Berlin 2024 – scientific programme
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MA: Fachverband Magnetismus
MA 46: Poster II
MA 46.64: Poster
Thursday, March 21, 2024, 15:00–18:00, Poster C
Implementation of spin-torque exchange-correlation functionals in VASP for noncollinear magnetism — •Fabien Tran, Marie-Therese Huebsch, and Martijn Marsman — VASP Software GmbH, Vienna, Austria
The implementation in VASP of an exchange-correlation functional for noncollinear magnetism is reported. It is the functional developed by Tancogne-Dejean, Rubio and Ullrich [Phys. Rev. B 107, 165111 (2023)], based on the idea of Pittalis, Vignale and Eich [Phys. Rev. B 96, 035141 (2017)]. The functional is of the meta-GGA type since it depends on the kinetic-energy density and Laplacian of the density. However, it also depends on the paramagnetic current density and, furthermore, on the full 2×2 spin density matrix, therefore leading to a non-zero exchange-correlation spin torque. The results of calculations on noncollinear systems (e.g. bulk Mn3Sn and the Cr3 molecule) are reported and compared to results obtained with standard functionals, e.g. PBE and SCAN.
Keywords: density functional theory; exchange-correlation functional; noncollinear magnetism