Amsterdam Density Functional

Date: Wed, 24 October, 2012, 10:30-16:30
Location: LRZ Building, University campus Garching, near Munich (course room H.U.010)
Contents: An overview will be given of current and upcoming capabilities of the molecular (ADF) and periodic (BAND) density functional theory codes. Fast, approximate quantum-based calculations with DFTB, ReaxFF and COSMO-RS will also be introduced. A single graphical user interface is available for all these codes from Scientific Computing & Modelling (SCM).

A hands-on session will be organized after lunch, where attendees can run and analyze calculations themselves with the GUI or try out a few more advanced examples according to their interest and experience. A three-month, fully functional version of our suite of codes will be given to attendees for their machine of interest.

SCM would like to learn about the specific topic requests by attendees, so these can be incorporated in the introduction and hands-on sessions.

10.30-12.30: Introduction to the ADF2012 suite of programs + short GUI demo

12.30-13.30: Lunch

13.30-16.30: Hands-on session

Prerequisites None. Any chemist or physicist should be able to run the basic tutorials. If you want to try out more advanced calculations, a basic quantum chemistry knowledge is desirable.
Language: English
Teacher: Dr. Fedor Goumans
Registration: Via the LRZ registration form (Please select HADF1W12)