Title of article
A correlation functional for use with exact exchange in Kohn–Sham density functional theory
Author/Authors
Cafiero، نويسنده , , Mauricio، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
6
From page
126
To page
131
Abstract
We present a modification of the generalized gradient approximation (GGA) correlation functional form which, when paired with the SC-α approximation to the exact exchange functional, scales the gradient correction to correlation to produce a correlation functional which is compatible with exact exchange. This inexpensive method yields calculated thermochemical properties whose accuracy rivals that of conventional GGAs without the usual compensation of errors between exchange and correlation.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1917259
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