SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 17: Focus Session: Frontiers of Electronic-Structure Theory II (joint session O/HL)

O 17.5: Vortrag

Montag, 27. März 2023, 16:30–16:45, TRE Ma

Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbital basis functions — •Hannah Kleine¹, Andris Gulans², Sven Lubeck¹, Cecilia Vona¹, and Claudia Draxl¹ — ¹Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin — ²Department of Physics, University of Latvia

Spin-orbit-coupling (SOC) effects can significantly change the properties of materials containing heavy elements, mostly by introducing shifts and splittings in the band structure. Including SOC effects in density-functional-theory (DFT) calculations can be challenging. In the linearized augmented planewaves plus local orbitals (LAPW+LO) method, SOC is treated as a perturbation and solved by a second variational (SV) scheme where eigenvectors of the scalar-relativistic Kohn-Sham Hamiltonian are used as basis functions for the SO-coupled problem. For certain materials, especially those with strong SOC effects, many SV basis functions are required which leads to high computational costs. By adding LOs to the SV basis, we are able to drastically reduce the basis-set size and thus the computational cost. We implement this approach in the all-electron full-potential computer package exciting [1] and combine it with the use of relativistic LOs to achieve high accuracy results for a variety of different materials.

[1]    A. Gulans et al., J. Phys. Condens. Matter 26, 363202 (2014).