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MSSC2017 - Ab initio Modelling in Solid State Ch ... (No replies)

Giuseppe Mallia
6 months ago
Giuseppe Mallia 6 months ago

This is the last call and if you register before Friday the 8th of September
you will be added to the reduced fee list.


Ab initio Modelling in Solid State Chemistry
Discovering quantum-mechanical simulations with CRYSTAL


London Edition (New Users):

London (UK), 18 - 22 September 2017

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 2017 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 list of lecturers, registration details and general information can be
found at the official School web site (see link above).

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