Accurate calculation and modeling of the adiabatic connection in density functional theory

• Published in: The Journal of chemical physics Vol. 132; no. 16; p. 164115
• Main Authors: Teale, A M, Coriani, S, Helgaker, T
• Format: Journal Article
• Language: English
• Published: United States 28.04.2010

Using a recently implemented technique for the calculation of the adiabatic connection (AC) of density functional theory (DFT) based on Lieb maximization with respect to the external potential, the AC is studied for atoms and molecules containing up to ten electrons: the helium isoelectronic series,...