期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 91, 期 3, 页码 524-532出版社
WILEY
DOI: 10.1002/qua.10449
关键词
alternating current; conductance; direct current; jellium model; molecular wire
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. (C) 2002 Wiley Periodicals, Inc.
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