Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory

S. Sharma*, E. K.U. Gross, A. Sanna, J. K. Dewhurst

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

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.

Original languageAmerican English
Pages (from-to)1247-1253
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume14
Issue number3
DOIs
StatePublished - 13 Mar 2018
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2018 American Chemical Society.

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