MSSC2011 - Ab initio Modelling in Solid State Chemistry - Turin Edition (Experienced Users)

Topics: Materials Science, Physical Chemistry, Surface Chemistry, Polymers, Keywords: periodic quantum-mechanical simulation, density-functional theory

Date: /4/5/6/7/8/9/ September 2011, Turin, Italy, Europe

Web Site, Contact: mssc@unito.it

Official Information:

Its aim is to illustrate the features of the CRYSTAL09 and CRYSCOR09 programs:

CRYSTAL09 main new features include: transition state search, phonon dispersion, linear and non-linear dielectric properties through the CPHF/CPKS scheme, automated calculation of EOS and elastic constants, exploitation of special symmetry for nanotubes and helices, and more.

CRYSCOR09 is the first publicly distribute code that allows to compute the MP2 correlation energy of periodic structures.

The school is addressed to all CRYSTAL's users, senior researchers and scientists with a good background in solid state chemistry and physics, who can take advantage of the two codes for their applications

Memorial Carla Roetti
On September 7th, there will be a day in memory of Carla Roetti.

Eminent scientists (E. Clementi, F. Illas, ...) will give a survey on the development of theoretical and computational chemistry from molecules to solids and viceversa.