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• W2112401634 abstract "Abstract A method is developed for computing the direct current and alternating current conductance of molecular wires at small bias. The basic ingredients are: linear response theory, time‐dependent density functional theory, imaginary potentials, and a jellium model for the metallic leads. The theory is capable of incorporating the effect of realistic charge distributions in the system and electron–electron correlation. We demonstrate the method on the jellium–C 3 –jellium system. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003" @default.
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• W2112401634 date "2002-12-18" @default.
• W2112401634 modified "2023-09-30" @default.
• W2112401634 title "Ab initio electrical conductance of a molecular wire" @default.
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• W2112401634 doi "https://doi.org/10.1002/qua.10449" @default.
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