Authors
Cody A Melton, Minyi Zhu, Shi Guo, Alberto Ambrosetti, Francesco Pederiva, Lubos Mitas
Publication date
2016/4
Journal
Physical Review A
Volume
93
Issue
4
Pages
042502
Publisher
American Physical Society
Description
We develop generalization of the fixed-phase diffusion Monte Carlo method for Hamiltonians which explicitly depends on particle spins such as for spin-orbit interactions. The method is formulated in a zero-variance manner and is similar to the treatment of nonlocal operators in commonly used static-spin calculations. Tests on atomic and molecular systems show that it is very accurate, on par with the fixed-node method. This opens electronic structure quantum Monte Carlo methods to a vast research area of quantum phenomena in which spin-related interactions play an important role.
Total citations
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Scholar articles
CA Melton, M Zhu, S Guo, A Ambrosetti, F Pederiva… - Physical Review A, 2016