HongCam, the ADF reseller in China for many years, organizes an ADF workshop about the upcoming ADF2010 release, that is expected in the coming weeks. The workshop will take place from 24-26 October, at Beijing University of Technology. 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. 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 does require advance registration, and the number of seats is limited. If you are considering to attend, please visit HongCam’s website which contains also full details of the program, time and location.