Reduced-Order Modeling Approach for Electron Transport in Molecular Junctions

Weiqi Chu, Weiqi Chu, Xiantao Li

Research output: Contribution to journalArticlepeer-review

Abstract

To describe nonequilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the density-matrix, the reduced-order technique yields a finite system with open boundary conditions. We show that with appropriate choices of subspaces, the reduced model can be obtained systematically from the Petrov-Galerkin projection. The self-energy associated with the bath emerges naturally. The results from the numerical experiments indicate that the reduced models are able to capture both the transient and steady states.

Original languageEnglish (US)
Pages (from-to)3746-3756
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume16
Issue number6
DOIs
StatePublished - Jun 9 2020

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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