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MSSC2021@London – Virtual Ab initio Modelling in Solid State Chemistry
20 September @ 9:00 am – 24 September @ 5:00 pm
Virtual Edition (New Users)
Discovering quantum-mechanical simulations with CRYSTAL
Directors: S. Casassa – A. Erba – N.M. Harrison – G. Mallia
The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), are organising the 2021 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”.
The MSSC2021 will be a virtual workshop.
The morning and the afternoon sessions will be run remotely.
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.
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.