ADF Amsterdam Density Functional: overview and introduction of the 2008 version

Presenter: Dr Vladimir Pelmentschikov, SCM
Date: Thursday 25 September 2008
Time: 11.00am - 12:30pm
Venue: BA408, Level 4, BA Building. Swinburne University, Hawthorn

ABSTRACT
The Amsterdam Density Functional (ADF) package is software for first- principles electronic structure calculations. ADF is used by academic and industrial researchers in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy element chemistry, various types of spectroscopy, and bioinorganic chemistry. During this workshop, we will overview the classic capabilities of ADF and outline the new functionalities added in the 2008 version. We will demonstrate how the graphic user interface (GUI) of ADF can be used to build a molecule of your interest, set up a DFT calculation, and finally interpret the results. We will then follow with the GUI-based tutorials session to obtain hands-on experience. Fully functional ADF demo installation CDs will be provided at no cost for those who would like to try our software for their own research.

ABOUT THE PRESENTER
Vladimir Pelmentschikov obtained his Ph.D. from the University of Stockholm with Prof. Siegbahn in 2005, studying enzyme reaction mechanisms by DFT. He has then been a postdoc in the group of Dr. Case and Dr. Noodleman at the Scripps Research Institute, San Diego, modeling spectroscopic properties of metalloprotein active sites. Dr. Pelmentschikov joined SCM in May 2008 as staff scientist.