dorsal/arxiv
View SchemaFirst-Principles Method for Open Electronic Systems
| Authors | Xiao Zheng, GuanHua Chen |
|---|---|
| Categories | |
| ArXiv ID | physics/0502021 |
| URL | https://arxiv.org/abs/physics/0502021 |
Abstract
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT formulation depends in principle only on the electron density of the reduced system. Based on the nonequilibrium Green's function technique, it is expressed in the form of the equation of motion for the reduced single-electron density matrix, and this provides thus an efficient numerical approach to calculate the dynamic properties of open electronic systems. In the steady-state limit, the conventional first-principles nonequilibrium Green's function formulation for the current is recovered.
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"abstract": "We prove the existence of the exact density-functional theory formalism for\nopen electronic systems, and develop subsequently an exact time-dependent\ndensity-functional theory (TDDFT) formulation for the dynamic response. The\nTDDFT formulation depends in principle only on the electron density of the\nreduced system. Based on the nonequilibrium Green\u0027s function technique, it is\nexpressed in the form of the equation of motion for the reduced single-electron\ndensity matrix, and this provides thus an efficient numerical approach to\ncalculate the dynamic properties of open electronic systems. In the\nsteady-state limit, the conventional first-principles nonequilibrium Green\u0027s\nfunction formulation for the current is recovered.",
"arxiv_id": "physics/0502021",
"authors": [
"Xiao Zheng",
"GuanHua Chen"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"title": "First-Principles Method for Open Electronic Systems",
"url": "https://arxiv.org/abs/physics/0502021"
},
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