Workshop

MSSC2017 - Ab initio Modelling in Solid State

Discovering quantum-mechanical simulations with CRYSTAL

18th - 22nd September 2017
Venue: London (UK)
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 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, magnetismand 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.

Registration is open.

If you need an invitation letter for visa application, please proceed with the registration.

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

http://www.imperial.ac.uk/mssc2017

Final deadline to register is Friday 8th September

 

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