Spin-Orbit Coupling in the ab initio Pseudopotential Framework

G. Theurich; N. A. Hill

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arXiv · cond-mat/0010225

Spin-Orbit Coupling in the ab initio Pseudopotential Framework

G. Theurich·N. A. Hill

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Abstract

We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio pseudopotential calculations and explicitly includes spin-orbit coupling. We outline the necessary extensions and compare the results to available all-electron calculations and experimental data.

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G. Theurich, N. A. Hill. 2000-10-17. Spin-Orbit Coupling in the ab initio Pseudopotential Framework. https://arxiv.org/abs/cond-mat/0010225

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