Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems - INSPIRE

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Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Nov 19, 2022

10 pages

Published in:

J.Chem.Theor.Comput. 19 (2023) 14, 4484-4493

Published: 2023

e-Print:

2211.10824 [physics.comp-ph]

DOI:

10.1021/acs.jctc.3c00038

View in:

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Abstract: (ACS)

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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