화학공학소재연구정보센터
Chemical Physics Letters, Vol.418, No.1-3, 126-131, 2006
A correlation functional for use with exact exchange in Kohn-Sham density functional theory
We present a modification of the generalized gradient approximation (GGA) correlation functional form which, when paired with the SC-alpha 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. (c) 2005 Elsevier B.V. All rights reserved..