Sharma, S., Gross, E. K. U., Sanna, A., Dewhurst, J. K.
Source-free exchange-correlation magnetic fields in density functional theory
Journal of Chemical Theory and Computation 14, (3),pp 1247-1253 (2018)
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: Exc[p, 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.
TH-2018-06