Ab initio electrical conductance of a molecular wire

Roi Baer*, Daniel Neuhauser

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

52 Scopus citations

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-C3-jellium system.

Original languageAmerican English
Pages (from-to)524-532
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume91
Issue number3 SPEC
DOIs
StatePublished - 20 Jan 2003

Keywords

  • Alternating current
  • Conductance
  • Direct current
  • Jellium model
  • Molecular wire

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