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 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
Research Area
Group (Lab)
Cyrus Umrigar Group
Funding Source
ACI-1445606
ACI-1548562
1445606
FA9550-18-1-0095