Skip to main content

Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

Cornell Affiliated Author(s)

Author

Tyler Anderson
C. Umrigar

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. © 2021 Author(s).

Date Published

Journal

Journal of Chemical Physics

Volume

154

Issue

21

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85107898536&doi=10.1063%2f5.0052838&partnerID=40&md5=35573fa571ffe3bdebfdcaa1b594e661

DOI

10.1063/5.0052838

Group (Lab)

Cyrus Umrigar Group

Funding Source

ACI-1445606
ACI-1548562
1445606
FA9550-18-1-0095

Download citation