Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

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

doi:10.1021/acs.jctc.3c00038

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

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

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	4484-4493
Number of pages	10
Journal	Journal of Chemical Theory and Computation
Volume	19
Issue number	14
DOIs	https://doi.org/10.1021/acs.jctc.3c00038
State	Published - Jul 25 2023

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/acs.jctc.3c00038

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abstract = "We propose a quantum Monte Carlo approach to solve the many-body Schr{\"o}dinger 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.",

author = "Yixiao Chen and Linfeng Zhang and E. Weinan and Roberto Car",

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AU - Chen, Yixiao

AU - Zhang, Linfeng

AU - Weinan, E.

AU - Car, Roberto

PY - 2023/7/25

Y1 - 2023/7/25

N2 - 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.

AB - 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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JO - Journal of Chemical Theory and Computation

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ER -

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Abstract

All Science Journal Classification (ASJC) codes

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