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

Yueqing Chang, Lucas K. Wagner

Research output: Contribution to journalArticlepeer-review

Abstract

Diffusion Monte Carlo using continuous real-space wave functions is one of the most accurate scalable many-body methods for solid-state systems. However, to date, spin-orbit interactions have not been incorporated into large-scale calculations at a first-principles level, only having been applied to small systems. In this technique, we use explicitly correlated first-principles diffusion Monte Carlo calculations to derive an effective spin-orbit model Hamiltonian. The simplified model Hamiltonian is then solved to obtain the energetics of the system. To demonstrate this method, benchmark studies are performed in main-group atoms and monolayer tungsten disulfide, where high accuracy is obtained.

Original languageEnglish (US)
Article number013195
JournalPhysical Review Research
Volume2
Issue number1
DOIs
StatePublished - Feb 2020
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy

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