Sökning: "Olav Vahtras"
Visar resultat 11 - 12 av 12 avhandlingar innehållade orden Olav Vahtras.
11. Studies of Self-interaction Corrections in Density Functional Theory
Sammanfattning : The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to reproduce the potential energy curves of several physical processes. LÄS MER
12. Application and development of quantum chemical methods. Density functional theory and valence bond theory
Sammanfattning : This thesis deals with two disjoint subdiciplines of quantum chemistry. One isthe most used electronic structure method today, density functional theory(DFT), and the other one of the least used electronic structure methods,valence bond theory (VB). LÄS MER
