A dual-level state-specific time-dependent density-functional theory

A dual-level state-specific time-dependent density-functional theory

A highly efficient new algorithm for time-dependent density-functional theory (TDDFT) calculations is presented. In this algorithm, a dual-level approach to speed up DFT calculations (Nakajima and Hirao, J Chem Phys 2006, 124, 184108) is combined with a state-specific (SS) algorithm for TDDFT (Chiba...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 29(2008), 8 vom: 15. Juni, Seite 1187-97
1. Verfasser: Tokura, Seiken (VerfasserIn)
Weitere Verfasser: Sato, Takeshi, Tsuneda, Takao, Nakajima, Takahito, Hirao, Kimihiko
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2008
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article