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A new family of hybrid density functionals

A new family of (range-separated) hybrid functionals is presented that corrects several of the shortcomings of the recently reported SSB-D functional. The new functionals include Grimme’s D3 dispersion energy, contain a reduced number of parameters which have been optimized against a number of different interaction types. When comparing the new functionals with over thirty other density functionals, the new hybrid functional S12h and its range-separated analogue CAM-S12h are found to be the best performing ones for the different interaction types. The performance for spin states is poor for the hybrid functionals, but very well for the GGA counterpart S12g

The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU) and the DIUE of the Generalitat de Catalunya (project number 2009SGR528, and Xarxa de Referencia en Quimica Teorica i Computacional). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003

Elsevier

Manager: Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Swart, Marcel
Date: 2013
Abstract: A new family of (range-separated) hybrid functionals is presented that corrects several of the shortcomings of the recently reported SSB-D functional. The new functionals include Grimme’s D3 dispersion energy, contain a reduced number of parameters which have been optimized against a number of different interaction types. When comparing the new functionals with over thirty other density functionals, the new hybrid functional S12h and its range-separated analogue CAM-S12h are found to be the best performing ones for the different interaction types. The performance for spin states is poor for the hybrid functionals, but very well for the GGA counterpart S12g
The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU) and the DIUE of the Generalitat de Catalunya (project number 2009SGR528, and Xarxa de Referencia en Quimica Teorica i Computacional). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003
Format: application/pdf
Document access: http://hdl.handle.net/10256/11441
Language: eng
Publisher: Elsevier
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2013.06.045
info:eu-repo/semantics/altIdentifier/issn/0009-2614
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
AGAUR/2009-2014/2009 SGR-528
Rights: Tots els drets reservats
Subject: Funcional de densitat, Teoria del
Density functionals
Title: A new family of hybrid density functionals
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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