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arXiv · 2211.10824

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Yixiao Chen·Linfeng Zhang·Weinan E·Roberto Car
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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.

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Yixiao Chen, Linfeng Zhang, Weinan E, Roberto Car. 2023-04-20. Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems. https://doi.org/10.1021/acs.jctc.3c00038

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