Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

TL;DR

This paper introduces a hybrid quantum Monte Carlo method that combines variational and auxiliary field techniques to accurately compute molecular ground states while reducing the sign problem.

Contribution

The paper presents a novel hybrid approach that integrates variational and auxiliary field quantum Monte Carlo methods for improved molecular simulations.

Findings

Achieves highly accurate results for diverse electronic correlations.

Significantly alleviates the sign problem in quantum Monte Carlo.

Effective for both dynamic and static electronic correlation configurations.

Abstract

We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo, in a way that significantly alleviates the sign problem. In application to molecular systems, we obtain highly accurate results for configurations dominated by either dynamic or static electronic correlation.