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Title: Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport

Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann equation of one-electron density matrix. The resulting method is applicable for both tight-binding and first-principles models and is used to simulate the transient currents through graphene nanoribbons and a benzene molecule sandwiched between two carbon-atom chains.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Chemistry, The University of Hong Kong, Pokfulam (Hong Kong)
  2. Department of Physics, Shanghai University of Electric Power, Shanghai (China)
  3. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei (China)
Publication Date:
OSTI Identifier:
22310739
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BENZENE; ELECTRON DENSITY; GRAPHENE; MOLECULES; NANOSTRUCTURES; SELF-ENERGY; TIME DEPENDENCE