Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Journal of Computational Chemistry

Volumn 29, Issue 14, 2008, Pages 2311-2316

  Tsuchimochi, Takashi ^a,b   Kobayashi, Masato ^a   Nakata, Ayako ^a,c   Imamura, Yutaka ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

^b RICE UNIVERSITY   (United States)

^c UNIVERSITY OF TOKYO   (Japan)

Author keywords

Core excitation energy; Core valence B3LYP; Diagonalization; Sakurai Sugiura projection method; Time dependent density functional theory

Indexed keywords

ATOMIC SPECIES; COMPUTATION COSTS; CORE-EXCITATION ENERGIES; CORE-EXCITATION ENERGY; CORE-VALENCE B3LYP; DIAGONALIZATION; EIGENVALUES; EIGENVALUES AND EIGENVECTORS; EXCITED STATES; HAMILTONIAN; PROJECTION METHODS; SAKURAI; SAKURAI-SUGIURA PROJECTION METHOD; SS METHOD; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

ELECTRIC EXCITATION; FORMALDEHYDE; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 52649147434     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20969     Document Type: Article

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