CCL:G: MSSC2021(-)London - Virtual Ab initio Modelling in Solid State
- From: "Giuseppe Mallia"
- Subject: CCL:G: MSSC2021(-)London - Virtual Ab initio Modelling in
Solid State Chemistry
- Date: Mon, 7 Jun 2021 19:40:49 -0400
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
The Department of Chemistry and the Thomas Young Centre at Imperial College
and the Theoretical Chemistry Group of the University of Torino, in
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
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
Analytical first derivatives with respect to the nuclear coordinates and cell
and analytical derivatives, up to fourth order, with respect to an applied
(CPHF/CPKS) are available.
The programme is available:
You can register at: