Dual transformation for non-Born-Oppenheimer time-dependent density functional theory

Y. Ohta; J. Maki; H. Nagao; Hirohiko Kono; Y. Fujimura

doi:10.1002/qua.10440

Dual transformation for non-Born-Oppenheimer time-dependent density functional theory

Y. Ohta, J. Maki, H. Nagao, Hirohiko Kono, Y. Fujimura

SCI - Chemistry

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

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 H₂⁺. 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 H₂⁺ are 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.

Original language	English
Pages (from-to)	105-112
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	91
Issue number	2 SPEC
DOIs	https://doi.org/10.1002/qua.10440
Publication status	Published - 2003 Jan 15

Keywords

Cylindrical coordinate
Dual transformation method
Kohn-Sham equation
Multicomponent
Time-dependent density functional theory

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.10440

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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 H2+. 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 H2+ are 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.",

keywords = "Cylindrical coordinate, Dual transformation method, Kohn-Sham equation, Multicomponent, Time-dependent density functional theory",

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TY - JOUR

T1 - Dual transformation for non-Born-Oppenheimer time-dependent density functional theory

AU - Ohta, Y.

AU - Maki, J.

AU - Nagao, H.

AU - Kono, Hirohiko

AU - Fujimura, Y.

PY - 2003/1/15

Y1 - 2003/1/15

N2 - We developed a dual transformation method that is applicable to multicomponent density functional theory. The model of a multicomponent system is chosen to be H2+. 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 H2+ are 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.

AB - We developed a dual transformation method that is applicable to multicomponent density functional theory. The model of a multicomponent system is chosen to be H2+. 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 H2+ are 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.

KW - Cylindrical coordinate

KW - Dual transformation method

KW - Kohn-Sham equation

KW - Multicomponent

KW - Time-dependent density functional theory

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DO - 10.1002/qua.10440

M3 - Article

AN - SCOPUS:0037438960

SN - 0020-7608

VL - 91

SP - 105

EP - 112

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2 SPEC

ER -

Dual transformation for non-Born-Oppenheimer time-dependent density functional theory

Abstract

Keywords

ASJC Scopus subject areas

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