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.
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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
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Tyler A Anderson
Cornell University
Authors
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Tyler A Anderson
Cornell University
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Cyrus J Umrigar
Cornell University