Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

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

Research output: Contribution to journalArticlepeer-review

1 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 languageEnglish (US)
Pages (from-to)4484-4493
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume19
Issue number14
DOIs
StatePublished - Jul 25 2023

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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