Energy vs. density on paths toward more exact density functionals

Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness an...

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Veröffentlicht in:	arXiv.org 2017-11
1. Verfasser:	Kepp, Kasper Planeta
Format:	Artikel
Sprache:	eng
Schlagworte:	Bond energy Cations Density functional theory Diatomic molecules Ionization Normality Organic chemistry
Online-Zugang:	Volltext
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