Generalized Gradient Approximations of the Noninteracting Kinetic Energy from the Semiclassical Atom Theory: Rationalization of the Accuracy of the Frozen Density Embedding Theory for Nonbonded Interactions

We present a new class of noninteracting kinetic energy (KE) functionals, derived from the semiclassical-atom theory. These functionals are constructed using the link between exchange and kinetic energies and employ a generalized gradient approximation (GGA) for the enhancement factor, namely, the P...

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Veröffentlicht in:	Journal of chemical theory and computation 2011-08, Vol.7 (8), p.2439-2451
Hauptverfasser:	Laricchia, S, Fabiano, E, Constantin, L. A, Della Sala, F
Format:	Artikel
Sprache:	eng
Schlagworte:	Quantum Electronic Structure
Online-Zugang:	Volltext
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