The 2014 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code" was organised by the Department of Chemistry at Imperial College London and by the Computational Materials Science Group of the Science and Technology Facilities Council (STFC).
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. In addition to its long standing use in solid state chemistry and condensed matter physics CRYSTAL is also used by a rapidly growing community of non-specialized users (material scientists, crystallographers, geologists, ...).
The School was addressed to PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science and catalysis. It provided an overview of the possibilities offered by ab initio quantum mechanical techniques adopted in CRYSTAL when applied to the characterization of crystalline materials.
The school provided an overview of the underlying theory and fundamental issues affecting use of the code, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware.
The capabilities of CRYSTAL were illustrated, with hands-on tutorials organized in the afternoon sessions.
- L. Bernasconi, STFC Rutherford Appleton Laboratory (Oxfordshire)
- N. M. Harrison, STFC Daresbury Laboratory / Imperial College (London)
- G. Mallia, Imperial College (London)
- S. Casassa, Università di Torino (Torino)
- F. Corà, University College London (London)
- R. Dovesi, Università di Torino (Torino)
- B. Montanari, STFC Rutherford Appleton Laboratory (Oxfordshire)
- R. Orlando, Università di Torino (Torino)
- S. Fulford, Imperial College (London)
- L. Benbow, Imperial College (London)
- L. J. Stagg, Digital Media & Communications Office, Imperial College (London)
- R. Webster, Imperial College (London)
The MSSC2014 organising committee would like to ackowledge the in-kind support of: