Time-dependent density-functional theory for open electronic systems

查看全文 作　　者：ZHENG [1]Xiao;WANG [2]RuLin

机构地区：[1]Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China;[2]Department of Physics, University of Science and Technology of China

出　　处：《Science China Chemistry》索引2014年第57卷第1期,共10页

基　　金：supported by the National Natural Science Foundation of China(21103157,21233007,and 21322305);the Fundamental Research Funds for Central Universities(2340000034 and 2340000025);the Strategic Priority Research Program(B)of the CAS(XDB01020000) 摘　　要：Time-dependent density-functional theory(TDDFT)has been successfully applied to predict excited-state properties of isolated and periodic systems.However,it cannot address a system coupled to an environment or whose number of electrons is not conserved.To tackle these problems,TDDFT needs to be extended to accommodate open systems.This paper provides a comprehensive account of the recent developments of TDDFT for open systems(TDDFT-OS),including both theoretical and practical aspects.The practicality and accuracy of a latest TDDFT-OS method is demonstrated with two numerical examples:the time-dependent electron transport through a series of quasi-one-dimensional atomic chains,and the real-time electronic dynamics on a two-dimensional graphene surface.The advancement of TDDFT-OS may lead to promising applications in various fields of chemistry,including energy conversion and heterogeneous catalysis. 关键词：TIME-DEPENDENT DENSITY FUNCTIONAL theory,real-time electronic dynamics,hierarchical EQUATIONS of MOTION

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Time-dependent density-functional theory for open electronic systems

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