fluid isothermal compressibility, and $`I_2(\rho )=`$ $`S_{0,\rho }^2`$, as suggested by a crude argument  based on perturbing the hard sphere Ornstein-Zernike equation by a very weak and slowly varying potential. At the lowest density studied, $`\rho =0.1,`$ Eq. (A2) with $`I_2(\rho )`$ gave a slightly better description of the weak second peak than does the simple mean field equation (3). See Fig. (5).

## B Alternate equations for slowly varying $`\rho _{R1}.`$

In Sec. V we exploited the Gaussian nature of fluctuations in the uniform reference system in carrying out both steps of the two step method. While this is a good approximation for LJ reference system, it may not always hold true. In our initial work in Ref.  we proposed a different, and very general way of carrying out the first step, which however requires that $`\rho _{R1}`$ varies sufficiently slowly that gradient type expansions give good results.

We started from an exact equation  first derived by Lovett, Mou and Buff (LMB) :

$`_1\rho _{R1}(r_1)`$ $`/`$ $`\rho _{R1}(r_1)=\beta _1\varphi _{R1}(r_1)`$ (B1)
$`+`$ $`{\displaystyle 𝑑𝐫_2c_0(𝐫_1,𝐫_2;[\rho _{R1}])_2\rho _{R1}(r_2)}.`$ (B2)
The $`c_0(𝐫_1,𝐫_2;[\rho _{R1}])`$ for a general nonuniform $`\rho _{R1}`$ is difficult to determine, so Eq. (B2) is generally not very useful for practical calculations. However, if $`\rho _{R1}`$ is relatively slowly varying, then we can accurately approximate $`c_0(𝐫_1,𝐫_2;[\rho _{R1}])`$ under the integral in Eq. (B2) by the uniform fluid function $`c_0(r_{12};\overline{\rho }_{12})`$ , where $`\overline{\rho }_{12}`$ is some average density associated with the two points. Then Eq. (B2) can be solved to determine $`\rho _{R1}.`$

A natural choice for $`\overline{\rho }_{12}`$ suggested by a gradient expansion  is $`\overline{\rho }_{12}=[\rho _{R1}(r_1)+\rho _{R1}(r_2)]/2`$ . This gives very good results when $`\rho _{R1}`$ is reasonably smooth. This is the only approximation we make and we can check its accuracy by seeing if similar results arise from other approximations such as $`\overline{\rho }_{12}=\rho _{R1}(r_1)`$ or $`\overline{\rho }_{12}=\rho _{R1}(r_2).`$ Starting with a given $`\varphi _{R1}`$, we can then solve Eq. (B2) for the associated $`\rho _{R1}`$ by iteration, making use of the analytic and accurate Percus-Yevick (PY) expressions for the direct correlation function of the uniform hard sphere fluid . If more accuracy is required we can use GMSA type equations related to the PY equation  to describe $`c_0`$. See Appendix D.

In our previous study of the LJ fluid near a hard wall , we used the basic separation of $`\varphi _R`$ in Eqs. (6) and (7), and found that it indeed produced a slowly varying density response. As expected Eq. (B2) then gave very accurate results. However, in the present application, the size of the excluded volume region of the fixed particle (of order $`\sigma `$ of the LJ potential) is also the same order as the range of the attractive interactions as well as the average spacing between particles at high density. If the basic separation is used, this “resonance” produces a $`\varphi _{R1}^B`$ at very high density with small but noticeable oscillations of period $`2\pi /\sigma `$ outside the core and a pronounced minimum inside the core at $`r_1=0.`$ The associated density response $`\rho _0(r_1;[\varphi _{R1}^B])`$ will have a pronounced maximum at $`r_1=0`$ and oscillations outside the core, which will cause errors in the local expansion method used in Eq. (B2) and in Eq. (B5) below.

Fortunately we can use the flexibility in the choice of the field $`\varphi _{R1}(r)`$ in the core region to produce a much smoother density response. More precisely, we can define an extended separation of $`\varphi _R(r)`$ in Eq. (5) by:

$$\varphi _{R0}^E(r)u_0(r)\varphi _0^E(r)$$
(B3)
and

$$\varphi _{R1}^E(r)u_1(r)+\varphi _s(r)+\varphi _0^E(r),$$
(B4)
where $`\varphi _0^E(r)`$ is an essentially arbitrary smooth function that is nonzero only in the repulsive core region but with $`\varphi _0^E(r)<<u_0(r)`$, so that $`\varphi _{R0}^E`$ remains a harshly repulsive (essentially hard core) interaction. This separation still divides the ERF $`\varphi _R(r)`$ into two parts with the physical meaning discussed in Sec. V, but provides some additional flexibility in the choice of $`\varphi _{R1}(r)`$ in the core region that can be used to produce a smoother density response in the first step. An exact treatment of the response to both components of $`\varphi _R(r)`$ would of course be independent of how the potential was separated.

