Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Yixiao Chen; Linfeng Zhang; Weinan E; Roberto Car

doi:10.1021/acs.jctc.3c00038

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

J Chem Theory Comput. 2023 Jul 25;19(14):4484-4493. doi: 10.1021/acs.jctc.3c00038. Epub 2023 Apr 18.

Authors

Yixiao Chen¹, Linfeng Zhang^{2

3}, Weinan E^{2

4}, Roberto Car^{1

5}

Affiliations

¹ Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, United States.
² AI for Science Institute, Beijing 100080, People's Republic of China.
³ DP Technology, Beijing 100080, People's Republic of China.
⁴ Center for Machine Learning Research, School of Mathematical Sciences, Peking University, Beijing 100084, People's Republic of China.
⁵ Department of Chemistry, Department of Physics, Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey 08544, United States.

Abstract

We propose a quantum Monte Carlo approach to solve the many-body Schrödinger 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.