Answers are grounded in this paper and cite their sources.
A systematic procedure for refining gradient corrections in Kohn–Sham exchange-correlation functionals is presented. The procedure is based on least-squares fitting to accurate thermochemical data. In this first application of the method, we use the G2 test set of Pople and co-workers to generate what we believe to be an optimum GGA/exact-exchange density-functional theory (i.e., generalized gradient approximation with mixing of exactly computed exchange).
No takes yet. Share an insight, caveat, or question.
Axel D. Becke (1997) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: