A new parametrization of exchange–correlation generalized gradient approximation functionals

Key Points

Key points are not available for this paper at this time.

Abstract

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.

Mark Helpful

Bookmark

Relay

Cite This Study

Boese et al. (Sun,) studied this question.

synapsesocial.com/papers/6a20f1553b29bd64a5eb1b0e https://doi.org/https://doi.org/10.1063/1.1347371