Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo

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.

Version 3: Some text additions. Results and conclusions unchanged. 5 pages, 2 figures

References in corpus (3)

• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Applications of quantum Monte Carlo methods in condensed systems
• Auxiliary Field Diffusion Monte Carlo calculation of nuclei with A<40 with tensor interactions

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