Quantum Monte Carlo Algorithm Based on Two-Body Density Functional Theory for Fermionic Many-Body Systems: Application to 3He

TL;DR

This paper introduces a quantum Monte Carlo method based on two-body density functional theory for fermionic systems, successfully applied to 3He, achieving results consistent with experimental and other theoretical data.

Contribution

The authors develop a novel QMC algorithm that maps interacting fermions onto bosons using two-body density, improving accuracy in fermionic many-body simulations.

Findings

Accurate total energy calculations for 3He

Good agreement with experimental data

Consistent results with existing theoretical methods

Abstract

We construct a quantum Monte Carlo algorithm for interacting fermions using the two-body density as the fundamental quantity. The central idea is mapping the interacting fermionic system onto an auxiliary system of interacting bosons. The correction term is approximated using correlated wave functions for the interacting system, resulting in an effective potential that represents the nodal surface. We calculate the properties of 3He and find good agreement with experiment and with other theoretical work. In particular, our results for the total energy agree well with other calculations where the same approximations were implemented but the standard quantum Monte Carlo algorithm was used