2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

View Poster

Listen to audio description

Author: Anderson, Tyler - Cornell University

Title: Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

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 to all-electron calculations as well.

Other authors: Umrigar, Cyrus - Cornell University