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
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