Hylleraas Seminar, Magnar Bjørgve and Anders Brakestad
Hylleraas Friday seminar, hosted in Tromsø
Speaker: Magnar Bjørgve
Title: Periodic MRChem
Abstract: In this talk I give a brief introduction to my project, Periodic MRChem. I will introduce the Kohn-Sham equations for crystalline systems. Then I give a crude and inaccurate crash course in multiresolution analysis and multiwavelets. I end the talk with introducing essential integral operators for solving the Kohn-Sham equation including some "Technical results".
Speaker: Anders Brakestad
Title: Static polarizabilities at the basis set limit: Benchmark of 128 small molecules using multiwavelets
Abstract: We have performed a benchmark study of the static polarizabilities of 128 small molecules, using the PBE functional with multiwavelet basis. We then compared our results to a previously established reference database (PBE/aug-pc-4), in order to quantify the basis set errors. In this talk I will explain how we obtained our data, and discuss the results. At the end I will show a simple Python GUI application for inspection and simple managing of jobs in the stallo and fram queues, that perhaps could be of interest to other people.
The Hylleraas seminars alternate between Oslo (room Desolation Row) and Tromsø (room C302), and are broadcasted by video conference to the other place. It is possible to follow the seminars externally upon request.