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基于含时变形泛函理论的含时电流密度泛函理论:时域中的约束搜索公式化表述

Time-dependent current density functional theory via time-dependent deformation functional theory: a constrained search formulation in the time domain.

作者信息

Tokatly I V

机构信息

European Theoretical Spectroscopy Facility (ETSF), Departamento de Fisica de Materiales, CFM-CSIC, Universidad del Pais Vasco UPV/EHU, San Sebastian, Spain.

出版信息

Phys Chem Chem Phys. 2009 Jun 14;11(22):4621-30. doi: 10.1039/b903666k. Epub 2009 Apr 20.

Abstract

The logical structure and basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It is shown that the formalism of TDDefFT allows to avoid a traditional external potential-to-density/current mapping. Instead the theory is formulated in a form similar to the constrained search procedure in the ground state DFT. Within this formulation of TDCDFT all basic functionals appear from the solution of a constrained universal many-body problem in a comoving reference frame, which is equivalent to finding a conditional extremum of a certain universal action functional. As a result the physical origin of the universal functionals entering the theory, as well as their proper causal structure become obvious. In particular, this leaves no room for any doubt concerning the predictive power of the theory.

摘要

从最近提出的含时变形泛函理论(TDDefFT)的角度,对含时电流密度泛函理论(TDCDFT)的逻辑结构和基本定理进行了分析和重新审视。结果表明,TDDefFT的形式体系能够避免传统的外势到密度/电流的映射。相反,该理论是以类似于基态密度泛函理论中约束搜索过程的形式来表述的。在这种TDCDFT的表述中,所有基本泛函都源自共动参考系中一个约束普遍多体问题的解,这等同于找到某个普遍作用泛函的条件极值。因此,进入该理论的普遍泛函的物理起源及其恰当的因果结构变得清晰明了。特别是,这使得该理论的预测能力不存在任何疑问。

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