ADF2010 seminar, Tokyo, October 19, 2010
Ryoka, the ADF reseller in Japan for more than 10 years, organizes an ADF seminar about the upcoming ADF2010 release, that is expected in the coming weeks. The seminar will take place on Tuesday afternoon, 19 October, at a central location in Tokyo. The contents should be of interest both as an introduction to ADF for attendees with no prior ADF experience, and to current users wishing to learn about the new features. The seminar focuses primarily on quantum methods in chemistry, spectroscopy, and materials science.
- Dr. Stan van Gisbergen, CEO of SCM, will start with an overview presentation of all software modules offered by SCM. The emphasis will be on the latest features in the molecular DFT code ADF and periodic DFT code BAND. The many new features include the 3D-RISM solvation model, DFT-D3 dispersion-corrected xc functionals, ADIIS SCF convergence method, Transition State Reaction Coordinate, optical spectra (TDDFT) for large molecules and including Franck-Condon vibronic effects, and COSMO in BAND.
The presentation will also cover the COSMO-RS module for quantum chemistry based prediction of thermodynamic properties of mixed liquids, and the new program ReaxFF for reactive molecular dynamics simulations with thousands of atoms. - Dr. Michael Seth (research associate in the group of Prof. Ziegler, Calgary, Canada), an ADF developer for many years, will talk about various new features in ADF2010 originating from the Ziegler group, with an emphasis on spectroscopic properties. Topics include excited-state geometry optimizations and frequencies using Time-Dependent DFT, NMR for molecules as well as periodic structures (BAND), and Magnetic Circular Dichroism.
- Mr. Mori (Ryoka) will demonstrate the hands-on usage of the latest features in the ADF2010 Graphical User Interfaces.
- Dr. van Gisbergen will present a number of specific scientific applications of these modules, highlighting their unique capabilities. Examples of topics that could be treated:
- Transfer integrals to describe charge transport by incoherent hopping in disordered materials.
- Calculation of phosphorescent lifetimes of materials relevant for OLEDs.
- Molecular dynamics application examples using ReaxFF.
- pKa and other calculations with COSMO-RS.
- Questions and Answers: anything you wish to know regarding SCM’s software.
Attendance is free of charge, but does require advance registration, and the number of seats is limited. If you are considering to attend, please visit Ryoka’s registration page which contains also full details of the program, time and location.
