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Constant Temperature from Phase Space View of Ensembles of Excited States

Constant Temperature from Phase Space View of Ensembles of Excited States
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摘要 Several decades ago Ghosh,Berkowitz and Parr^1 rewrote the ground-state density functional theory(DFT)into a local thermodynamics.They obtained a phase–space Several decades ago Ghosh, Berkowitz and Parr 1 rewrote the ground-state density functional theory (DFT) into a local thermodynamics. They obtained a phase-space distribution function by maximizing the phase-space Shannon information entropy with fixed density and local kinetic energy density (of the DFT). A local Maxwell-Boltzmann distribution function was resulted. They introduced the concept of local temperature. Though, there is only an analogy between the thermodynamics and the density functional theory of a single atom or molecule, it is still amazing that these systems can be considered as an "ideal gas". Even the fundamental equations 2 can be derived and the time-dependent density functional theory can be formalized as a thermodynamics with balance equations 3 for the energy and entropy.
作者 LIU Shubin
出处 《物理化学学报》 SCIE CAS CSCD 北大核心 2018年第5期455-455,共1页 Acta Physico-Chimica Sinica
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