A First-Principles Method for Open Electronic Systems

2006/06/20 by Xiao Zheng, Fan Wang, Zheng, Xiao +2
Chemistry · Engineering · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Molecular Junctions and Nanostructures #Quantum Physics (quant-ph)

paper · pdf · doi:10.48550/arxiv.quant-ph/0606169

openalex publication_date 2006/06/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

Related

• First-Principles Method for Open Electronic Systems
• Existence of A Rigorous Density-Functional Theory for Open Electronic Systems
• Density functional theory of dissipative systems
• Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time Dependent Density Functional Theory
• Description of electron transport dynamics in molecular devices: A time-dependent density functional theoretical approach in momentum space makes it simple