Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

[Image: see text] 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 s...

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Detalles Bibliográficos
Autores principales: Chen, Yixiao, Zhang, Linfeng, E, Weinan, Car, Roberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10373495/
https://www.ncbi.nlm.nih.gov/pubmed/37071815
http://dx.doi.org/10.1021/acs.jctc.3c00038
Descripción
Sumario:[Image: see text] 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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