Numerically exact, time-dependent study of correlated electron transport in model molecular junctions

被引：56
|
作者：
Wang, Haobin [1 ,2 ]
Thoss, Michael [3 ,4 ]
机构：
[1] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
[2] New Mexico State Univ, Dept Chem & Biochem, Las Cruces, NM 88003 USA
[3] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany
[4] Univ Erlangen Nurnberg, Interdisciplinary Ctr Mol Mat, D-91058 Erlangen, Germany
来源：
JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 13期
基金：
美国国家科学基金会;
关键词：
NEGATIVE DIFFERENTIAL RESISTANCE; SINGLE-MOLECULE; 1ST-PRINCIPLES DESCRIPTION; COULOMB-BLOCKADE; COMPLEX-SYSTEMS; HYBRID APPROACH; CONDUCTANCE; OSCILLATIONS; DYNAMICS; SIMULATION;
D O I：
10.1063/1.4798404
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work, we consider models which include both electron-electron and electronic-vibrational interaction. The results show the influence of the interactions on the transient and the stationary electrical current. The underlying physical mechanisms are analyzed in conjunction with the nonequilibrium electronic population of the molecular bridge. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798404]
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页数：11
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