The Department of Chemistry of the University of Regensburg, in collaboration with the Theoretical Chemistry Group of the University of Torino, is organizing an international school on the ab initio simulation of 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 (solid state chemists, material scientists, crystallographers, geologists, ...). The aim of the School in Regensburg is to present the new release of the CRYSTAL and CRYSCOR codes: CRYSTAL14 and CRYSCOR14.

• 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 (CRYSTAL14) has been released in December 2013.

  Main new features include: 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 School is addressed both to new and experienced users (PhD students, Post-Docs and researchers) with interests in solid state chemistry, physics, materials science, surface science and catalysis. It provides an overview of the possibilities offered by ab initio quantum mechanical techniques adopted in CRYSTAL and CRYSCOR.

In this edition, a special session will be devoted to topics of interest for the Priority Project SPP1415 (Crystalline non-equilibrium phases).
Within this project several research groups of experimental and theoretical solid state chemistry work together to discover and understand novel metastable compounds. As a principle idea many chemicals in nature and organic chemistry are metastable in the sence of thermodynamics, but of great interest for special functions. Their existence is due to kinetic stability and kinetically directed methods of synthesis. In inorganic and materials chemistry metastable, e.g. kinetically stable compounds are expected to exhibit outstanding properties, too. Well-known examples are diamond or white phosphorous.
The aim of SPP1415 is to discover novel metastable solid compounds, structures, materials, and to understand structure formation and crystal growth from the very beginning. Ab-initio computational tools are explicitly applied to identify, discover, and to understand metastable materials and their properties.
A list of groups and projects is found here