Dresden 2026 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 34: Computational Magnetism I

MA 34.13: Vortrag

Mittwoch, 11. März 2026, 18:15–18:30, HSZ/0004

Implementation of spin-current density functionals in VASP — •Fabien Tran, Marie-Therese Huebsch, and Martijn Marsman — VASP Software GmbH, A-1090, Vienna, Austria

The implementation of spin-current density functionals (SCDF) in VASP is reported. SCDFs, which depend on the spin kinetic-energy density and spin current density, are intended for non-collinear calculations and can capture a non-zero local exchange-correlation spin torque. Results obtained with various SCDFs, namely TDRU [Tancogne-Dejean et al., Phys. Rev. B 107, 165111 (2023)], nc-mSCAN [Desmarais et al., Phys. Rev. Lett. 134, 106402 (2025)] and HTM [Huebsch et al., arXiv:2501.04124 (2025)] will be presented.

Keywords: Density functional theory; Exchange-correlation; Spin torque; Meta generalized gradient approximation; VASP