Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem

被引:17
作者
Zheng, Xiao [1 ]
Yam, ChiYung [2 ]
Wang, Fan [3 ]
Chen, GuanHua [2 ]
机构
[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
[2] Univ Hong Kong, Dept Chem, Ctr Theoret & Computat Phys, Hong Kong, Hong Kong, Peoples R China
[3] Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China
关键词
QUANTUM SIMILARITY MEASURES; FORMALISM; TRANSPORT; EQUATIONS; DEVICES; KOHN;
D O I
10.1039/c1cp20777f
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
We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.
引用
收藏
页码:14358 / 14364
页数:7
相关论文
共 46 条
[1]   Ultrafast electron transfer at the molecule-semiconductor nanoparticle interface [J].
Anderson, NA ;
Lian, TQ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2005, 56 :491-519
[2]  
[Anonymous], 2002, PRIMER REAL ANAL FUN
[3]   Density-functional method for nonequilibrium electron transport -: art. no. 165401 [J].
Brandbyge, M ;
Mozos, JL ;
Ordejón, P ;
Taylor, J ;
Stokbro, K .
PHYSICAL REVIEW B, 2002, 65 (16) :1654011-16540117
[4]   Density functional theory of the electrical conductivity of molecular devices [J].
Burke, K ;
Car, R ;
Gebauer, R .
PHYSICAL REVIEW LETTERS, 2005, 94 (14)
[5]   Communications on Quantum Similarity (2): A Geometric Discussion on Holographic Electron Density Theorem and Confined Quantum Similarity Measures [J].
Carbo-Dorca, R. ;
Besalu, E. .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (13) :2452-2462
[6]  
Casida M., 1995, RECENT ADV DENSITY F RECENT ADV DENSITY F, DOI [10.1142/9789812830586, DOI 10.1142/9789812830586]
[7]  
Chen GH, 2006, LECT SER COMPUTER CO, V7A-B, P803
[8]   Quantum transport from the perspective of quantum open systems [J].
Cui, Ping ;
Li, Xin-Qi ;
Shao, Jiushu ;
Yan, YiJing .
PHYSICS LETTERS A, 2006, 357 (06) :449-453
[9]   Mechanism of the Stoddart-Heath bistable rotaxane molecular switch [J].
Deng, WQ ;
Muller, RP ;
Goddard, WA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (42) :13562-13563
[10]   Stochastic time-dependent current-density-functional theory [J].
Di Ventra, Massimiliano ;
D'Agosta, Roberto .
PHYSICAL REVIEW LETTERS, 2007, 98 (22)