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Chapter and Conference Paper
Functional Derivatives and Differentiability in Density-Functional Theory
Based on Lindgren and Salomonson’s analysis on Fréchet differentiability [Phys Rev A 67:056501 (2003)], we showed a specific variational path along which the Fréchet derivative of the Levy-Lieb functional does...
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Chapter and Conference Paper
Effective Bond-Strength Indicators
To save time and computer resources, we made an attempt to design reasonable yet simple s to identify weak chemical bonds, instead of performing numerous, tedious calculations of individual bond dissociation ...