Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Yixiao Chen, Linfeng Zhang, Weinan E. and Roberto Car, J. Chem. Theory Comput. 2 19, 14, 4484-4493 (2023)

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.

URL: https://doi.org/10.1021/acs.jctc.3c00038