Density functional theory of the electrical conductivity of molecular devices

Kieron Burke; Roberto Car; Ralph Gebauer

doi:10.1103/PhysRevLett.94.146803

Density functional theory of the electrical conductivity of molecular devices

Kieron Burke, Roberto Car, Ralph Gebauer

Research output: Contribution to journal › Article › peer-review

122 Scopus citations

Abstract

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is shown to match the adiabatic conductivity, thereby recovering the Landauer result.

Original language	English (US)
Article number	146803
Journal	Physical review letters
Volume	94
Issue number	14
DOIs	https://doi.org/10.1103/PhysRevLett.94.146803
State	Published - Apr 15 2005

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1103/PhysRevLett.94.146803

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abstract = "Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is shown to match the adiabatic conductivity, thereby recovering the Landauer result.",

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