Document Details

Document Type : Article In Journal 
Document Title :
Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation
Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation
 
Subject : Chemistry 
Document Language : English 
Abstract : We build on methods combining a short-range density functional approximation with a long-range random phase approximation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)10.1063/1. 3090814] or second-order screened exchange [J. Paier, J. Chem. Phys. 132, 094103 (2010)10.1063/1.3317437] by replacing the range-separated local density approximation functional with a range-separated generalized gradient approximation functional in the short range. We present benchmark results that show a marked improvement in the thermodynamic tests over the previous local density approximation-based methods while retaining those methods' excellent performance in van der Waals interactions. 
ISSN : 0021-9606 
Journal Name : Journal of Chemical Physics 
Volume : 135 
Issue Number : 9 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Sunday, April 29, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
Robert M IrelanIrelan, Robert MResearcherDoctorate 
Thomas M HendersonHenderson, Thomas MResearcherDoctorate 
Gustavo E ScuseriaScuseria, Gustavo EResearcherDoctorate 

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