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Title: An approximate framework for quantum transport calculation with model order reduction

A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of a new formulation, called the X-formulation, for single-energy density calculation based on the solution of sparse linear systems, and a projection-based nonlinear model order reduction (MOR) approach to address the large number of energy points required for large applied biases. The advantages of the new methods are confirmed by numerical experiments.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [1] ;  [2]
  1. Department of Electrical and Electronic Engineering, The University of Hong Kong (Hong Kong)
  2. Department of Chemistry, The University of Hong Kong (Hong Kong)
  3. Beijing Computational Science Research Center (China)
Publication Date:
OSTI Identifier:
22465614
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 286; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; CHARGE DENSITY; ENERGY DENSITY; GREEN FUNCTION; MATHEMATICAL SOLUTIONS; NONLINEAR PROBLEMS; QUANTUM MECHANICS; TRANSPORT THEORY