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arXiv · 2301.05794

Relativistic semistochastic heat-bath configuration interaction

Xubo Wang·Sandeep Sharma
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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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Xubo Wang, Sandeep Sharma. 2023-01-14. Relativistic semistochastic heat-bath configuration interaction. https://arxiv.org/abs/2301.05794

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