Role of the exchange-correlation potential in ab initio electron transport calculations
نویسندگان
چکیده
منابع مشابه
Role of the exchange-correlation potential in ab initio electron transport calculations.
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are c...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2007
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2743004