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arXiv:1102.4909

A new representation of the many body wave function and its application as a post Hartree-Fock energy variation method

Wataru Uemura

Published Feb 24, 2011• 0 citations
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Abstract

In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the Hartree-Fock approximation.
DOI
10.48550/arxiv.1102.4909

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The general form of the energy of the ground state of a many-fermion system is shown to be exactly of the form proposed by Brueckner and Bethe, without approximation. In a variational treatment, if the trial wave function is picked containing only pair correlations, together with all possible unlinked pairs, it is described by a two-body excitation matrix 〈m1m2∣A∣p1p2〉〈{m}_{1}{m}_{2}|A|{p}_{1}{p}_{2}〉〈m1​m2​∣A∣p1​p2​〉. Variation of this matrix in the Ritz-Rayleigh principle yields a set of integral equations of the scattering type for the matrix AAA. Hole-state energies are given self-consistently in terms of the matrix AAA, but particle-state energies are Hartree-Fock energies. This may be corrected for by widely enlarging the class of terms admitted into the wave function. If the approximation is then made of omitting a class of terms, defined as cross-linked clusters in $〈\ensuremath{\psi}|H|\ensuremath{\psi}〉$, the particle-state energies are easily renormalized. Variation then leads to an infinite hierarchy of integral equations.
A new variational approach is proposed for the study of the many-body problem with the purpose of combining the advantages of perturbation-theoretic and variational approaches, while avoiding their disadvantages. A trial wave function is constructed so that a general expansion for the expectation value of an arbitrary physical quantity can be derived. Each term in the expansion can be calculated with the use of the techniques of Feynman diagrams, but in contrast with usual perturbation-theoretic approaches, every term in the expansion always converges. The procedure for applying the method to real systems is illustrated by a calculation of the ground-state energy of the electron gas at high densities.
The ground-state wave function and energy of a finite system of interacting fermions are expanded in terms of multiple-particle excitations on an uncorrelated zero-order state. The resulting set of coupled equations constitutes a systematic variational generalization of Hartree-Fock theory. Comparison is made with many-body perturbation theory and it is shown that to any order the theory incorporates an infinite number of perturbation theory terms. Solutions of the equations for ground-state atomic systems are discussed and related to previous work using many-body perturbation theory. It is shown that the sums of perturbation terms necessary for convergence are automatically included in the equations for two-particle excitations. Application of the equations to open-shell atoms is described.
to develop quantum Monte Carlo (QMC) approaches for excited states and for more systematic and accurate treatment of ground states of strongly correlated sytems and heavier elements. We use the auxiliary-field quantum Monte Carlo (AFQMC) framework, which is a many-body total energy method that looks like many coupled mean-field calculations. I will discuss this method’s relations and dierences with traditional density-functional and quantum chemistry methods, and with other forms of QMC. The AFQMC method uses importance-sampled random walks in the space of nonorthogonal Slater determinants to project out the many-body ground state, or excited state. The random walks are constrained by a trial wave function (TWF) to remove the so-called sign problem, giving approximate (but non-perturbative) results. With singledeterminant TWFs from Hartree-Fock or density-functional theory (DFT), this approach can be thought of as a post-DFT method with no parameter. In this form, the accuracy is typically comparable to the quantum chemistry coupled-cluster CCSD(T) method near equilibrium geometries, and better than CCSD(T) when bonds are stretched. The computational cost of AFQMC scales as N 3 with characteristic size of the system. Its accuracy can be further improved at the cost of increased computing (releasing the constraint) or better TWF. With AFQMC, we can systematically target selected orbitals to correlate. This allows many-body calculations in solids with a frozen core, with down-folded Hamiltonians, or possibly embeded in a DFT calculations to extend scales. Results from a few on-going applications will be presented, including band structures in simple solids, magnetic phases in MnO, and Cobalt adsoption on graphene.
There exists a widely believed opinion, that the many-body ground state of a two-dimensional electron system at a completely filled lowest Landau level (the filling factor ν=1ν=1ν=1) is described by the so-called Hartree-Fock wave function, and that this solution is the unique, exact eigenstate of the system at ν=1ν=1ν=1. I show that this opinion is erroneous, construct an infinite number of other variational many-body wave functions, and discuss the properties of a few states which have the energy substantially lower than the energy of the Hartree-Fock state.