Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Computational Physics
2023-04-21 v4 Chemical Physics
Quantum Physics
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.
Keywords
Cite
@article{arxiv.2211.10824,
title = {Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems},
author = {Yixiao Chen and Linfeng Zhang and Weinan E and Roberto Car},
journal= {arXiv preprint arXiv:2211.10824},
year = {2023}
}