Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo
Strongly Correlated Electrons
2016-04-13 v3 Atomic Physics
Chemical Physics
Computational Physics
Quantum Physics
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.
Cite
@article{arxiv.1510.08096,
title = {Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo},
author = {Cody A. Melton and Minyi Zhu and Shi Guo and Alberto Ambrosetti and Francesco Pederiva and Lubos Mitas},
journal= {arXiv preprint arXiv:1510.08096},
year = {2016}
}
Comments
Version 3: Some text additions. Results and conclusions unchanged. 5 pages, 2 figures