Relativistic Semistochastic Heat-Bath Configuration Interaction

Xubo Wang; Sandeep Sharma

doi:10.1021/acs.jctc.2c01025

Relativistic Semistochastic Heat-Bath Configuration Interaction

J Chem Theory Comput. 2023 Feb 14;19(3):848-855. doi: 10.1021/acs.jctc.2c01025. Epub 2023 Jan 26.

Authors

Xubo Wang¹, Sandeep Sharma¹

Affiliation

¹ Department of Chemistry, University of Colorado Boulder, Boulder, Colorado80309, United States.

PMID: 36700783
DOI: 10.1021/acs.jctc.2c01025

Abstract

In this work we present the extension of semistochastic heat-bath configuration interaction (SHCI) to work with any two-component and four-component Hamiltonian. The vertical detachment energy (VDE) of AuH₂^- and zero-field splitting (ZFS) of NpO₂²⁺ is calculated by correlating more than 100 spinors in both cases. This work demonstrates the capability of SHCI to treat problems where both relativistic effect and electron correlation are important.