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 | |
| State | Published - Apr 15 2005 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
Fingerprint Dive into the research topics of 'Density functional theory of the electrical conductivity of molecular devices'. Together they form a unique fingerprint.
Cite this
Burke, K., Car, R., & Gebauer, R. (2005). Density functional theory of the electrical conductivity of molecular devices. Physical review letters, 94(14), [146803]. https://doi.org/10.1103/PhysRevLett.94.146803