An approximate framework for quantum transport calculation with model order reduction

Journal Article · Wed Apr 01 00:00:00 EDT 2015 · Journal of Computational Physics

DOI:https://doi.org/10.1016/J.JCP.2015.01.032· OSTI ID:22465614

Chen, Quan ^[1]; Li, Jun ^[2]; Yam, Chiyung ^[3]; Zhang, Yu ^[2]; Wong, Ngai ^[1]; Chen, Guanhua ^[2]

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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)

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.

• OSTI ID: 22465614
• Journal Information: Journal of Computational Physics, Vol. 286; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
CHARGE DENSITY
ENERGY DENSITY
GREEN FUNCTION
MATHEMATICAL SOLUTIONS
NONLINEAR PROBLEMS
QUANTUM MECHANICS
TRANSPORT THEORY