Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Density functional theory is widely used throughout the chemical sciences, but suffers from over-emphasis on charge delocalisation. Here, the authors experimentally probe the energies of two states of a diamine cation and show how a self-interaction correction allows for the accurate prediction of b...

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Autores principales:	Xinxin Cheng, Yao Zhang, Elvar Jónsson, Hannes Jónsson, Peter M. Weber
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2016
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/7b93f08d581a498c820c5b6a4a7edb4a
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spelling	oai:doaj.org-article:7b93f08d581a498c820c5b6a4a7edb4a2021-12-02T14:38:34ZCharge localization in a diamine cation provides a test of energy functionals and self-interaction correction10.1038/ncomms110132041-1723https://doaj.org/article/7b93f08d581a498c820c5b6a4a7edb4a2016-03-01T00:00:00Zhttps://doi.org/10.1038/ncomms11013https://doaj.org/toc/2041-1723Density functional theory is widely used throughout the chemical sciences, but suffers from over-emphasis on charge delocalisation. Here, the authors experimentally probe the energies of two states of a diamine cation and show how a self-interaction correction allows for the accurate prediction of both states.Xinxin ChengYao ZhangElvar JónssonHannes JónssonPeter M. WeberNature PortfolioarticleScienceQENNature Communications, Vol 7, Iss 1, Pp 1-6 (2016)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Xinxin Cheng Yao Zhang Elvar Jónsson Hannes Jónsson Peter M. Weber Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
description	Density functional theory is widely used throughout the chemical sciences, but suffers from over-emphasis on charge delocalisation. Here, the authors experimentally probe the energies of two states of a diamine cation and show how a self-interaction correction allows for the accurate prediction of both states.
format	article
author	Xinxin Cheng Yao Zhang Elvar Jónsson Hannes Jónsson Peter M. Weber
author_facet	Xinxin Cheng Yao Zhang Elvar Jónsson Hannes Jónsson Peter M. Weber
author_sort	Xinxin Cheng
title	Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
title_short	Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
title_full	Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
title_fullStr	Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
title_full_unstemmed	Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
title_sort	charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
publisher	Nature Portfolio
publishDate	2016
url	https://doaj.org/article/7b93f08d581a498c820c5b6a4a7edb4a
work_keys_str_mv	AT xinxincheng chargelocalizationinadiaminecationprovidesatestofenergyfunctionalsandselfinteractioncorrection AT yaozhang chargelocalizationinadiaminecationprovidesatestofenergyfunctionalsandselfinteractioncorrection AT elvarjonsson chargelocalizationinadiaminecationprovidesatestofenergyfunctionalsandselfinteractioncorrection AT hannesjonsson chargelocalizationinadiaminecationprovidesatestofenergyfunctionalsandselfinteractioncorrection AT petermweber chargelocalizationinadiaminecationprovidesatestofenergyfunctionalsandselfinteractioncorrection
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Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

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