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arXiv · 1510.08096

Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo

Cody A. Melton·Minyi Zhu·Shi Guo·Alberto Ambrosetti·Francesco Pederiva·Lubos Mitas
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Abstract

We develop generalization of the fixed-phase diffusion Monte Carlo method for Hamiltonians which explicitly depend on particle spins such as for spin-orbit interactions. The method is formulated in zero variance manner and is similar to 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.

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Cody A. Melton, Minyi Zhu, Shi Guo, Alberto Ambrosetti, Francesco Pederiva, Lubos Mitas. 2016-03-23. Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo. https://doi.org/10.1103/physreva.93.042502

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