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

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.

This paper is about a methodology development on the time dependent quantum transport theory. It has 22 pages and 6 figures

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• Multi-scale approach to first-principles electron transport beyond 100 nm
• Large-scale tight-binding simulations of quantum transport in ballistic graphene
• Absorbing boundary conditions for the time-dependent Schrödinger-type equations in ${\mathbb{R}}^3$
• Zero-bias current induced by periodic drive of any shape
• Steady and dynamic magnetic phase transitions in interacting quantum dots arrays coupled with leads
• A Projection-based Reduced-order Method for Electron Transport Problems with Long-range Interactions
• Quantum transport in nitrogen-doped nanoporous graphenes
• Charge Separation and Dissipation in Molecular Wires under a Light Radiation