MSSC2013 - Torino Edition (Experienced Users): Introducing CRYSTAL13 and CRYSCOR13

The Theoretical Chemistry Group of the Torino University is organizing a new edition of the MSSC School on the ab initio simulation of crystalline and defective solids.

Ab initio modeling has become an ever-increasing area of interest in solid state chemistry and materials science. Software for the quantum-mechanical study of electronic properties of crystalline systems is now available for widespread use on the part of a rapidly growing community of non-specialized users (material scientists, crystallographers, geologists, ...).

The aim of the MSSC2013 School (Torino) is to present the next release of the CRYSTAL and CRYSCOR codes: CRYSTAL13 and CRYSCOR13.

• CRYSTAL is a general-purpose program for the study of crystalline solids, and the first to have become available to the scientific community. It adopts Gaussian type functions as basis set and allows calculations at HF, DFT and hybrid (e.g. B3LYP, PBE0, WC1LYP, ...) levels of theory. Full geometry optimization and vibrational frequencies calculation of crystals, surfaces, polymers and molecules can be carried out.
  A new release of the code (CRYSTAL13) will be available in December 2013.

  Main new features include: TD-DFT, Raman intensities, linear (static and dynamic) and non-linear (static, up to the fourth order) dielectric properties, automated calculation of piezoelectric and photoelastic constants, extension to mGGA, range-separated hybrids and double hybrids DFT methods, a further enhanced massive parallel implementation.

• CRYSCOR is a new general-purpose code for the study of electron correlation in non-conducting crystals. It solves the Møller-Plesset second order perturbation theory equations using a local-correlation approach. It combines the availability of an accurate Hartree-Fock solution of the problem in an atomic-orbital Gaussian-type-function representation, as provided by the CRYSTAL code, with the extension to periodic systems of local correlation techniques, as implemented, in particular, in the MOLPRO program for molecular systems.

  The theoretical aspects, some implementation details and applications of the new features of CRYSTAL13 will be discussed.
  A special session will be devoted to post-HF techniques for crystalline systems with the presentation of the new feature of the CRYSCOR program, discussion of the theoretical background and recent applications.

MSSC2013 (Torino) is then addressed to both experienced CRYSTAL users and senior researchers/scientists, with a sound background in solid state chemistry and physics, who can take advantage of the new developments for applications to materials science, surface science, catalysis and nano-science.

The capabilities of CRYSTAL13 and CRYSCOR13 will be illustrated with hands-on tutorials organized in the afternoon sessions.
 

A workshop in memory of Cesare Pisani

On September 6-7th, 2013, a two-day workshop in memory of Cesare Pisani will follow the MSSC2013 School.
The workshop celebrates the life and accomplishments of Cesare Pisani, during his more than fourty-year academic career, and provides an occasion to remember his contributions to computational solid state chemistry and physics. The program features talks by several eminent scientists on the recent development of theoretical and computational chemistry of crystalline systems.
The workshop will be held at Rettorato (Palace of the Rector of the University), located in Via Po 17 (or Via Verdi 8 as secondary entrance), I-10124, Torino (Italy)