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Physical review. B, Condensed matter

Two-body density matrix of a normal Fermi fluid

MANFRED L. RISTIG, J. W. Clark

Published May 1, 1990• 11 citations
Publisher

Abstract

The microscopic study of the two-body density matrix ${\mathrm{\ensuremath{\rho}}}_{2}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{2}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$,${\mathbf{r}}_{2}^{\ensuremath{'}}$) initiated for uniform Bose fluids in an earlier paper is continued for the Fermi case. We present formal results on the structure of the generalized momentum distribution n(p,q)=${\mathrm{\ensuremath{\Sigma}}}_{\mathbf{k}\mathbf{\^{}}}$〈\ensuremath{\Psi}|${\mathrm{a}}_{\mathbf{k}\mathbf{\^{}}+\mathbf{q}}^{\mathrm{\ifmmode\dagger\else\textdagger\fi{}}}$${\mathrm{a}}_{\mathbf{p}\mathbf{\^{}}\mathrm{\ensuremath{-}}\mathbf{q}}^{\mathrm{\ifmmode\dagger\else\textdagger\fi{}}}$${\mathrm{a}}_{\mathbf{p}\mathbf{\^{}}}$${\mathrm{a}}_{\mathbf{k}\mathbf{\^{}}}$|\ensuremath{\Psi}〉, and its Fourier inverse ${\mathrm{\ensuremath{\rho}}}_{2}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{2}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$,${\mathbf{r}}_{2}$)\ensuremath{\equiv}${\mathrm{\ensuremath{\rho}}}_{2}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{2}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$), based on a variational ground-state wave function of Jastrow-Slater form. The structural relations are inferred from the cluster expansions of these objects, from the asymptotic condition relating ${\mathrm{\ensuremath{\rho}}}_{2}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{2}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$) to the particle density and the one-body density matrix ${\mathrm{\ensuremath{\rho}}}_{1}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$), and from formal diagrammatic connections with the Bose problem. The two-body density-matrix elements ${\mathrm{\ensuremath{\rho}}}_{2}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{2}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$) are thereby expressed in closed form in terms of certain sums of irreducible cluster diagrams. Some of these diagram sums are familiar from the analogous theory of the one-body density matrix; all can be evaluated quantitatively by solving a set of Fermi-hypernetted-chain (FHNC) equations. Upon invoking the sequential relation between ${\mathrm{\ensuremath{\rho}}}_{2}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{2}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$) and ${\mathrm{\ensuremath{\rho}}}_{1}$(${\mathbf{r}}_{1}$,${\mathbf{r}}_{1}^{\ensuremath{'}}$), the corresponding result for the generalized momentum distribution n(p,q) effects a resolution into contributions from various scattering processes occurring in the many-body medium, specified by form factors that are susceptible to FHNC evaluation. This decomposition is comparable to that derived earlier for the Bose-fluid ground state but is complicated by contributions from exchange scattering and by a dynamically dressed Pauli kinematic correction. Silver has proposed a simple expression for the generalized momentum distribution n(p,q), a function which plays an essential role in his theory of final-state effects in deep-inelastic neutron scattering from the helium liquids. Based on the present microscopic treatment, the quality of Silver's estimate is assessed for the case of normal liquid ${\mathrm{He}}^{3}$, by evaluating the necessary distribution functions and form factors within the FHNC/0 approximation.

