TY - JOUR
T1 - Density functional theory of the electrical conductivity of molecular devices
AU - Burke, Kieron
AU - Car, Roberto
AU - Gebauer, Ralph
PY - 2005/4/15
Y1 - 2005/4/15
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevLett.94.146803
DO - 10.1103/PhysRevLett.94.146803
M3 - Article
C2 - 15904091
AN - SCOPUS:18144410238
VL - 94
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 14
M1 - 146803
ER -