Ab Initio Modelling in Solid State Chemistry (MSSC2007), Torino (Italy), 2-7 сентября 2007 г.
Проводящие организации:
Theoretical Chemistry Group of the University of Torino
Сроки проведения: 2-7 сентября 2007 г.
Место проведения: Torino (Italy)
Сроки подачи заявок: 01.05.2007
Сроки подачи тезисов докладов: 15.07.2007
Научная программа
Morning lectures
* Basic ingredients in solid state chemistry: Space groups and point symmetry, Reciprocal space and Bloch functions, Hamiltonians and Basis sets
* The structure of the CRYSTAL code: basis set, hamiltonians, accuracy, input/output.
* Total energy and related quantities: equations of state, solid state reactions, phase transitions.
* Geometry optimization: strategies and techniques.
* Lattice dynamics and thermodynamics: vibrational frequencies calculation and tools for their analysis.
* One electron properties: DOS, band structure, charge and spin density maps, electrostatic potential.
* Spin polarized solutions: ferromagnetism and antiferromagnetism, Fermi contact and hyperfine coupling constants.
* Local defects in solids: the observables of interest; the possible strategies.
* Dielectric properties: polarizability, dielectric constant, piezoelectricity.
* Surface chemistry and heterogeneous catalysis: models, accuracy and limitations.
* Localized crystalline orbitals - Wannier Functions.
* Post-HF ab initio MP2 techniques for crystals
Tutorial sessions
A series of tutorials, from basic to advanced, to teach CRYSTAL usage, is available at CRYSTAL web site. A limited number of subjects will be covered
during MSSC2007 school. Participants are requested to express their preference for basic or advanced tutorials in the application form.
Experience in CRYSTAL usage is recommended to attend advanced tutorials.
Guided basic tutorials will cover:
I. Geometry and its visualization. From literature data to the input to CRYSTAL; crystallographic tables; loss of symmetry. Manipulation of the cell:
creating a super cell (magnetic cells, defects), slabs (surfaces), molecules from the 3D crystal (molecular crystals). Visualization tools interfaced
with CRYSTAL.
II. Hamiltonians: HF, DFT (LDA, GGA, hybrids). Choice of the basis set for crystalline systems: ECP vs all electron. Geometry optimization.
III. One electron properties and wave function analysis: charge and spin density maps, electrostatic potential, Mulliken population analysis
(covalent, ionics, metals, molecular crystals, spin polarized systems, surfaces). Band structure and crystal structure, density of states.
IV. Vibrational frequencies: calculation, IR intensities, isotopic substitution, LO-TO splitting, thermodynamics
V. Basic calculations on surfaces and defects.
Advanced tutorials will be presented by experts (min 4, max 10 participants):
I. Magnetic properties: spin polarized systems, how to compute properties of interest and tools.
II. Dielectric properties: how to compute polarization and dielectric constant.
III. Phase transitions, EOS and elastic properties.
IV. To be defined.
Сайт конференции: http://www.crystal.unito.it/mssc2007/
\"Делай, что должно, и будь, что будет\" (рыцарское правило)
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