Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional

Two methods to calculate negative electron affinities systematically from ground-state density functional methods are presented. One makes use of the lowest unoccupied molecular orbital energy shift provided by approximate inclusion of derivative discontinuity in the nearly correct asymptotic potent...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (7), p.1334-1342
Hauptverfasser:	Carmona-Espíndola, Javier, Gázquez, José L, Vela, Alberto, Trickey, S. B
Format:	Artikel
Sprache:	eng
Schlagworte:	phonons, charge transport, magnetism and spin physics, quantum information science, materials and chemistry by design, mesostructured materials, synthesis (novel materials)
Online-Zugang:	Volltext
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