Document Details

Document Type : Article In Journal 
Document Title :
Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters
Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters
 
Document Language : English 
Abstract : We investigate the parameter dependence of the error of the hybrid of the revised Tao-Perdew-Staroverov-Scuseria (revTPSSh) density functional for the exchange-correlation energy within popular molecular test sets. In particular, we allow for satisfaction of a possibly tighter Lieb-Oxford lower bound on the exchange-correlation energy. We are able to improve over the original revTPSSh on average, but in total the variation of the performance of revTPSSh seems to be low when its parameters are changed. We recommend to continue using the original revTPSSh variant rather than our fitted versions, because we expect a broader applicability from the original parameter set. (C) 2012 American Institute of Physics 
ISSN : 0021-9606 
Journal Name : JOURNAL OF CHEMICAL PHYSICS 
Volume : 137 
Issue Number : 22 
Publishing Year : 1433 AH
2012 AD 
Article Type : Article 
Added Date : Sunday, July 9, 2017 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
R HaunschildHaunschild, R Researcher  
J PerdewPerdew, J Researcher  
G ScuseriaScuseria, G Researcher  

Files

File NameTypeDescription
 42047.pdf pdf 

Back To Researches Page