Assessment of density-functional tight-binding ionization potentials and electron affinities of molecules of interest for organic solar cells against first-principles GW calculations

This article belongs to the Special Issue 50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory.

Detalhes bibliográficos
Autores:	Darghouth, Ala Aldin M. H. M., Casida, Mark E., Taouali, Walid, Alimi, Kamel, Ljungberg, Mathias P., Koval, Peter, Sánchez-Portal, Daniel, Foerster, D.
Tipo de documento:	artigo
Estado:	Versão publicada
Data de publicação:	2015
País:	España
Recursos:	Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:	DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:	oai:digital.csic.es:10261/244316
Acesso em linha:	http://hdl.handle.net/10261/244316
Access Level:	Acceso aberto
Palavra-chave:	Organic solar cells GW Ionization potentials Green’s functions Electron affinities Density-functional tight-binding (DFTB) Density-functional theory (DFT)

Descrição
Resumo:	This article belongs to the Special Issue 50th Anniversary of the Kohn-Sham Theory—Advances in Density Functional Theory.