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Tracing molecular electronic excitation dynamics in real time and space

✍ Scribed by Dutoi, Anthony D.; Cederbaum, Lorenz S.; Wormit, Michael; Starcke, Jan Hendrik; Dreuw, Andreas


Book ID
120997590
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
1009 KB
Volume
132
Category
Article
ISSN
0021-9606

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## 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 carb