We found best results by requiring that density response to $`\varphi _{R1}^E`$ inside the (hard) core region be constant and continuous across the core. In a sense this is the smoothest possible choice, at least in the vicinity of the core region. This choice can easily be implemented numerically during the iterative solution of Eq. (B2) by simply setting $`_1\rho _{R1}(r_1)`$ to be zero for all $`r_1`$ inside the core on each iteration and solving for the associated $`_1\varphi _{R1}^E(r_1)`$. At convergence, the self-consistent $`\rho _{R1}^E(r)`$ is constant inside the core and smoother outside the core than that produced by the basic separation.

Using the same extended separation, we have verified by comparison with the hydrostatic linear response method and with direct simulations that Eq. (B2) now gives accurate results for all the states tested here. Thus it offers an alternative (though numerically slightly more complicated) way of carrying out the first step.

In Ref.  we also carried out the second step in a slightly different way, effectively combining a local expansion of $`\rho _{R1}`$ with a linear response treatment of the density induced by $`\varphi _{R0}`$. In particular, in Eq. (14) we treated the $`\delta `$-function part of $`\chi _0^1(𝐫_1,𝐫_2;[\rho _{R1}])`$ exactly and approximated the $`c_0`$ part by the uniform fluid function at the intermediate density $`\overline{\rho }_{12}=[\rho _{R1}(r_1)+\rho _{R1}(r_2)]/2.`$ The accuracy of this approximation can again be checked by comparing with other choices such as $`\overline{\rho }_{12}=\rho _{R1}(r_1).`$ This yields the alternate equation for the second step:

$$\mathrm{\Delta }\rho _R(r_1)/\rho _{R1}(r_1)=𝑑𝐫_2c_0(r_{12};\overline{\rho }_{12})\mathrm{\Delta }\rho _R(r_2).$$
(B5)
When $`\rho _{R1}(r_1)`$ is slowly varying, as was the case in all the examples studied in the previous work, Eq. (B5) gives accurate results, essentially identical to those of Eq. (15). This is also true for most of the states studied in the present application, provided that the appropriate extended separation is used. In such cases Eqs. (B2) and (B5) can be used as alternate ways of implementing the two step method, and for the states shown in Fig. (7) they give results on the scale of the graph essentially identical to those shown. However for the high density states $`\rho ^B=0.78`$ and $`T=1.35`$ and $`\rho ^B=0.85`$ and $`T=0.88`$ in Fig. (6) the results using Eq. (B5) vary significantly when different choices for $`\overline{\rho }_{12}`$ are made. This indicates that for these states $`\rho _{R1}^E`$ is too rapidly varying for Eq. (B5) to be trusted. Since Eq. (15) gives accurate results even for these high density states, and makes fewer assumptions about the smooth behavior of $`\rho _{R1},`$ it is the preferred way to carry out the second step .

## C Details of The Numerical Calculations

We give here some details of the numerical solution of the basic equations (3), (13), and (15). Eqs. (B2) and (B5) could be used as alternates in the first and second step respectively except at the highest densities. We exploit the spherical symmetry of the density and the ERF about the center of the fixed wall particle, which we take as the origin of a spherical coordinate system. Since all these equations are used iteratively, we need an efficient and accurate method to calculate three dimensional integrals over $`𝐫_2`$ of the general form

$$I(r_1)=𝑑𝐫_2k(r_2)K(r_{12};\overline{\rho }),$$
(C1)
where due to the spherical symmetry $`k(r_2)`$ depends only on $`r_2|𝐫_2|`$, and $`K(r_{12};\overline{\rho })`$ is a function only of $`r_{12}|𝐫_1𝐫_2|`$ and $`r_1`$ and $`r_2`$ through our choice of the effective density $`\overline{\rho }`$ which equals either the hydrostatic density $`\overline{\rho }=\rho _0^{r_1}`$ or the average density $`\overline{\rho }=\overline{\rho }_{12}[\rho _{R1}(r_1)+\rho _{R1}(r_2)]/2`$.

These properties make it advantageous for us to use bipolar coordinates  with the substitution $`y^2=r_{12}^2=r_1^2+r_2^22r_1r_2\mathrm{cos}\theta `$ and reduce the three dimensional integration to two:

$$I(r_1)=\frac{2\pi }{r_1}\underset{0}{\overset{\mathrm{}}{}}𝑑r_2r_2k(r_2)\underset{|r_1r_2|}{\overset{r_1+r_2}{}}𝑑yyK(y;\overline{\rho }).$$
(C2)
This transformation is particularly useful if the dependence of $`K(y;\overline{\rho })`$ on $`y`$ is known analytically, since then we can explicitly carry out the $`y`$ integration, and Eq. (C2) further reduces to a one dimensional integral. All relevant equations have $`K`$’s that satisfy this condition, thus permitting very efficient numerical computations.

