dorsal/arxiv
View SchemaTime-dependent density-functional theory for open systems
| Authors | Xiao Zheng, Fan Wang, Chi Yung Yam, Yan Mo, GuanHua Chen |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0702249 |
| URL | https://arxiv.org/abs/quant-ph/0702249 |
| DOI | 10.1103/PhysRevB.75.195127 |
Abstract
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced single-electron density matrix of the reduced system. Two approximate schemes are proposed for the self-energy density functionals, the complete second order approximation and the wide-band limit approximation. A numerical method based on the wide-band limit approximation is subsequently developed and implemented to simulate the steady and transient current through various realistic molecular devices. Simulation results are presented and discussed.
{
"annotation_id": "0f7b758b-9457-4045-86b4-ea2f9e85ffc4",
"date_created": "2026-03-02T18:02:33.708000Z",
"date_modified": "2026-03-02T18:02:33.708000Z",
"file_hash": "1cf22eedc24fdb8b477ae29255ab4055e84a6850faa719966a47780bde02f261",
"private": false,
"record": {
"abstract": "By introducing the self-energy density functionals for the dissipative\ninteractions between the reduced system and its environment, we develop a\ntime-dependent density-functional theory formalism based on an equation of\nmotion for the Kohn-Sham reduced single-electron density matrix of the reduced\nsystem. Two approximate schemes are proposed for the self-energy density\nfunctionals, the complete second order approximation and the wide-band limit\napproximation. A numerical method based on the wide-band limit approximation is\nsubsequently developed and implemented to simulate the steady and transient\ncurrent through various realistic molecular devices. Simulation results are\npresented and discussed.",
"arxiv_id": "quant-ph/0702249",
"authors": [
"Xiao Zheng",
"Fan Wang",
"Chi Yung Yam",
"Yan Mo",
"GuanHua Chen"
],
"categories": [
"quant-ph"
],
"doi": "10.1103/PhysRevB.75.195127",
"title": "Time-dependent density-functional theory for open systems",
"url": "https://arxiv.org/abs/quant-ph/0702249"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "efcae3a8-3bc4-42e6-a721-b056f113783a",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}