Spin-orbit interactions in electronic structure quantum Monte Carlo methods
Cody Melton, Minyi Zhu, Shi Guo +3 more
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.
arXiv:1510.08096•Physical Review A•Apr 7, 2016•34 citations