Journal
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
Volume 204, Issue 6, Pages 1925-1930Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssa.200675331
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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. (c) 2007 WLLEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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