✦ LIBER ✦

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

✍ Scribed by Miyamoto, Yoshiyuki

Book ID: 105364298
Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 325 KB
Volume: 204
Category: Article
ISSN: 0031-8965
DOI: 10.1002/pssa.200675331

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✦ Synopsis

Abstract

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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