From owner-chemistry*- at -*ccl.net Sat Apr 20 13:33:01 2024 From: "Giuseppe Mallia g.mallia##imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2024*London - Ab initio Modelling in Solid State Chemistry Message-Id: <-55125-240420053942-17250-ZeXdjHsTKOmk3YkqMdqLQA*server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Sat, 20 Apr 2024 05:39:40 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia*_*imperial.ac.uk] MSSC2024 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL London (UK time), September 16-20,2024 Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia https://www.imperial.ac.uk/mssc/mssc2024/ 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 2024 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". There will be lectures in the morning sessions and hand-on tutorials in the afternoon ones. 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 systems. 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 will be available soon. You can register at: https://www.imperial.ac.uk/mssc/mssc2024/registration/ Friday 10 May - Deadline for payment of early bird fees.