On correlated electron-nuclear dynamics using time-dependent density functional theory

Neepa T. Maitra

doi:10.1063/1.2210471

On correlated electron-nuclear dynamics using time-dependent density functional theory

Neepa T. Maitra

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

29 Scopus citations

Abstract

We discuss possibilities and challenges for describing correlated electron and nuclear dynamics within a surface-hopping framework using time-dependent density functional theory (TDDFT) for the electron dynamics. We discuss the recent surface-hopping method proposed by Craig et al. [Phys. Rev. Lett. 95, 163001 (2005)] that is based on Kohn-Sham potential energy surfaces. Limitations of this approach arise due to the Kohn-Sham surfaces generally having different gradients than the true TDDFT-corrected ones. Two mechanisms of the linear response procedure cause this effect: we illustrate these with examples.

Original language	English (US)
Article number	014110
Journal	Journal of Chemical Physics
Volume	125
Issue number	1
DOIs	https://doi.org/10.1063/1.2210471
State	Published - 2006
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.2210471

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title = "On correlated electron-nuclear dynamics using time-dependent density functional theory",

abstract = "We discuss possibilities and challenges for describing correlated electron and nuclear dynamics within a surface-hopping framework using time-dependent density functional theory (TDDFT) for the electron dynamics. We discuss the recent surface-hopping method proposed by Craig et al. [Phys. Rev. Lett. 95, 163001 (2005)] that is based on Kohn-Sham potential energy surfaces. Limitations of this approach arise due to the Kohn-Sham surfaces generally having different gradients than the true TDDFT-corrected ones. Two mechanisms of the linear response procedure cause this effect: we illustrate these with examples.",

author = "Maitra, {Neepa T.}",

note = "Funding Information: Conversations with Oleg Prezhdo and Karsten Krogh-Jespersen are gratefully acknowledged. This work is financially supported by grants from the American Chemical Society{\textquoteright}s Petroleum Research Fund and National Science Foundation Career Program, CHE-0547913. ",

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PY - 2006

Y1 - 2006

N2 - We discuss possibilities and challenges for describing correlated electron and nuclear dynamics within a surface-hopping framework using time-dependent density functional theory (TDDFT) for the electron dynamics. We discuss the recent surface-hopping method proposed by Craig et al. [Phys. Rev. Lett. 95, 163001 (2005)] that is based on Kohn-Sham potential energy surfaces. Limitations of this approach arise due to the Kohn-Sham surfaces generally having different gradients than the true TDDFT-corrected ones. Two mechanisms of the linear response procedure cause this effect: we illustrate these with examples.

AB - We discuss possibilities and challenges for describing correlated electron and nuclear dynamics within a surface-hopping framework using time-dependent density functional theory (TDDFT) for the electron dynamics. We discuss the recent surface-hopping method proposed by Craig et al. [Phys. Rev. Lett. 95, 163001 (2005)] that is based on Kohn-Sham potential energy surfaces. Limitations of this approach arise due to the Kohn-Sham surfaces generally having different gradients than the true TDDFT-corrected ones. Two mechanisms of the linear response procedure cause this effect: we illustrate these with examples.

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On correlated electron-nuclear dynamics using time-dependent density functional theory

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