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Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems. | LitMetric

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems.

J Chem Theory Comput

Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, United States.

Published: July 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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10373495PMC
http://dx.doi.org/10.1021/acs.jctc.3c00038DOI Listing

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