J Comput Chem 2016 12 12;37(31):2677-2686. Epub 2016 Oct 12.
Departament de Química, Institut de Química Computacional i Catàlisi, Carrer Maria Aurèlia Capmany 69, Universitat de Girona, 17003, Girona, Spain.
We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be , and Ne atoms. The variation of the correlation energy with the confinement radius R is relatively small for the He, Be , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small R . Read More