Ab initio calculations on excited states of lanthanide containing materials
Professor Luis Seijo, joint visiting Erskine visitor (with Professor Zoila Barandiaran)
The Departamento de Quimica, Universidad Autonoma de Madrid, visiting with Mike Reid and Jon-Paul Wells from 18 July to the 23 September 2016 based in Room 716 on Ext. 6563.
Time & Place
Fri, 16 Sep 2016 11:00:00 NZST in Rutherford 531, Level 5
All are welcome
The optical activity derived from the rich manifolds of excited states of lanthanide-containing materials gives them a key role in the development of a large variety of solid-state devices with high societal demand. The intense experimental research in this complex area finds its theoretical grounds mostly in empirical models, but the consideration of ab initio methods as fruitful theoretical tools to handle such a complexity is steadily growing. These methods do not rely on empirical parameters and are based only on the first principles of quantum mechanics. This seminar is dedicated to give a perspective on their use as basic theoretical tools in the area, which must complement and go together with experiments and empirical models.