화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.13, 5497-5503, 2001
A new parametrization of exchange-correlation generalized gradient approximation functionals
A new "HCTH" generalized gradient approximation (GGA) functional is presented. Its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems. We believe that the much enhanced training set means that the new functional HCTH/407 has a much greater universality than previous GGA functionals. Statistical data is presented for the 407 set for the new functional, as well as other functionals. (C) 2001 American Institute of Physics.