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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 Type
Dr Grade
Email
Robert M Irelan
Irelan, Robert M
Researcher
Doctorate
Thomas M Henderson
Henderson, Thomas M
Researcher
Doctorate
Gustavo E Scuseria
Scuseria, Gustavo E
Researcher
Doctorate
Files
File Name
Type
Description
33047.pdf
pdf
Abstract
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