Electron transport through molecules: Self-consistent and non-self-consistent approaches
نویسندگان
چکیده
منابع مشابه
Electron transport through molecules: Self-consistent and non-self-consistent approaches
A self-consistent method for calculating electron transport through a molecular device is developed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the framework of the nonequilibrium Green function approach. To avoid the substantial computational cost in finding the I-V characteristic of large systems, we also de...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.70.085410