Workshop

MSSC2018@London (New Users) - Ab initio Modelling in Solid State Chemistry

London Edition (New Users) - Discovering quantum-mechanical simulations with CRYSTAL 

London (UK), September 17-21, 2018

Monday 17th - Friday 21st september 2018
Venue: Imperial College London

Contact: Dr Giuseppe Mallia

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 available at the link below: 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/

See link below for important dates and deadline:

http://www.imperial.ac.uk/mssc2018/

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