Femtosecond electron‐ion dynamics in excited nano‐materials: Real‐time propagation based on the time‐dependent density functional theory | Zendy

Miyamoto Yoshiyuki | Zendy

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Femtosecond electron‐ion dynamics in excited nano‐materials: Real‐time propagation based on the time‐dependent density functional theory

Author(s) -

Miyamoto Yoshiyuki

Publication year - 2007

Publication title -

physica status solidi (a)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.532

H-Index - 104

eISSN - 1862-6319

pISSN - 1862-6300

DOI - 10.1002/pssa.200675331

Subject(s) - time dependent density functional theory , density functional theory , femtosecond , excited state , excitation , molecular dynamics , ion , adiabatic process , dynamics (music) , electron , physics , adiabatic theorem , statistical physics , materials science , computational physics , atomic physics , quantum mechanics , laser , acoustics

In this article, I describe a method to perform molecular dynamics simulation under electronic excitation within a framework of the time‐dependent density functional theory and the Ehrenfest approximation. I present computational procedure and its application to carrier dynamics in carbon nanotubes. The difficulty in dealing with non‐adiabatic transition within a scheme of the density functional theory is also discussed. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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