On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer

• Published in: The Journal of chemical physics Vol. 137; no. 20; p. 204117
• Main Authors: Mentel, Ł M, Sheng, X W, Gritsenko, O V, Baerends, E J
• Format: Journal Article
• Language: English
• Published: United States 28.11.2012

Whereas a density functional that incorporates dispersion interaction has remained elusive to date, we demonstrate that in principle the dispersion energy can be obtained from a density matrix functional. In density matrix functional theory one tries to find suitable approximations to the two-partic...