Source-free exchange-correlation magnetic fields in density functional theory

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

doi:10.1021/acs.jctc.7b01049

アイテム詳細

登録内容を編集ファイル形式で保存

一時保存へ追加

タグ情報を表示リリース履歴を表示詳細要約

公開

学術論文

Source-free exchange-correlation magnetic fields in density functional theory

MPS-Authors

Sharma, S.
Max Planck Institute of Microstructure Physics, Max Planck Society;

/persons/resource/persons261325

Gross, E. K. U.
Max Planck Institute of Microstructure Physics, Max Planck Society;

/persons/resource/persons260861

Sanna, A.
Max Planck Institute of Microstructure Physics, Max Planck Society;

/persons/resource/persons21462

Dewhurst, J. K.
Max Planck Institute of Microstructure Physics, Max Planck Society;

External Resource

https://doi.org/10.1021/acs.jctc.7b01049
(出版社版)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

フルテキスト (公開)

公開されているフルテキストはありません

付随資料 (公開)

There is no public supplementary material available

引用

Sharma, S., Gross, E. K. U., Sanna, A., & Dewhurst, J. K. (2018). Source-free exchange-correlation magnetic fields in density functional theory. Journal of Chemical Theory and Computation, 14(3), 1247-1253. doi:10.1021/acs.jctc.7b01049.

引用: https://hdl.handle.net/21.11116/0000-0008-9999-F

要旨

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E_xc[ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E_xc[ρ,∇ × m]. The exchange-correlation magnetic field, B_xc, 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.