Density Fitting Approaches in deMon2k

Daniel Mejia Rodriguez
Laboratoire de Chimie Physique d'Orsay, Université de Paris-Sud, Orsay, France.
Vendredi 20 Mai 2016, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

Density fitting has been successfully used throughout quantum chemistry to simplify the electron-electron interaction in both density functional theory (DFT) and (post)-Hartree-Fock methods. In this talk, the density fitting approaches implemented in deMon2k will be analyzed, including the widely known variational Coulomb fitting procedure as well as the newly developed local density fitting exact exchange. An emphasis will be placed on the technical aspects that enable the excellent performance achieved by deMon2k. Furthermore, a brief summary of the newest capabilities of deMon2k will also be presented.