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Physical Review

Green's Function Method for Quantum Corrections to the Thomas-Fermi Model of the Atom

Gene A. Baraff, Sidney Borowitz

Published Mar 15, 1961• 81 citations
Publisher

Abstract

A systematic method is presented for deriving the Thomas-Fermi equation for an atom and the quantum corrections from the many-body description. The novel feature of the method is that it does not require any a priori assumptions about the assignment of electrons to fully occupied single-particle states or about the distribution of electrons in phase space, but shows instead that the distribution which is usually assumed, or derived from the assumption of fully occupied single particle states, is a direct consequence of specifying that the many particle system is in its ground state. The procedure used in the derivation is the expansion of the mixed position-momentum representation of the Green's function in a series of powers of $\ensuremath{\hbar}$. The lowest order term is found to correspond with the Thomas-Fermi density. The form of the higher order terms, which are to be considered as corrections to zeroth order term, depends on the approximations made in the many-body equations for obtaining the Green's function. This paper deals only with the Hartree-Fock approximation, but the methods presented here allow generalization to other approximations which can include correlation effects.

DOI
10.1103/physrev.121.1704

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Part 1 Fundamentals and examples: systems of identical particles second quantization for fermions second quantization for bosons unitary transformations and field operators example - the Hamiltonian of translationally invariant systems in second quantization density operators the Hartree-Fock approximation restricted Hartree-Fock approximation and the symmetry dilemma Hartree-Fock for translationally invariant systems the homogeneous electron gas in the Hartree-Fock approximation long-range correlations in the electron-gas - plasmons phonons superconductivity. Part 2 Green's functions: pictures the single-particle Green's function and the hierarchy of equations of motion. Part 3 Perturbation theory: time-dependent perturbation theory with adiabatic turning-on of the interaction particle and hole operators and Wick's theorem Feynman diagrams diagrammatic calculation of the vacuum amplitude an example - the Gell-Mann-Brueckner correlation energy of a dense electron gas diagrammatic calculation of the single-particle Green's function - Dyson's equation diagrammatic analysis of the Green's function G(kappa, omega) self-consistent perturbation theory, higher-order Hartree-Fock theory the quasi-particle concept diagrammatic calculation of the two-particle Green's function and the polarization propagator effective interaction and dressed vertices plasmons in higher order perturbation theory at finite temperatures. Part 4 Fermi liquid theory: introduction equilibrium properties transport equation and collective modes microscopic derivation of the Landau fermi liquid theory applications to the Kondo problem.

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To avoid confusion, it is necessary to be quite explicit about what is assumed and what is to be proved. A. Klein, Phys. Rev. 121, 950 (1961) Summary The topic of this chapter is functionals that provide a concise formulation for thermodynamic quantities and Green's function methods in interacting many-body systems. Building upon the instructive examples of density functional theory and the Hartree– Fock approximation, functionals of the Green's function are developed to provide a framework for practical methods used extensively in many-body perturbation theory (Chs. 9–15), dynamical mean-field theory (Chs. 16–20), and their combination in Ch. 21. Functional concepts give a firm foundation for those methods, for example, they give the conditions for approximations to obey conservation laws. Additional background and specific aspects are in App. H. Many physical quantities can be expressed as functionals , i.e., they depend on an entire function.1 For example, in the quantum variational method to determine a wavefunction, the total energy of a system of many electrons is a functional of a many-body trial wavefunction ( r 1 , r 2 , …): it is the expectation value of the hamiltonian. At the variational minimum, assuming the trial wavefunction is completely flexible, one finds the many-body Schrödinger equation for the ground state. Many of the properties we are interested in are, formally, simple functionals of the ground- or excited-state wavefunctions. In the search for feasible ways to calculate properties such as excitation spectra, we are led to different types of functional. The idea is to deal only with a physical, measurable quantity Q of interest and a variational functional E [ Q ] of this quantity. The variational character of E allows one to derive equations that determine Q 0 , the value of Q for the system in a desired state, typically the ground state or equilibrium state at T ≠ 0. Other properties should be different functionals F m [ Q ] that can then be evaluated at Q = Q 0 . This strategy is outlined in Fig. 8.1. To appreciate the power of such approaches, one can consider the impact of density functional theory, which is formulated as a functional of the density n ( r ) of electrons; it is defined for a range of densities and the variational minimum for the energy functional E [ n ] leads to equations to determine the actual ground-state density n 0 ( r ) and total energy E 0 .

