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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)