期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 16, 期 7, 页码 L65-L72出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/16/7/L03
关键词
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We present a time-dependent method based on the single-particle electron density matrix that allows the electronic and ionic degrees of freedom to be modelled within the Ehrenfest approximation in the presence of open boundaries. We describe a practical implementation using tight binding, and use it to investigate steady-state conduction through a single-atom device and to perform molecular dynamics. We find that in the Ehrenfest approximation an electric current allows both ionic heating and cooling to take place, depending on the bias.
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