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Giuseppe Mallia
6 months ago
Giuseppe Mallia 6 months ago

[email protected] - Ab initio Modelling in Solid State Chemistry
London Edition (New Users)
Discovering quantum-mechanical simulations with CRYSTAL
http://www.imperial.ac.uk/mssc2018
London (UK), September 17-21, 2018

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.

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 now available:
http://www.imperial.ac.uk/mssc2018/programme/

REGISTRATION IS OPEN.

If you need an invitation letter for visa application,
please proceed with the registration.
http://www.imperial.ac.uk/mssc2018/registration/

IMPORTANT DATES:
Monday 28 May - Extended deadline for bursary applications
Friday 1 June - Deadline for payment of early bird fees




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Ab initio (from electronic structure) calculation of complex processes in materials