CCL:G: MSSC2021(-)London - Virtual Ab initio Modelling in Solid State Chemistry



 Sent to CCL by: "Giuseppe  Mallia" [g.mallia!A!imperial.ac.uk]
 MSSC2021 - Ab initio Modelling in Solid State Chemistry
 Virtual Edition (New Users)
 Discovering quantum-mechanical simulations with CRYSTAL
 London (UK time), September 20-24,2021
 Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia
 https://www.imperial.ac.uk/mssc/mssc2021/
 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.
 The programme is available:
 https://www.imperial.ac.uk/mssc/mssc2021/programme/
 You can register at:
 https://www.imperial.ac.uk/mssc/mssc2021/registration/