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==> MSSC2015 - Ab initio Modelling in Solid State Chemistry

Discovering quantum-mechanical simulations with CRYSTAL (New Users)

http://www.imperial.ac.uk/mssc2015

London (UK), September 14-18, 2015

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MSSC2015

Ab initio Modelling in Solid State Chemistry

http://www.imperial.ac.uk/mssc2015

London Edition (New Users):

London (UK), 14 - 18 September 2015

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 2015 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.

Extended deadline for early bird fees: Friday 31st July

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CRYSTAL14

The latest version of CRYSTAL is available at the Crystal Solutions web site.

CRYSTAL is a general-purpose program for the study of crystalline solids.

It computes the electronic structure of periodic systems (3D, 2D, 1D)

within Hartree Fock, density functional or various hybrid HF/DFT

approximations.

The Bloch functions of the periodic systems are expanded as linear

combinations

of atom centred Gaussian functions. Powerful screening techniques are used

to exploit real space locality. Space group symmetry is also fully exploited.

CRYSTAL14 is a major release and the most relevant new features are:

- Static first- and second-hyperpolarizability and the corresponding

electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme

- Improved phonon dispersion calculation

(phonon band structure and DOSs, ADPs and Debye-Waller factors, ...)

- Raman and IR intensities through a CPHF/KS approach

- Automated calculation of the piezoelectric and photoelastic tensors of

crystalline systems

- New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids

- Automatic generation of fullerene-like structures

- New tools to model low-dimensionality systems (nanorods, nanoparticles,..)

- New tools for the treatment of solid solutions

- Improved Massive-parallel version (MPPcrystal - distributed memory)

- Internal interface to CRYSCOR for electronic structure calculations of 1D,-

2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and

Double-Hybrids

- Internal interface to TOPOND for topological analysis of the charge density

Binaries are available for different platforms.

For an easier installation on Linux, RPM and DEB packages are now available.

For further information:

CRYSTAL web site: http://www.crystal.unito.it

Crystal Solutions web site: http://www.crystalsolutions.eu

Contacts: info()crystalsolutions.eu ; crystal()unito.it

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