NDLI: Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals

Content Provider	EDP Sciences
Author	Robert van Meer Oleg V. Gritsenko
Abstract	Bond-breaking excitations ω_{α_{are the problematic case of adiabatic time-dependent density functional theory (TDDFT). The calculated ω_{α_{erroneously vanishes with the bond elongation, since the Hartree-exchange-correlation kernel and the corresponding response coupling matrix K of standard approximations lack the characteristic divergence in the dissociation limit. In this paper an approximation for K is proposed constructed from the highest-level functionals, in which both occupied and virtual Kohn-Sham orbitals participate with the weights w_{p_{. The latter provide the correct divergence of K in the limit of dissociating two-electron bond. The present K brings a decisive contribution to the energy of the in the prototype H_{2_{molecule calculated for various H-H separations. At shorter separations it improves ω_{α_{compared to the zero-order TDDFT estimate, while at the largest separation it reproduces near-saturation of the reference excitation energy.}}}}}}}}}}
Starting Page	122
File Format	HTM / HTML
ISSN	14346028
e-ISSN	14346036
Issue Number	6
Journal	The European Physical Journal B
Volume Number	91
DOI	10.1140/epjb/e2018-90088-6
Alternate Webpage(s)	https://articles/epjb/abs/2018/06/b180088/b180088.html
Language	English
Publisher	EDP Sciences, Società Italiana di Fisica, Springer-Verlag
Publisher Date	2018-06-01
Access Restriction	Open
Rights Holder	© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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