Non-adiabatic couplings by time-dependent density functional theory

Roi Baer

doi:10.1016/S0009-2614(02)01214-9

Non-adiabatic couplings by time-dependent density functional theory

Roi Baer^*

^*Corresponding author for this work

Institute of Chemistry

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

93 Scopus citations

Abstract

A method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H + H₂ system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely.

Original language	English
Pages (from-to)	75-79
Number of pages	5
Journal	Chemical Physics Letters
Volume	364
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(02)01214-9
State	Published - 23 Sep 2002

Bibliographical note

Funding Information:
I thank D. Yarkony for his comments and for supplying his detailed computational results to facilitate the comparison. The research was supported by the Israel–US Binational Science Foundation Grant no. 1998108.

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10.1016/S0009-2614(02)01214-9

Cite this

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abstract = "A method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H + H2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely.",

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AB - A method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H + H2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely.

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Non-adiabatic couplings by time-dependent density functional theory

Abstract

Bibliographical note

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