Complex non-Hermitian Potentials and Real-Time Time-Dependent Density Functional Theory: A Master Equation Approach
Year: 2015
Type: preprint
Abstract: The simulation of quantum transport in a realistic, many-particle system is a nontrivial problem with no quantitatively satisfactory solution. While real-time propagation has the potential to overcome the shortcomings of conventional transport methods, this approach is prone to finite size effects that are associated with modeling an open system on a closed spatial domain. Using a master equation framework, we exploit an equivalence between the superoperators coupling an open system to external particle reservoirs and non-Hermitian terms defined at the periphery of a quantum device. By taking the mean-field limit, the equation of motion for the single-particle reduced density matrix becomes equivalent to real-time time-dependent density functional theory in the presence of imaginary source and sink potentials. This method may be used to converge nonequilibrium steady states for a many-body quantum system using a previously reported constraint algorithm.
Source: arXiv (Cornell University)
Institution: George Washington University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2269483860