Referent:

Dr. Fedor Goumans, Scientific Computing & Modelling NV, Amsterdam

Sprache:

Der Kurs wird auf Englisch gehalten.

Inhalt:

ADF is a parallelized computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). It consists of several software modules (ADF, BAND, DFTB, ReaxFF) for modeling a broad range of chemical and physical properties and it offers tools for preparation and analysis of simulations.

In this workshop, an introduction to the ADF program package and its modules will be given. In hands-on sessions the participants learn how to prepare and submit ADF simulations on the JUROPA system and how to analyze the results. Special topics of interest to participants can be addressed if they are indicated upon registration.

Dauer:

2 Tage (mit praktischen Übungen)

Zeit:

22-23 Oktober 2012, 09:30 - 16:30

Ort:

Ausbildungsraum 2, Jülich Supercomputing Centre, Gebäude 16.3, Raum 004

Anmeldung:

Anmeldung erforderlich bis spätestens 8 Oktober 2012 bei Dr. Florian Janetzko.