DOI
10.1103/physrevb.41.8811

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An elaborate cluster analysis of the single-particle occupation probability ${n}_{\stackrel{^}{q}}$ and associated one-body density matrix $n(r)$ is performed for a Fermi system described by a Jastrow wave function. A diagrammatic formalism rooted in Ursell-Mayer theory facilitates the analysis. It is conjectured, and demonstrated to convincingly high cluster order, that ${n}_{\stackrel{^}{q}}$ may be written as $n[N(q)+{N}_{1}(q)]$, where $n$ is a strength factor independent of wave number $q$ and the quantities $N(q)$ and ${N}_{1}(q)$ may be expressed as series of irreducible cluster contributions. The strength factor $n$ has the form $n={e}^{Q}$, where $Q$ may also be expressed as a series of irreducible cluster contributions. Massive partial summations on the latter series yield a compact expression for $Q$ in terms of the spatial distribution functions corresponding to the Jastrow wave function. Working with the Fourier inverse of ${n}_{\stackrel{^}{q}}$, it is further demonstrated that $n(r)$ may be cast in the form $\ensuremath{\rho}n[{N}_{1}(r)+{N}_{2}(r)]\mathrm{exp}\mathcal{Q}(r)$, where $\ensuremath{\rho}$ is the particle density and the functions ${N}_{1}(r)$, ${N}_{2}(r)$, and $\mathcal{Q}(r)$ are all given by irreducible cluster series. Massive partial summations are executed in the $\mathcal{Q}(r)$ series to achieve a compact expression of this quantity in terms of the aforementioned spatial distribution functions. One has $\mathcal{Q}(0)=Q$. The leading diagrams necessary for a quantitative evaluation of the momentum distribution of liquid $^{3}\mathrm{He}$ and nuclear matter are displayed. Specialization to infinite degeneracy of the single-particle levels, while shrinking the Fermi wave number to zero (Bose limit), allows liquid $^{4}\mathrm{He}$ to be treated as well. In this limit off-diagonal long-range order appears, the condensate fraction ${\ensuremath{\rho}}^{\ensuremath{-}1}n(\ensuremath{\infty})={n}_{c}$ being just the strength factor $n$. It may also be shown (under certain reasonable assumptions) that the customary ${r}^{\ensuremath{-}2}$ long-range behavior of the two-body correlations implies a singular behavior ${n}_{q}={n}_{c}(\frac{\mathrm{mc}}{2\ensuremath{\hbar}}){q}^{\ensuremath{-}1}$ of the Bose momentum distribution for small $q$.

