Dynamical Correction to Linear Kohn-Sham Conductances from Static Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Dynamical correction to linear Kohn-Sham conductances from static density functional theory.
For molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show how to incorporate dynamical effects in KS transport calculations. The only quantity needed is the static xc potential in the molecular junction. Our scheme pr...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2013
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.111.030601