Ab Initio Modelling in Solid State
Chemistry - MSSC2012
September 17-21, 2012 - London
Dr Giuseppe Mal ia and Prof. Nicholas M Harrison
Imperial Col ege London
The Department of Chemistry and the Thomas Young Centre of Imperial College London, and
the Computational Materials Science Group of the Science and Technology Facilities Council are
organizing the MSSC Summer School on the ab initio modelling of crystalline and defective
solids. The week long school is designed for new users of CRYSTAL09; PhD students, Post-Docs
and researchers with interests in solid state chemistry, physics, materials science, surface
science, catalysis, magnetism and nano-science. It provides an introduction to the capabilities
of quantum mechanical simulation and to the practical use of CRYSTAL
- Basic ingredients in solid state calculations: space groups and point symmetry; reciprocal
space and Bloch functions; Hamiltonians (including hybrid density functionals); basis sets.
- The structure of the CRYSTAL code: selection of the basis set and Hamiltonian; controlling
accuracy and numerical precision.
- Parallel and Massive Parallel execution - exploiting high performance computers.
- Total energy and related quantities: equations of state, solid state reactions, phase
- Geometry optimization: strategies and techniques. Transition state search.
- Vibrational frequencies in solids: lattice dynamics and thermodynamics.
- One electron properties: electronic structure, charge, potentials and spin densities.
- Surface chemistry and heterogeneous catalysis: models, accuracy and limitations.
- Local defects in solids: the observables of interest; the possible strategies.
- Dielectric properties from CPHF and DFPT.
- Magnetism and properties associated with unpaired electrons.
- Localized crystalline orbitals - Wannier Functions.
- Electron transport.
- Optical spectra from time dependent density functional theory.
The school will last five days (17-21 September 2012) and will be held at the Chemistry
Department at Imperial College London. The course is self-contained with the morning lectures
providing the theoretical and computational background required for the afternoon practical
sessions. Basic and Advanced tutorial levels will be available. By the end of the week an
attentive delegate will be equipped to perform reliable calculations of material properties.
There will be the possibility to present posters that will be discussed during a special session.
Participation is limited to 50 people (~35 for basics and ~15 for advanced tutorials) and will be
selected from applications received by the deadline. Four registration fees are in operation:
110 for registration only and 390 for registration plus five nights (check in 16 and check out
21 September) accommodation at Beit Hall. After Sunday 1 July fees will rise to 150 and 450.
A small number of bursaries will be available.
The local staff of the Computational Materials Science Group will be joined by international
experts from the University of Torino (Italy), STFC Daresbury and Rutherford Appleton
Laboratories (UK), University College London (UK), University of Kent (UK) and University of
Deadlines and Contact Information
The deadline for bursary applications is Friday 1 June 2012. The bursary applicants will be
notified of the outcome of the selection process by email during the week commencing 11 June
2012. The deadline for payment of early bird fees is Sunday 1 July 2012.
E-mail : email@example.com
Tel: +44 (0)1925 603805