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The microscopic study of the two-body density matrix \ensuremathρ2{\mathrm{\ensuremath{\rho}}}_{2}\ensuremathρ2​(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​,r2\ensuremath′{\mathbf{r}}_{2}^{\ensuremath{'}}r2\ensuremath′​) initiated for uniform Bose fluids in an earlier paper is continued for the Fermi case. We present formal results on the structure of the generalized momentum distribution n(p,q)=\ensuremathΣkˆ{\mathrm{\ensuremath{\Sigma}}}_{\mathbf{k}\mathbf{\^{}}}\ensuremathΣkˆ​〈\ensuremath{\Psi}|{\mathrm{a}}_{\mathbf{k}\mathbf{\^{}}+\mathbf{q}}^{\mathrm{\ifmmode\dagger\else\textdagger\fi{}}}$${\mathrm{a}}_{\mathbf{p}\mathbf{\^{}}\mathrm{\ensuremath{-}}\mathbf{q}}^{\mathrm{\ifmmode\dagger\else\textdagger\fi{}}}$${\mathrm{a}}_{\mathbf{p}\mathbf{\^{}}}$${\mathrm{a}}_{\mathbf{k}\mathbf{\^{}}}|\ensuremath{\Psi}〉, and its Fourier inverse \ensuremathρ2{\mathrm{\ensuremath{\rho}}}_{2}\ensuremathρ2​(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​,r2{\mathbf{r}}_{2}r2​)\ensuremath{\equiv}\ensuremathρ2{\mathrm{\ensuremath{\rho}}}_{2}\ensuremathρ2​(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​), based on a variational ground-state wave function of Jastrow-Slater form. The structural relations are inferred from the cluster expansions of these objects, from the asymptotic condition relating \ensuremathρ2{\mathrm{\ensuremath{\rho}}}_{2}\ensuremathρ2​(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​) to the particle density and the one-body density matrix \ensuremathρ1{\mathrm{\ensuremath{\rho}}}_{1}\ensuremathρ1​(r1{\mathbf{r}}_{1}r1​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​), and from formal diagrammatic connections with the Bose problem. The two-body density-matrix elements \ensuremathρ2{\mathrm{\ensuremath{\rho}}}_{2}\ensuremathρ2​(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​) are thereby expressed in closed form in terms of certain sums of irreducible cluster diagrams. Some of these diagram sums are familiar from the analogous theory of the one-body density matrix; all can be evaluated quantitatively by solving a set of Fermi-hypernetted-chain (FHNC) equations. Upon invoking the sequential relation between \ensuremathρ2{\mathrm{\ensuremath{\rho}}}_{2}\ensuremathρ2​(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​) and \ensuremathρ1{\mathrm{\ensuremath{\rho}}}_{1}\ensuremathρ1​(r1{\mathbf{r}}_{1}r1​,r1\ensuremath′{\mathbf{r}}_{1}^{\ensuremath{'}}r1\ensuremath′​), the corresponding result for the generalized momentum distribution n(p,q) effects a resolution into contributions from various scattering processes occurring in the many-body medium, specified by form factors that are susceptible to FHNC evaluation. This decomposition is comparable to that derived earlier for the Bose-fluid ground state but is complicated by contributions from exchange scattering and by a dynamically dressed Pauli kinematic correction. Silver has proposed a simple expression for the generalized momentum distribution n(p,q), a function which plays an essential role in his theory of final-state effects in deep-inelastic neutron scattering from the helium liquids. Based on the present microscopic treatment, the quality of Silver's estimate is assessed for the case of normal liquid He3{\mathrm{He}}^{3}He3, by evaluating the necessary distribution functions and form factors within the FHNC/0 approximation.
An elaborate cluster analysis of the single-particle occupation probability ${n}_{\stackrel{^}{q}}$ and associated one-body density matrix n(r)n(r)n(r) is performed for a Fermi system described by a Jastrow wave function. A diagrammatic formalism rooted in Ursell-Mayer theory facilitates the analysis. It is conjectured, and demonstrated to convincingly high cluster order, that ${n}_{\stackrel{^}{q}}$ may be written as n[N(q)+N1(q)]n[N(q)+{N}_{1}(q)]n[N(q)+N1​(q)], where nnn is a strength factor independent of wave number qqq and the quantities N(q)N(q)N(q) and N1(q){N}_{1}(q)N1​(q) may be expressed as series of irreducible cluster contributions. The strength factor nnn has the form n=eQn={e}^{Q}n=eQ, where QQQ may also be expressed as a series of irreducible cluster contributions. Massive partial summations on the latter series yield a compact expression for QQQ in terms of the spatial distribution functions corresponding to the Jastrow wave function. Working with the Fourier inverse of ${n}_{\stackrel{^}{q}}$, it is further demonstrated that n(r)n(r)n(r) may be cast in the form $\ensuremath{\rho}n[{N}_{1}(r)+{N}_{2}(r)]\mathrm{exp}\mathcal{Q}(r)$, where $\ensuremath{\rho}$ is the particle density and the functions N1(r){N}_{1}(r)N1​(r), N2(r){N}_{2}(r)N2​(r), and Q(r)\mathcal{Q}(r)Q(r) are all given by irreducible cluster series. Massive partial summations are executed in the Q(r)\mathcal{Q}(r)Q(r) series to achieve a compact expression of this quantity in terms of the aforementioned spatial distribution functions. One has Q(0)=Q\mathcal{Q}(0)=QQ(0)=Q. The leading diagrams necessary for a quantitative evaluation of the momentum distribution of liquid 3He^{3}\mathrm{He}3He and nuclear matter are displayed. Specialization to infinite degeneracy of the single-particle levels, while shrinking the Fermi wave number to zero (Bose limit), allows liquid 4He^{4}\mathrm{He}4He to be treated as well. In this limit off-diagonal long-range order appears, the condensate fraction ${\ensuremath{\rho}}^{\ensuremath{-}1}n(\ensuremath{\infty})={n}_{c}$ being just the strength factor nnn. It may also be shown (under certain reasonable assumptions) that the customary ${r}^{\ensuremath{-}2}$ long-range behavior of the two-body correlations implies a singular behavior ${n}_{q}={n}_{c}(\frac{\mathrm{mc}}{2\ensuremath{\hbar}}){q}^{\ensuremath{-}1}$ of the Bose momentum distribution for small qqq.
