A corrected NEGF + DFT approach for calculatingelectronic transport through molecular devices: Filling bound statesand patching the non-equilibrium integration，成果详细信息-中国科技论文在线

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A corrected NEGF + DFT approach for calculatingelectronic transport through molecular devices: Filling bound statesand patching the non-equilibrium integration

侯士敏， Rui Li ， Jiaxing Zhang ， Shimin Hou * ， Zekan Qian ， Ziyong Shen ， Xingyu Zhao ， Zengquan Xue

Chemical Physics 336(2007)127-135，-0001，（）：

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摘要/描述

We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains.

关键词: Bound states ， Molecular electronic devices ， Non-equilibrium Green' ， s function ， Density functional theory

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