4.6 Article

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

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 32, Pages 14358-14364

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp20777f

Keywords

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Funding

  1. Hong Kong University Grant Council [AoE/P-04/08]
  2. Hong Kong Research Grant Council [HKU700909P, HKUST9/CRF/08, HKU700808P, HKU701307P]
  3. University of Hong Kong [2010-11159085, 201010159001]
  4. University of Science and Technology of China (USTC)

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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.

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