In particular, Eq. (3) becomes:

$`\varphi _R^{MF}(r_1)\varphi _{LJ}(r_1)`$ $`=`$ $`{\displaystyle \frac{2\pi }{r_1}}{\displaystyle _0^{\mathrm{}}}𝑑r_2r_2[\rho _0(r_2;[\varphi _R^{MF}])\rho ^B]`$ (C4)
$`\times {\displaystyle \underset{|r_1r_2|}{\overset{r_1+r_2}{}}}dyyu_1(y),`$
while Eq. (15) is transformed to:

$`\mathrm{\Delta }\rho _R(r_1)/\rho _0^{r_1}`$ $`=`$ $`{\displaystyle \frac{2\pi }{r_1}}{\displaystyle 𝑑r_2r_2\mathrm{\Delta }\rho _R(r_2)}`$ (C6)
$`\times {\displaystyle \underset{|r_1r_2|}{\overset{r_1+r_2}{}}}dyyc_0(y;\rho _0^{r_1}).`$
Equations (13) and (B5) can be similarly rewritten.

The vector equation (B2) can be transformed into scalar form by taking the scalar product with the unit vector $`𝐫_1/r_1`$ and using the identity $`2𝐫_\mathrm{𝟏}𝐫_\mathrm{𝟐}=r_1^2+r_2^2r_{12}^2`$. Thus we find:

$`{\displaystyle \frac{d\mathrm{ln}\rho _{R1}(r_1)}{dr_1}}`$ $`=`$ $`{\displaystyle \frac{\beta d\varphi _{R1}(r_1)}{dr_1}}+{\displaystyle \frac{\pi }{r_1^2}}{\displaystyle 𝑑r_2\frac{d\rho _{R1}(r_2)}{dr_2}}`$ (C8)
$`\times {\displaystyle \underset{|r_1r_2|}{\overset{r_1+r_2}{}}}dyy(r_1^2+r_2^2y^2)c_0(y;\overline{\rho }_{12}).`$
In all these equations the integration over the variable $`y`$ can be performed analytically, since we use the PY hard sphere direct correlation function $`c_0(y)`$, which is a polynomial in $`y`$ , and the $`u_1(y)`$ of the Lennard-Jones potential, which is a sum of $`y^6`$ and $`y^{12}`$ terms . Integrals involving an improved GMSA approximation for $`c_0`$ can also be carried out analytically. The resulting one dimensional integral equations can be solved by Picard iteration, where to enforce convergence we use the usual mixing technique.

In solving these equations the reference potential $`u_0`$ is initially taken to be a hard core potential with diameter $`d`$ given by the accurate Verlet-Weiss expressions . As in the blip function method , the result for $`\rho _0(r;[\varphi _R])`$ with $`u_0`$ approximated by a hard core is linearly extrapolated into the core region and multiplied by the Boltzmann factor of the true soft core potential $`u_0`$ to give the final results for $`\rho _0`$ shown in Figs. (6) and (7). The errors introduced by this simplified treatment of soft cores are much smaller than those arising from our use of the mean field approximation for the ERF $`\varphi _R`$.

## D Generalized Mean Spherical Treatment of Reference System

The description of the reference system presented here relies on accuracy of the uniform hard sphere fluid direct correlation function $`c_0(r)`$. The generalized linear response treatment of Eq. (15) with $`\rho _0^{r_1}=\rho ^B`$ and $`c_0`$ vanishing outside the core is equivalent to the PY approximation, and is surprisingly accurate at intermediate and low densities. However, at high density it has noticeable errors, especially in the region of the first peak near contact, and for quantitative results should be corrected.

Since the uniform fluid direct correlation function is just an input in our approach we can use other, more accurate approximations (even results of molecular simulations, if such are available). We have found that use of the generalized mean spherical approximation (GMSA) of Waisman , as implemented by Hoye and Stell , gives considerable improvement over the original PY approximation. Moreover it still preserves the analytic simplicity of the resulting $`c_0(r)`$ so that the methods of Appendix C can be used.

The GMSA approximates $`c_0(r)`$ outside the hard core (we set $`d=1`$ here), where PY assumes $`c_0`$vanishes, by a Yukawa function:

$$c_0(r>1)=K\frac{e^{z(r1)}}{r}.$$
(D1)
The exact core condition $`g(r<1)=0`$ then allows one to obtain $`c_0(r)`$ inside the core and satisfy the Ornstein-Zernike equation:

$$c_0(r<1)=abr\frac{\eta a}{2}r^3v\frac{1e^{zr}}{zr}+v^2\frac{\mathrm{cosh}zr1}{2Kz^2e^z},$$
(D2)
Requiring consistency between compressibility and virial routes for the pressure and agreement with simulations gives explicit analytic expressions for $`a`$, $`b`$, $`v`$, $`K`$ and $`z`$ as functions of the packing fraction $`\eta \pi \rho /6,`$ as discussed in . We can use this improved expression for $`c_0(r_{12};\rho _0^{r_1})`$ in Eq. (15) to describe the hard sphere reference fluid.

We can also amend our description of the wall particle in a similar way by adding the tail correction Eq. (D1) as given by the GMSA to the right side of Eq. (15). In the absence of attractive forces this equation then reduces exactly to a GMSA description of the response of a hard sphere fluid to a hard sphere fixed at the origin, and we neglect any changes in this correction when attractions are taken into account through $`\varphi _{R1}(r)`$. These GMSA corrections to the usual linear response treatment are numerically significant only for the high density states studied in Fig. 6.