Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
 
 
DownloadE-Mail
 Lokale TagsFreigabegeschichteDetailsÜbersicht
  The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

Kollmar, C., & Neese, F. (2014). The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets. The Journal of Chemical Physics, 141(13): 134106. doi:10.1063/1.4896897.

Item is

 

einblenden: alle ausblenden: alle

Basisdaten

einblenden: ausblenden:
Datensatz-Permalink: https://hdl.handle.net/21.11116/0000-0007-A248-1 Versions-Permalink: https://hdl.handle.net/21.11116/0000-0007-A249-0
Genre: Zeitschriftenartikel

Externe Referenzen

einblenden:

Urheber

einblenden:
ausblenden:
 Urheber:
Kollmar, Christian1, Autor           
Neese, Frank1, Autor           
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

Inhalt

einblenden:
ausblenden:
Schlagwörter: -
 Zusammenfassung: The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples.

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2014-10-032014-10-07
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.4896897
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: The Journal of Chemical Physics
  Kurztitel : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: - Band / Heft: 141 (13) Artikelnummer: 134106 Start- / Endseite: - Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226