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Bulletin of the American Physical Society

Open Quantum Transport and Non-Hermitian Real-Time Time-Dependent Density Functional Theory

Justin E. Elenewski, Yanxiang Zhao, Hanning Chen

Published Mar 16, 2016• 0 citations
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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.
The accurate simulation of real--time quantum transport is notoriously difficult, requiring a consistent scheme to treat incoming and outgoing fluxes at the boundary of an open system. We demonstrate a method to converge non--equilibrium steady states using non--Hermitian source and sink potentials alongside the application of dynamic density constraints during wavefunction propagation. This scheme adds negligible cost to existing computational methods while exhibiting exceptional stability and numerical accuracy.