Work

Spin-orbit interactions in electronic structure quantum Monte Carlo methods

Year: 2016

Type: article

Abstract: 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.

Source: Physical Review A

DOI: 10.1103/physreva.93.042502

Authors: Cody A. Melton, Minyi Zhu, Shi Guo, Alberto Ambrosetti, Francesco Pederiva, Lubos Mitas

Institutions: North Carolina State University, University of Padua, University of Trento, Istituto Nazionale di Fisica Nucleare, Trento Institute for Fundamental Physics And Applications

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: U.S. Department of Energy

Awards: SIMPLE METALS AT HIGH PRESSURES AND IMPACT OF SPIN-ORBIT IN 5D ATOM COMPOUNDS BY ELECTRONIC STRUCTURE QUANTUM MONTE CARLO METHODS, G42916606