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arXiv · 1409.4856

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

Hang Xie·Yanho Kwok·Feng Jiang·Xiao Zheng·GuanHua Chen
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Abstract

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.

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Hang Xie, Yanho Kwok, Feng Jiang, Xiao Zheng, GuanHua Chen. 2014-09-17. Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport. https://doi.org/10.1063/1.4898729

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