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arXiv:1809.04133 · Physical Review Research

Effective spin-orbit models using correlated first-principles wave functions

Yueqing Chang, Lucas K. Wagner

Published Feb 24, 2020• 3 citations
arXivHTMLPDF

Abstract

The authors present a technique that uses first-principles quantum Monte Carlo calculations to address spin-orbit effects efficiently and accurately while also treating electron correlation explicitly. They perform benchmark studies in atomic and extended systems, show that this technique can be generalized easily for periodic systems.
DOI
10.1103/physrevresearch.2.013195

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