The Universidade Federal do Rio Grande do Norte and the Theoretical Chemistry Group of the Torino University, in collaboration with the Universidade Estatual Paulista, is organizing a new edition of the Summer School on the ab initio simulation of crystalline and defective solids with CRYSTAL in Natal (Brazil). The school is addressed to PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, and catalysis. It will provide an overview of the possibilities offered by ab initio quantum mechanical techniques when applied to characterize materials.
The capabilities of CRYSTAL09
will be illustrated, with hands-on tutorials organized in the afternoon sections.
Outline of the subjects
- Basic ingredients in solid state: space groups and point symmetry; reciprocal space and Bloch functions; Hamiltonians and basis sets
- The structure of the CRYSTAL code: basis set, Hamiltonian, accuracy
- Total energy and related quantities: equations of state, solid state reactions, phase transitions
- Geometry optimization: strategies and techniques
- Vibrational frequencies in solids: lattice dynamics and thermodynamics
- One electron properties: DOS, band structure, charge and spin density maps, electrostatic potential
- Surface chemistry and heterogeneous catalysis: models, accuracy and limitations
- Local defects in solids: the observables of interest; the possible strategies
- Dielectric properties: spontaneous polarization, dielectric constant
- Spin polarized solutions: ferromagnetism and antiferromagnetism, Fermi contact and hyperfine coupling constants
- Localized crystalline orbitals - Wannier Functions
- Post-HF ab initio MP2 techniques for crystals
- Special symmetries: nanotubes and helices
The local staff and people from the Theoretical Chemistry Group (Torino University)
in collaboration with scientists from USA and Mexico, including:
J.R. Sambrano, UNESP, Bauru – Brazil
E. Longo, UNESP, Araraquara – Brazil
F. Villela da Motta, UFRN, Natal - Brazil
B. Civalleri, Università di Torino - Italy
R. Dovesi, Università di Torino - Italy
R. Orlando, Università di Torino - Italy
R. Pandey, MTU, Houghton, MI – USA
C.M. Zicovich-Wilson, UAEM, Cuernavaca – Mexico
Participation is restricted to 50 participants.
Opening and registration of the participant is scheduled on Friday,
December 7th, 2012, at the Universidade Federal do Rio Grande do Norte, Natal, RN.
Morning sessions and tutorials
The school will be held from December 7th to December 12th
at the Universidade Federal do Rio Grande do Norte, Natal, RN.
The morning sessions will be devoted to lectures by experts. The afternoons
will be dedicated to practical sessions. In the tutorials, it will be shown
how to use the capabilities of
Registration and Participation fees
- Dinner on is not included
After November 7th, the participation fee will be increased by
an extra-charge of +25%.
Information about accommodation will be available soon
Limited number of grants will be offered to partly cover
participation costs. Preference will be extended to graduate students,
PhD students and post-docs
(no support to travel expenses can be given):
- Grant-A) 100% participation fee plus two nights at the Hotel;
- Grant-B) 50% participation fee plus one night at the Hotel.
Attendants applying for grants should provide a recommendation letter
by their supervisor, group leader or senior scientist.