most citedA comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group

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physics.chem-ph2022★ 18 cited

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group

Huanchen Zhai, Garnet Kin-Lic Chan

The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. We analyze two approaches to the…