Design of exchange-correlation functionals through the correlation factor approach

• Published in: The Journal of chemical physics Vol. 143; no. 14; p. 144102
• Main Authors: Pavlíková Přecechtělová, Jana, Bahmann, Hilke, Kaupp, Martin, Ernzerhof, Matthias
• Format: Journal Article
• Language: English
• Published: United States 14.10.2015

The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is construct...