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Physical Review A

Exact hierarchy of equations for the kinetic energy functional

Alfred A. Kugler

Published Apr 1, 1990• 28 citations

Abstract

The virial theorem is used to derive an exact hierarchy of coupled equations for the kinetic energy functional T[\ensuremath{\rho}] of an inhomogeneous system of noninteracting fermions. The hierarchy links the nth functional derivative of T[\ensuremath{\rho}] with respect to the particle density \ensuremath{\rho}(r) to the (n+1)th functional derivative and to \ensuremath{\rho}(r) for n=1,2,. . . . These functional derivatives are the analogs of the so-called ``direct correlation functions'' in the theory of classical fluids, and the hierarchy obtained resembles the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for the distribution functions associated with such fluids. Some general properties of the two- and three-point correlation functions are described, in particular, their relations to the linear and quadratic response functions that describe the response of the inhomogeneous system to a change in the potential. The hierarchy is then used to obtain several equivalent expressions for T[\ensuremath{\rho}], one of which is an infinite series of successively higher-order terms, of which the nth term represents the contribution from the n-point correlation function and the densities associated with those points. The equations are then examined in the homogeneous (uniform) gas limit and the first and second equations are verified explicitly with the aid of the associated response functions. The analysis indicates that the infinite series expression converges rapidly for the three-dimensional gas; it also reveals that for both the one-dimensional and two-dimensional gas, the series terminates after the first few terms, suggesting that the structure of T[\ensuremath{\rho}] is much simpler in one and two dimensions than in three dimensions.

DOI: 10.1103/physreva.41.3489

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The virial theorem is used to derive an exact hierarchy of coupled equations for the kinetic energy functional T[\ensuremath{\rho}] of an inhomogeneous system of noninteracting fermions. The hierarchy links the nth functional derivative of T[\ensuremath{\rho}] with respect to the particle density \ensuremath{\rho}(r) to the (n+1)th functional derivative and to \ensuremath{\rho}(r) for n=1,2,. . . . These functional derivatives are the analogs of the so-called ``direct correlation functions'' in the theory of classical fluids, and the hierarchy obtained resembles the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for the distribution functions associated with such fluids. Some general properties of the two- and three-point correlation functions are described, in particular, their relations to the linear and quadratic response functions that describe the response of the inhomogeneous system to a change in the potential. The hierarchy is then used to obtain several equivalent expressions for T[\ensuremath{\rho}], one of which is an infinite series of successively higher-order terms, of which the nth term represents the contribution from the n-point correlation function and the densities associated with those points. The equations are then examined in the homogeneous (uniform) gas limit and the first and second equations are verified explicitly with the aid of the associated response functions. The analysis indicates that the infinite series expression converges rapidly for the three-dimensional gas; it also reveals that for both the one-dimensional and two-dimensional gas, the series terminates after the first few terms, suggesting that the structure of T[\ensuremath{\rho}] is much simpler in one and two dimensions than in three dimensions.

The differential virial theorem of March and Young for N fermions moving in a common one-dimensional potential energy V(x) is here combined with the Euler equation of density functional theory expressing the constancy of the chemical potential throughout the entire inhomogeneous particle density. The functional derivative of the single-particle kinetic energy is thereby expressed directly in terms of the kinetic energy density; a line integral being involved in establishing the connection. This result is then used to establish a formula measuring departures from simple homogeneity of the kinetic energy functional: a matter of current interest in density functional theory. Finally, the general theory of the functional derivative of the single-particle kinetic energy with respect to the particle density is exemplified for the case of harmonic confinement of fermions in one dimension.

In the linear-response regime, a normal Bose or Fermi fluid can be described by an exact kinetic equation whose kernel is nonlocal in space and time. We derive a general expression for this kernel and evaluate it explicitly to second order in the interparticle potential. The result is a wave-vector- and frequency-dependent generalization of the linear Uehling-Uhlenbeck kernel with the Born-approximation cross section. Our theory is developed in terms of a second-quantized form of the Wigner representation. Convenient expressions are obtained for the commutators and anticommutators of the phase-space density operators, and the equilibrium averages of these operators are analyzed in terms of momentum-dependent generalizations of the classical pair distribution function

h(k)

and direct correlation function

c(k)

. The central quantity in this study is a two-particle equilibrium correlation function, the phase-space density-density anticommutator, whose Fourier transform $S(k\ensuremath{\omega}p{p}^{\ensuremath{'}})$ gives the symmetrized scattering function $S(k\ensuremath{\omega})$ by integration over the momenta. The kinetic equation is obtained by a formal closure of the quantum BBGKY hierarchy, with the nonlocal kernel expressed in terms of correlation functions involving two, three, and four particles. We show that our method for approximating the kernel and initial condition by a second-order expansion preserves all the sum rules of $S(k\ensuremath{\omega}p{p}^{\ensuremath{'}})$ to the same order and that the result satisfies the appropriate positivity and symmetry conditions.

Close to equilibrium, a normal Bose or Fermi fluid can be described by an exact kinetic equation whose kernel is nonlocal in space and time. The general expression derived for the kernel is evaluated to second order in the interparticle potential. The result is a wavevector- and frequency-dependent generalization of the linear Uehling-Uhlenbeck kernel with the Born approximation cross section. The theory is formulated in terms of second-quantized phase space operators whose equilibrium averages are the n-particle Wigner distribution functions. Convenient expressions for the commutators and anticommutators of the phase space operators are obtained. The two-particle equilibrium distribution function is analyzed in terms of momentum-dependent quantum generalizations of the classical pair distribution function h(k) and direct correlation function c(k). The kinetic equation is presented as the equation of motion of a two -particle correlation function, the phase space density-density anticommutator, and is derived by a formal closure of the quantum BBGKY hierarchy. An alternative derivation using a projection operator is also given. It is shown that the method used for approximating the kernel by a second order expansion preserves all the sum rules to the same order, and that the second-order kernel satisfies the appropriate positivity and symmetry conditions.

The rigorous evolution equations for the one-body Green's functions (

{g}^{>},{g}^{<}

) describing a system of interacting fermions are not closed (an analog of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for many-body distribution functions). The analysis of these equations is made in terms of proper connected diagrams. It is established that in the bulk limit,

N

(particle number) $\ensuremath{\rightarrow}\ensuremath{\infty}$, $\ensuremath{\Omega}$ (volume) $\ensuremath{\rightarrow}\ensuremath{\infty}$ while $\frac{N}{\ensuremath{\Omega}}$ remains finite, these equations can rigorously be transformed into closed equations with respect to (

{g}^{>},{g}^{<}

).

The Born-Green-Yvon (BGY) equations for two-body distribution functions of fermion-Jastrow many-body trial functions are derived using a diagrammatic method. Also derived are the Jackson-Feenberg and Pandharipande-Bethe expressions for the kinetic energy of this function in terms of partial two- and three-body distribution functions. Simple approximations for these three-body functions are then used in the BGY equations and the kinetic energies and are solved for the ground state of liquid

^{3}\mathrm{He}

.