Time-dependent density-functional theory for open systems

2007/02/27 by Xiao Zheng, Fan Wang, Chi Yung Yam +2 · 6 citations
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies #quant-ph

paper · pdf · doi:10.1103/physrevb.75.195127

16 pages, 12 figures

arxiv created 2007/02/27 · openalex publication_date 2007/05/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

With our proof of the holographic electron density theorem for time-dependent systems, a first-principles method for any open electronic system is established. 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 dissipative interactions, 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.

Citations

• Time-dependent transport in interacting and non-interacting mesoscopic systems
• Frozen density functional approach for ab initio calculations of solvated molecules
• Electrical resistance of disordered one-dimensional lattices
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
• Light-field control of real and virtual charge carriers
• The role of interparticle interaction and environmental coupling in a two-particle open quantum system
• Transient dynamics of molecular devices under a steplike pulse bias
• Real-time dynamics of spin-dependent transport through a double-quantum-dot Aharonov-Bohm interferometer with spin-orbit interaction
• First-principles investigation of transient current in molecular devices by using complex absorbing potentials