2017/08/08 by Melton, Cody A., Bennett, M. Chandler, Mitas, Lubos · 1 citation
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences
paper · doi:10.48550/arxiv.1708.02571
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 W2 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.