Cambridge University Press eBooks•May 31, 2016•0 citations
A systematic method is presented for deriving the Thomas-Fermi equation for an atom and the quantum corrections from the many-body description. The novel feature of the method is that it does not require any a priori assumptions about the assignment of electrons to fully occupied single-particle states or about the distribution of electrons in phase space, but shows instead that the distribution which is usually assumed, or derived from the assumption of fully occupied single particle states, is a direct consequence of specifying that the many particle system is in its ground state. The procedure used in the derivation is the expansion of the mixed position-momentum representation of the Green's function in a series of powers of \ensuremathℏ\ensuremath{\hbar}\ensuremathℏ. The lowest order term is found to correspond with the Thomas-Fermi density. The form of the higher order terms, which are to be considered as corrections to zeroth order term, depends on the approximations made in the many-body equations for obtaining the Green's function. This paper deals only with the Hartree-Fock approximation, but the methods presented here allow generalization to other approximations which can include correlation effects.
Using the $\ensuremath{\hbar}$ expansion of the Green's function of the Hartree-Fock-Bogoliubov equation, we extend the second-order Thomas-Fermi approximation to generalized superfluid Fermi systems by including the density-dependent effective mass and the spin-orbit potential. We first implement and examine the full correction terms over different energy intervals of the quasiparticle spectra in calculations of finite nuclei. Final applications of this generalized Thomas-Fermi method are intended for various inhomogeneous superfluid Fermi systems.
A comprehensive account of the quantum theory of many particle systems is reported in this chapter. Essential features of a system of N-indistinguishable Bosonic and Fermionic particles, the exchange operator, space and spin dependent parts of wave function, properties of ground and excited states of the helium atom with detailed derivations for direct and exchange integrals, Hartree and Hartree-Fock approximations, and Thomas-Fermi and density functional theories for systems of N-particles are the contents of the chapter. Carefully chosen solved examples and unsolved exercises, which demonstrate how to deal with a system of more than a particle are included towards the end of chapter. The elaborated discussions on Hartree and Hartree-Fock approximations and Thomas-Fermi and density functional theories for systems of N-particles are special feature of this chapter.
The Hartree-Fock (HF) approximation is generalized to the study of n -particle states, taking correlation effects in interacting quantum-mechanical many-particle systems systematically into account. The case of n = 2 is developed explicitly. It is shown that the form of the HF equations remains essentially the same as in the usual formulation, but with appropriate interpretations of various parameters in terms of n -particle, rather than single-particle, states. We show results of calculations for model systems that illustrate the power of the method when compared to ordinary versions of the HF treatment.
In order to study the properties of the Hubbard model for narrow bands, a systematic treatment of the equations of motion of the Green's functions appropriate to that model has been developed. Higher-order Green's functions are reduced to functional derivatives of the basic Green's function GGG and calculated iteratively in a perturbation scheme which takes the Hubbard I solution G0{G}_{0}G0​ as the zeroth-order Green's function. A zeroth-order approximation to the self-energy correction obtained by inserting G0{G}_{0}G0​ into the functional derivatives is compared with various existing solutions. The perturbation scheme is further extended to an infinite order and the self-energy is calculated exactly up to terms linear in the hopping motion $\ensuremath{\epsilon}$, a result which has not been obtained previously. The self-energy correction in this final result is drastically different from the zeroth-order solution, demonstrating the importance of the infinite-order iterative procedure. Finally, the electron correlations included in the final result are discussed in terms of diagrams.
Part 1 Fundamentals and examples: systems of identical particles second quantization for fermions second quantization for bosons unitary transformations and field operators example - the Hamiltonian of translationally invariant systems in second quantization density operators the Hartree-Fock approximation restricted Hartree-Fock approximation and the symmetry dilemma Hartree-Fock for translationally invariant systems the homogeneous electron gas in the Hartree-Fock approximation long-range correlations in the electron-gas - plasmons phonons superconductivity. Part 2 Green's functions: pictures the single-particle Green's function and the hierarchy of equations of motion. Part 3 Perturbation theory: time-dependent perturbation theory with adiabatic turning-on of the interaction particle and hole operators and Wick's theorem Feynman diagrams diagrammatic calculation of the vacuum amplitude an example - the Gell-Mann-Brueckner correlation energy of a dense electron gas diagrammatic calculation of the single-particle Green's function - Dyson's equation diagrammatic analysis of the Green's function G(kappa, omega) self-consistent perturbation theory, higher-order Hartree-Fock theory the quasi-particle concept diagrammatic calculation of the two-particle Green's function and the polarization propagator effective interaction and dressed vertices plasmons in higher order perturbation theory at finite temperatures. Part 4 Fermi liquid theory: introduction equilibrium properties transport equation and collective modes microscopic derivation of the Landau fermi liquid theory applications to the Kondo problem.
To avoid confusion, it is necessary to be quite explicit about what is assumed and what is to be proved. A. Klein, Phys. Rev. 121, 950 (1961) Summary The topic of this chapter is functionals that provide a concise formulation for thermodynamic quantities and Green's function methods in interacting many-body systems. Building upon the instructive examples of density functional theory and the Hartree– Fock approximation, functionals of the Green's function are developed to provide a framework for practical methods used extensively in many-body perturbation theory (Chs. 9–15), dynamical mean-field theory (Chs. 16–20), and their combination in Ch. 21. Functional concepts give a firm foundation for those methods, for example, they give the conditions for approximations to obey conservation laws. Additional background and specific aspects are in App. H. Many physical quantities can be expressed as functionals , i.e., they depend on an entire function.1 For example, in the quantum variational method to determine a wavefunction, the total energy of a system of many electrons is a functional of a many-body trial wavefunction ( r 1 , r 2 , …): it is the expectation value of the hamiltonian. At the variational minimum, assuming the trial wavefunction is completely flexible, one finds the many-body Schrödinger equation for the ground state. Many of the properties we are interested in are, formally, simple functionals of the ground- or excited-state wavefunctions. In the search for feasible ways to calculate properties such as excitation spectra, we are led to different types of functional. The idea is to deal only with a physical, measurable quantity Q of interest and a variational functional E [ Q ] of this quantity. The variational character of E allows one to derive equations that determine Q 0 , the value of Q for the system in a desired state, typically the ground state or equilibrium state at T ≠ 0. Other properties should be different functionals F m [ Q ] that can then be evaluated at Q = Q 0 . This strategy is outlined in Fig. 8.1. To appreciate the power of such approaches, one can consider the impact of density functional theory, which is formulated as a functional of the density n ( r ) of electrons; it is defined for a range of densities and the variational minimum for the energy functional E [ n ] leads to equations to determine the actual ground-state density n 0 ( r ) and total energy E 0 .