Time-dependent density functional theory for quantum transport

doi:10.1007/s11467-013-0361-5

Front. Phys.

2014, Vol. 9

Issue (6) : 698-710 https://doi.org/10.1007/s11467-013-0361-5

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Time-dependent density functional theory for quantum transport

Yanho Kwok,Yu Zhang,GuanHua Chen(

)

Department of Chemistry, The University of Hong Kong, Hong Kong, China

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Abstract

The rapid miniaturization of electronic devices motivates research interests in quantum transport. Recently time-dependent quantum transport has become an important research topic. Here we review recent progresses in the development of time-dependent density-functional theory for quantum transport including the theoretical foundation and numerical algorithms. In particular, the reducedsingle electron density matrix based hierarchical equation of motion, which can be derived from Liouville–von Neumann equation, is reviewed in details. The numerical implementation is discussed and simulation results of realistic devices will be given.

Keywords tim-dependent density functional theory (TDDFT) quantum transport nonequilibrium Green’s function

Corresponding Author(s): GuanHua Chen

Issue Date: 24 December 2014

Cite this article:

Yanho Kwok,Yu Zhang,GuanHua Chen. Time-dependent density functional theory for quantum transport[J]. Front. Phys. , 2014, 9(6): 698-710.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-013-0361-5
https://academic.hep.com.cn/fop/EN/Y2014/V9/I6/698

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