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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.

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