Main Page
About Science
Faculty Deanship
Letter of Dean
Overview of Deanship
Vice Deans
Vice Dean
Letter of Vice-dean
Overview of Vice-deanship
Vice Dean for Graduate Studies
Letter of Vice Dean for Graduate Studies
Overview of Vice Dean of Postgraduate Studies
Research and Innovation Unit
Vice Dean for Girls Campus
Faculty Management
Letter of Managing Director-Boys Campus
Letter of Managing Director-Girls Campus
Overview of Management
Educational Affairs
Males Campus
Staff
Females Campus
Contact Us
Research
عربي
English
About
Admission
Academic
Research and Innovations
University Life
E-Services
Search
Faculty of Sciences
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 Type
Dr Grade
Email
R Haunschild
Haunschild, R
Researcher
J Perdew
Perdew, J
Researcher
G Scuseria
Scuseria, G
Researcher
Files
File Name
Type
Description
42047.pdf
pdf
Back To Researches Page