From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

Accurately describing excited states within Kohn–Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for excited states owing, in part, to the absence of a...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-03, Vol.17 (3), p.1390-1407
Hauptverfasser:	Kraisler, Eli, Hodgson, M. J. P, Gross, E. K. U
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Charge transfer Density functional theory Electron energy Exchanging Excitation Quantum Electronic Structure Subsystems
Online-Zugang:	Volltext
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