Directors:
L. Bernasconi - N.M. Harrison - G. Mallia
The
Department of Chemistry and the Thomas Young Centre at Imperial College London and the
Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the
Theoretical Chemistry Group of the University of Torino, are organizing the
2018 MSSC Summer School on the "
ab initio modelling of crystalline and defective solids with the CRYSTAL code".
The week long school is designed for
new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL.
The programme is available at the link below:
http://www.imperial.ac.uk/mssc2018/programme/
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 global and range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives, up to fourth order, with respect to an applied electric field (CPHF/CPKS) are available.
Registration is open!
*Tuesday 31 July - Extended deadline for payment of early bird fees*