Heidelberg 2015 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MO: Fachverband Molekülphysik

MO 8: Theory: Quantum Chemistry

MO 8.1: Hauptvortrag

Dienstag, 24. März 2015, 11:00–11:30, PH/HS1

Novel computational approaches to molecular electronic-structure theory — •Wim Klopper — Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany — Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

The talk will give an overview of some recent progress made (in the Karlsruhe research group) in the development of computational approaches to molecular electronic-structure theory. These approaches comprise methods that employ explicitly correlated wave functions on the one hand and methods based on a quasirelativistic two-component framework on the other. Concerning explicitly correlated wave functions, we have recently implemented a direct ring-coupled-cluster-doubles (drCCD) method that employs such functions and which yields density-functional electron-correlation energies in the random-phase approximation in the limit of a complete one-electron basis set. Concerning quasirelativistic two-component methods, we have recently implemented a corresponding linear-response, approximate coupled-cluster method (in the CC2 approximation) for the treatment of electronically excited states. These methods have been implemented in the TURBOMOLE program package and examples of their application will be given. The talk will also provide examples of recent applications of other computational methods available in this program package.