Recent developments in the theory of model Kohn-Sham potentials
Viktor N. Staroverov
Department of Chemistry, The University of Western Ontario, London, Ontario, Canada
Jeudi 14 Mars 2013, 11h00
bibliothèque LCT, tour 12 - 13, 4e étage
I will survey some recent advances in the theory of model exchange-correlation potentials and show how, by thinking of density-functional methods in terms of Kohn-Sham potentials, one can arrive at new physical insights and better approximations for computing molecular properties. The following topics will be discussed: determination of energy values and development of energy functional from Kohn-Sham potentials, construction of model potentials that are functional derivatives, accurate prediction of Rydberg excitation energies using a shape-correction scheme based on fractionally depopulating the HOMO, and development of new model potentials for exchange and correlation.