Hybrid Auxiliary Field Quantum Monte Carlo for molecular systems

ORAL

Abstract

We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum Monte Carlo. It gives highly accurate results in molecular test cases, before the fermionic sign problem sets in. We obtain uniform accuracy for configurations near and far from equilibrium, that are dominated by dynamic and static correlations, respectively.

*This work was supported by the Computational Chemical Sciences Center: Chemistry in Solution and at Interfaces (CSI) funded by DOE Award DE-SC0019394 and a gift from iFlytek to Princeton University.

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Presenters

  • Yixiao Chen

    • Princeton University

Authors

  • Yixiao Chen

    • Princeton University

  • Linfeng Zhang

    • DP Technology

  • Weinan E

    • Peking University
    • AI for Science Institute, Beijing, China

  • Roberto Car

    • Princeton University