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Dual transformation for non‐Born–Oppenheimer time‐dependent density functional theory
Author(s) -
Ohta Y.,
Maki J.,
Nagao H.,
Kono H.,
Fujimura Y.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10440
Subject(s) - density functional theory , born–oppenheimer approximation , transformation (genetics) , dual (grammatical number) , time dependent density functional theory , functional theory , physics , quantum mechanics , orbital free density functional theory , quantum , ground state , hybrid functional , statistical physics , mathematical physics , chemistry , molecule , art , biochemistry , literature , gene
Abstract We developed a dual transformation method that is applicable to multicomponent density functional theory. The model of a multicomponent system is chosen to be H + 2 . The energy and the geometry of the ground state are calculated by using the finite difference method based on multicomponent density functional theory. The results obtained were compared with those obtained from the Born–Oppenheimer approximation and those obtained by exact treatment. The real‐time dynamics of H + 2are also demonstrated. The results obtained are discussed and compared with the exact solution. The importance of the dynamic correlation effect between nuclei and an electron is clearly shown. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003