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Journal of Physics A Mathematical and General

Cluster expansion for ideal Fermi systems in the `fixed-node approximation'

Vladimir S. Filinov

Published Feb 19, 2001• 20 citations
Publisher

Abstract

Over the last ten years the `fixed-node approximation', well known in the literature, has been widely used for a numerical treatment of thermodynamic properties of strongly correlated Fermi systems. Results of the direct path integral Monte Carlo simulation performed here show that the `fixed-node approximation' describes the thermodynamic properties of the strongly coupling fermions rather well at `weak and moderate' degeneracy. To analyse the reasons for the increasing difference between the `fixed-node approximation' and the results of direct path integral Monte Carlo simulations for highly degenerate fermions, the correctness of the `fixed-node approximation' for ideal Fermi systems has been analysed by analytical methods. A rigorous proof has been given of the fact that the exact Fermi function with index 3 / 2 describing the logarithm of the grand partition function of ideal fermions cannot be reproduced in the `fixed-node approximation', which means that the `fixed-node approximation' does not give the correct ideal Fermi gas limit.

DOI
10.1088/0305-4470/34/8/312

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Over the last ten years the fixed-node approximation', well known in the literature, has been widely used for a numerical treatment of thermodynamic properties of strongly correlated Fermi systems. Results of the direct path integral Monte Carlo simulation performed here show that the fixed-node approximation' describes the thermodynamic properties of the strongly coupling fermions rather well at weak and moderate' degeneracy. To analyse the reasons for the increasing difference between the fixed-node approximation' and the results of direct path integral Monte Carlo simulations for highly degenerate fermions, the correctness of the fixed-node approximation' for ideal Fermi systems has been analysed by analytical methods. A rigorous proof has been given of the fact that the exact Fermi function with index 3 / 2 describing the logarithm of the grand partition function of ideal fermions cannot be reproduced in the fixed-node approximation', which means that the `fixed-node approximation' does not give the correct ideal Fermi gas limit.
Over the last decades the 'fixed-node method' has been used for a numerical treatment of thermodynamic properties of strongly correlated Fermi systems. In this work correctness of the 'fixed -node method' for ideal Fermi systems has been analytically analyzed. It is shown that the 'fixed-node' prescription of calculation of the density matrix leads to contradictions even for two ideal fermions. The main conclusion of this work is that the 'fixed-node method' can not reproduce the fermion density matrices and should be considered as uncontrolled empirical approach in treatment of thermodynamics of Fermi systems.
Over the last decades the fixed-node method has been used for a numerical treatment of thermo-dynamic properties of strongly correlated Fermi systems. In this work correctness of the fixed-node method for ideal Fermi systems is analytically analyzed. It is shown that the fixed-node prescription of calculation of the density matrix leads to contradictions even for two ideal fermions. The main conclusion of this work is that the fixed-node method can not reproduce the fermion density matrices and should be considered as uncontrolled empirical approach in treatment of thermodynamics of Fermi systems.
We adopt the fixed node restricted path integral Monte Carlo method within the ‘Worm algorithm’ to simulate Wigner's Jellium model at finite, non zero, temperatures using free-particle nodes of the density matrix. The new element is that we incorporate the Worm algorithm paradigm of Prokof'ev and Svistunov in the grand canonical ensemble in order to more efficiently handle the fermionic exchanges. We present results for the structure and thermodynamic properties of the ideal Fermi gas and three points for the interacting electron gas. We treat explicitly the case of the partially polarized electron gas.
The Diffusion Monte Carlo (DMC) method is a powerful strategy to estimate the ground state energy E0 of an N-body Schrödinger Hamiltonian H = -½Δ + V with high accuracy. It consists of writing E0 as the long-time limit of an expectation value of a drift-diffusion process with a source term, and numerically simulating this process by means of a collection of random walkers. As for a number of stochastic methods, a DMC calculation makes use of an importance sampling function ψI which hopefully approximates some ground state ψ0 of H. In the fermionic case, it has been observed that the DMC method is biased, except in the special case when the nodal surfaces of ψI coincide with those of a ground state of H. The approximation due to the fact that, in practice, the nodal surfaces of ψI differ from those of the ground states of H, is referred to as the Fixed Node Approximation (FNA). Our purpose in this paper is to provide a mathematical analysis of the FNA. We prove that, under convenient hypotheses, a DMC calculation performed with the importance sampling function ψI, provides an estimation of the infimum of the energy 〈ψ, Hψ〉 on the set of the fermionic test functions ψ that exactly vanish on the nodal surfaces of ψI.
Recent advances in warm dense matter physics, e.g. laser compressed matter, lead to an increasing interest in the description of correlated, degenerate electrons at finite temperatures. Path integral Monte Carlo (PIMC) methods cannot correctly describe weakly to moderately coupled and strongly degenerate Fermi systems due to the so-called fermion sign problem. The Configuration Path Integral Monte Carlo (CPIMC) approach greatly reduces the sign problem and allows for the exact computation of thermodynamic properties in this regime. In addition, the first successful implementation of the diagrammatic worm algorithm for a general Hamiltonian in Fock space with arbitrary pair interactions gives direct access to the Matsubara Green function. This thesis demonstrates the capabilities of the CPIMC approach for a model system of Coulomb interacting fermions in a two-dimensional harmonic trap. The correctness of the CPIMC implementation is verified by rigorous comparisons with an exact diagonalization method. Benchmark results are presented, which reveal large errors of the Hartree-Fock approximation in open shell configurations even for weak coupling and a significant deviation of multi-level blocking PIMC data in the complete basis set limit. The application of the CPIMC method to the warm dense homogeneous electron gas (HEG) quantifies the accuracy of recently published restricted PIMC (RPIMC) results, which have been the basis for the construction of exchange-correlation free energy functionals to be used in finite-temperature density functional theory calculations of warm dense matter. It is shown that the errors of the RPIMC data exceed 10 % at intermediate densities. Additionally, highly accurate data for the exchange-correlation energy at high densities, which are inaccessible by the RPIMC method, are provided. These results are needed to significantly increase the quality of future exchange-correlation functionals to be used in finite-temperature applications.
The main difficulty for path integral Monte Carlo studies of Fermi systems results from the requirement of antisymmetrization of the density matrix and is known in literature as the 'sign problem'. To overcome this issue the new numerical version of the %{\large {\tiny {\Huge }}} Wigner approach to quantum mechanics for treatment thermodynamic properties of degenerate systems of fermions has been developed. The new path integral representation of quantum Wigner function in the phase space has been obtained for canonical ensemble. Explicit analytical expression of the Wigner function accounting for Fermi statistical effects by effective pair pseudopotential has been proposed. Derived pseudopotential depends on coordinates, momenta and degeneracy parameter of fermions and takes into account Pauli blocking of fermions in phase space. The new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been proposed. To test the developed approach calculations of the momentum distribution function of the degenerate ideal system of Fermi particles has been carried out in a good agreement with analytical Fermi distributions. Generalization of this approach for studies influence of interparticle interaction on momentum distribution functions of strongly coupled Fermi system is in progress.