Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
Zur Ablage hinzufügen
  Lokale TagsFreigabegeschichteDetailsÜbersicht

Freigegeben
Zeitschriftenartikel

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

MPG-Autoren

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;

Externe Ressourcen

https://doi.org/10.1021/acs.jctc.7b01049
(Verlagsversion)

Volltexte (beschränkter Zugriff)
Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte in PuRe verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

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.


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