Phase Space View of Ensembles of Excited States
NAGY (A)gnes
【期刊名称】《物理化学学报》 【年(卷),期】2018(034)005
【摘要】The density functional theory and its extension to ensembles of excited states can be formalized as thermodynamics.However,these theories are not unique because one of their key quantities,the kinetic energy density,can be defined in several ways.Usually,the everywhere positive gradient form is applied;however,other forms are also acceptable,provided they integrate to the true kinetic energy.Recently,a kinetic energy density of the ground-state theory maximizing the information entropy has been proposed.Here,ensemble kinetic energy density,leading to extremum information entropy,is derived via constrained search.The corresponding ensemble temperature is found to be constant.
【总页数】5页(492-496) 【关键词】
【作者】NAGY (A)gnes 【作者单位】 【正文语种】英文 【中图分类】 【相关文献】
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Phase Space View of Ensembles of Excited States
