基于复吸收势的洛伦兹拟合方案与时域量子输运

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

作者信息

Xie Hang, Kwok Yanho, Jiang Feng, Zheng Xiao, Chen GuanHua

机构信息

Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong.

Department of Physics, Shanghai University of Electric Power, Shanghai, China.

出版信息

J Chem Phys. 2014 Oct 28;141(16):164122. doi: 10.1063/1.4898729.

DOI:10.1063/1.4898729

PMID:25362287

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.

摘要

基于复吸收势（CAP）方法，开发了一种用于表示自能的洛伦兹展开方案。采用基于CAP的自能洛伦兹展开来有效求解单电子密度矩阵的刘维尔 - 冯·诺依曼方程。所得方法适用于紧束缚模型和第一性原理模型，并用于模拟通过石墨烯纳米带以及夹在两条碳原子链之间的苯分子的瞬态电流。