The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory

Exact conditions have long been used to guide the construction of density functional approximations. However, hundreds of empirical-based approximations tailored for chemistry are in use, of which many neglect these conditions in their design. We analyze well-known conditions and revive several obsc...

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Veröffentlicht in:	The Journal of chemical physics 2023-12, Vol.159 (21)
Hauptverfasser:	Pederson, Ryan, Burke, Kieron
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Density functional theory Empirical analysis Physics Search algorithms
Online-Zugang:	Volltext
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