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Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

ORAL

Abstract

We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo, which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features such as the upper-bound property for the energy. In addition, we modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error. The latter is applicable not only to pseudopotential calculations but also to all-electron calculations.

Publication: Tyler A. Anderson and C. J. Umrigar , "Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo", J. Chem. Phys. 154, 214110 (2021) https://doi.org/10.1063/5.0052838

Presenters

  • Tyler A Anderson

    Cornell University

Authors

  • Tyler A Anderson

    Cornell University

  • Cyrus J Umrigar

    Cornell University