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Relativistic semistochastic heat-bath configuration interaction

Published 14 Jan 2023 in physics.chem-ph | (2301.05794v1)

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. Vertical detachment energy (VDE) of AuH_2- and zero-field splitting (ZFS) of NpO2 2+ are 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.

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Authors (2)

  1. Xubo Wang 
  2. Sandeep Sharma 

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