Berkeley Lab Scientific Computing Seminar

Date:

Friday, June 15, 2007

Time:

11:00am-12:00pm

Location:

Building 50B-6208

Seminar Speaker:

Sergiy Bubin
Department of Chemistry
University of Arizona
Tucson, AZ

Title:

Accurate variational calculations on small atoms and molecules without the Born-Oppenheimer approximation

Abstract:

Variational calculations that involve explicitly correlated basis functions have become one of the most powerful tools for solving few body problem in quantum mechanics. However, non-Born--Oppenheimer studies of molecular systems still remain rare due to certain difficulties arising from the fact that the wave function of such systems has somewhat complicated structure. I will talk about recent advances in the bound state calculations of few electron molecular systems and present some results illustrating what one can do nowadays with the available computer power and the developed methodology. Special attention will be given to the discussion of the problems that one encounters in such calculations, in particular for the case of tri- and more atomic molecules, and present our current view on how these problems can be resolved in future studies. I will also talk about highly accurate calculations on light atoms that include nuclear motion and relativistic corrections.

Sponsor of Seminar:

Lin-Wang Wang

Scientific Computing

Contact Esmond G. Ng EGNg@lbl.gov