Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 16, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4898729
Keywords
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Funding
- Hong Kong Research Grant Council [HKU 700912P, HKU 700711P, HKU700909P, HKUST9/CRF/11G]
- AoE [AOE/P-04/08]
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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. (c) 2014 AIP Publishing LLC.
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