Berlin 2018 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 38: Theory of strongly correlated systems
MA 38.6: Vortrag
Donnerstag, 15. März 2018, 11:15–11:30, H 0110
Source-free exchange-correlation magnetic fields in density functional theory — •John Kay Dewhurst, E. K. U. Gross, Antonio Sanna, and Sangeeta Sharma — Max Planck Inst. of micro structure physics, Halle, Germany
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: Exc[ρ,m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: Exc[ρ,∇×m]. The exchange-correlation magnetic field, Bxc, then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.