dorsal/arxiv
View SchemaA First-Principles Method for Open Electronic Systems
| Authors | Xiao Zheng, Fan Wang, GuanHua Chen |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0606169 |
| URL | https://arxiv.org/abs/quant-ph/0606169 |
Abstract
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system. By introducing a new density functional for dissipative interactions between the reduced system and its environment, we subsequently develop a time-dependent density-functional theory which depends in principle only on the electron density of the reduced system. In the steady-state limit, the conventional first-principles nonequilibrium Green's function formulation for the current is recovered. A practical scheme is proposed for the new density functional: the wide-band limit approximation, which is applied to simulate the transient current through a model molecular device.
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"date_created": "2026-03-02T18:02:27.167000Z",
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"abstract": "We prove that the electron density function of a real physical system can be\nuniquely determined by its values on any finite subsystem. This establishes the\nexistence of a rigorous density-functional theory for any open electronic\nsystem. By introducing a new density functional for dissipative interactions\nbetween the reduced system and its environment, we subsequently develop a\ntime-dependent density-functional theory which depends in principle only on the\nelectron density of the reduced system. In the steady-state limit, the\nconventional first-principles nonequilibrium Green\u0027s function formulation for\nthe current is recovered. A practical scheme is proposed for the new density\nfunctional: the wide-band limit approximation, which is applied to simulate the\ntransient current through a model molecular device.",
"arxiv_id": "quant-ph/0606169",
"authors": [
"Xiao Zheng",
"Fan Wang",
"GuanHua Chen"
],
"categories": [
"quant-ph"
],
"title": "A First-Principles Method for Open Electronic Systems",
"url": "https://arxiv.org/abs/quant-ph/0606169"
},
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"source": {
"execution_id": "65cb32a5-c62b-449d-9dd2-02fb5b2fcde7",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
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