| Lizenz: Allianz- bzw. Nationallizenz PDF - Veröffentlichte Version (766kB) |
- URN zum Zitieren dieses Dokuments:
- urn:nbn:de:bvb:355-epub-220268
- DOI zum Zitieren dieses Dokuments:
- 10.5283/epub.22026
Zusammenfassung
We present a density fitted local configuration interaction singles (CIS) method for calculating optical band gaps in 1D-periodic systems. The method is based on the Davidson diagonalization procedure, carried out in the reciprocal space. The one-electron part of the matrix–vector products is also evaluated in the reciprocal space, where the diagonality of the Fock matrix can be exploited. The ...
Nur für Besitzer und Autoren: Kontrollseite des Eintrags
Downloadstatistik