Instructor:

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

Language:

This course will be given in English.

Contents:

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.

Duration:

2 days (with hands-on sessions)

Date:

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

Venue:

Ausbildungsraum 2, Jülich Supercomputing Centre, building 16.3, room 004

Registration:

Registration is necessary, please register before 8 October 2012 with Dr. Florian Janetzko.