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
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author Chen, Yixiao
Zhang, Linfeng
E, Weinan
Car, Roberto
author_facet Chen, Yixiao
Zhang, Linfeng
E, Weinan
Car, Roberto
author_sort Chen, Yixiao
collection PubMed
description [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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spelling pubmed-103734952023-07-28 Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems Chen, Yixiao Zhang, Linfeng E, Weinan Car, Roberto J Chem Theory Comput [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. American Chemical Society 2023-04-18 /pmc/articles/PMC10373495/ /pubmed/37071815 http://dx.doi.org/10.1021/acs.jctc.3c00038 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Chen, Yixiao
Zhang, Linfeng
E, Weinan
Car, Roberto
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
title Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
title_full Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
title_fullStr Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
title_full_unstemmed Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
title_short Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
title_sort hybrid auxiliary field quantum monte carlo for molecular systems
url 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
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AT zhanglinfeng hybridauxiliaryfieldquantummontecarloformolecularsystems
AT eweinan hybridauxiliaryfieldquantummontecarloformolecularsystems
AT carroberto hybridauxiliaryfieldquantummontecarloformolecularsystems

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