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Dual current anomalies and quantum transport within extended reservoir simulations
- Source :
- Physical Review B (2021) 104, 165131
- Publication Year :
- 2021
-
Abstract
- Quantum transport simulations are rapidly evolving and now encompass well-controlled tensor network techniques for many-body limits. One powerful approach combines matrix product states with extended reservoirs. In this method, continuous reservoirs are represented by explicit, discretized counterparts and a chemical potential or temperature drop is maintained by external relaxation. Currents are strongly influenced by relaxation when it is very weak or strong, resulting in a simulation analog of Kramers' turnover for solution-phase chemical reactions. At intermediate relaxation, the intrinsic conductance, that given by the Landauer or Meir-Wingreen expressions, moderates the current. We demonstrate that strong impurity scattering (i.e., a small steady-state current) reveals anomalous transport regimes within this methodology at weak-to-moderate and moderate-to-strong relaxation. The former is due to virtual transitions and the latter to unphysical broadening of the populated density of states. Thus, the turnover analog has $five$ standard transport regimes, further constraining the parameters that lead to recovery of the intrinsic conductance. In the worst case, the common strategy of choosing a relaxation strength proportional to the reservoir level spacing can prevent convergence to the continuum limit. This advocates a simulation strategy where one utilizes the current versus relaxation turnover profiles to identify simulation parameters that most efficiently reproduce the intrinsic physical behavior.<br />Comment: 16 pages, 5 figures
Details
- Database :
- arXiv
- Journal :
- Physical Review B (2021) 104, 165131
- Publication Type :
- Report
- Accession number :
- edsarx.2103.09249
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.104.165131