Projector quantum Monte Carlo with averaged vs. explicit spin-orbit effects: applications to tungsten molecular systems
Abstract
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the fixed-phase approximation.The trial wave function is built from two-component spinors and explicit Jastrow correlation factors while the core electrons are eliminated by relativistic effective core potentials with explicit spin-orbit terms. We apply this method to WO and W molecules that enable us to build multi-reference wave functions and analyze in detail the impact of both electron correlations and of spin-orbit terms. These developments open new opportunities for calculations of systems with significant spin-orbit effects by many-body quantum Monte Carlo methods.
Cite
@article{arxiv.1708.02571,
title = {Projector quantum Monte Carlo with averaged vs. explicit spin-orbit effects: applications to tungsten molecular systems},
author = {Cody A. Melton and M. Chandler Bennett and Lubos Mitas},
journal= {arXiv preprint arXiv:1708.02571},
year = {2017}
}
Comments
19 pages, 2 figures, 2 tables