About The School
The Department of Chemistry of Imperial College London, the Computational Materials Science Group of the Science and Technology Facilities Council, the Department of Chemistry of the University College London, and the Thomas Young Centre is organizing the tenth MSSC Summer School on the ab initio modelling of crystalline and defective solids with the CRYSTAL code.
Ab initio modeling is of rapidly interest in solid state chemistry, condensed matter physics and materials science. Software for the quantum-mechanical study of the electronic properties of crystalline systems is now available for widespread use by a rapidly growing community of non-specialized users (material scientists, crystallographers, geologists, ...).
CRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock, Density Functional or hybrid exchange (e.g. B3LYP) levels of theory. The structure, thermodynamics, vibrational states and a wide range of properties can be computed for crystals, surfaces, polymers and molecules.
The School is addressed to 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 when applied to the characterization of crystalline materials.
Its aim is to give some general information about the fundamental issues behind the code, with emphasis on practical aspects (discussion of models and strategies), and especially to provide attendants with the background and practical skills required for the reliable and efficient use of the program.
The capabilities of CRYSTAL06 will be illustrated, with hands-on tutorials organized in the afternoon sessions.