The generalized momentum distribution n(p,Q), related to the half-diagonal two-body density matrix ${\mathrm{\ensuremath{\rho}}}_{2\mathrm{h}}$(r1{\mathbf{r}}_{1}r1​,r2{\mathbf{r}}_{2}r2​,${\mathbf{r}}_{1}^{\ensuremath{'}}$) by Fourier transformation in the variables r1{\mathbf{r}}_{1}r1​-${\mathbf{r}}_{1}^{\ensuremath{'}}$ and r1{\mathbf{r}}_{1}r1​-r2{\mathbf{r}}_{2}r2​, plays a key role in the description of final-state interactions in the nuclear medium and other strongly interacting many-body systems. The function n(p,Q) is explored for two Jastrow-correlated models of infinite nuclear matter within a Fermi hypernetted-chain procedure. Significant departures from ideal Fermi gas behavior in certain kinematic domains provide signatures of the strong short-range correlations contained in these models. However, such deviations are less prominent than in earlier calculations based on low-order cluster truncations; correspondingly, violations of the sequential relation are greatly reduced. Simple prescriptions for improved low-cluster-order approximations to n(p,Q) are suggested by analysis of the results of the Fermi hypernetted-chain evaluation. These results are also used to assess the quality of Silver's approximation n(p,Q)\ensuremath{\approx}n(p)[S(Q)-1] for the generalized momentum distribution in terms of the ordinary momentum distribution n(p) and the static structure function S(Q), with findings that have potential implications for the interpretation of data from inclusive electron scattering by nuclei at high momentum transfers.
The hypotheticai system of nucleons known as nuclear matter provides a very interesting field of study with relevance to both nuclear physics and astrophysics. The task of finding nucleon-nucleon potentials that explain the empirical properties of nuclear matter, as well as the two-body data, has been hampered by the lack of an adequate many-body theory for treating the complicated forces involved. Realistic nucleon-nucleon potentials have strong spin, isospin, tensor and spin-orbit components which induce correspondingly strong correlations in nuclear matter. In this thesis we present a variational theory designed to cope with these complicated correlations. To place the theory in perspective we give an overview of several different many-body theories and compare their predictions in the somewhat simpler systems of the 4He and 3He liquids, and for a simple central potential model of nuclear matter. The variational theory is then developed, starting with the choice of wave function. A generalized Jastrow product of two-body correlation functions containing central, spin, isospin, tensor, and spin-orbit operators is used. The correlation function is generated by a series of two-body Schrodinger equations with boundary conditions which require the wave function to heal at a distance d. The wave function is parameterized by d and by the magnitudes of the non-central correlations. Expectation values with variational wave functions of the Jastrow type may be studied conveniently with generalized Mayer diagrams. Diagram rules are given and a general diagrammatic cluster expansion is derived. It is an expansion in powers of commutators of the non-central operators, and in their absence reduces to the usual Mayer cluster expansion. Evaluation of diagrams in the cluster expansion is complicated by the presence of the non-commuting operators. Some simple rules and useful methods for calculating the contribution due to the central, spin, isospin, and tensor operators are given. Spin-orbit operators are neglected beyond this point, but the approach used is extendible to them. Large classes of diagrams contributing to an expectation value can be summed by means of integral equations. The development of single chain, hypernetted chain, and Fermi hypernetted chain (FHNC) equations for central correlations is reviewed. The chain summation methods are extended to sum single operator chains (SOC) for the non-central operators. Methods are also given for treating the leading commutator corrections in the expansi0n by simple vertex factors. The energy expectation value for potentials with six operators are evaluated using the FHNC/SOC functions, with an exact treatment of the commutators involved. The energy is found to have a minimum with respect to variations in all parameters. Results of calculations with model potentials based on the Reid, Bethe-Johnson, Hamada-Johnston, and Gammel-Thaler potentials are reported. A crude estimate of the effect of the neglected spin-orbit potentials on the nuclear matter binding energy and saturation density indicates that it could be significant. A correct treatment of the spin-orbit potentials is the next major step that should be taken.