ISAMS2015

International School on Ab initio Modelling of Solids 2015

http://www.crystal.unito.it/isams2015

University of Regensburg, Germany July 19-24, 2015

Directors: R. Weihrich and B. Civalleri

The Department of Chemistry of the University of Regensburg, in collaboration with the Theoretical Chemistry Group of the University of Torino, is organizing an international school on the ab initio simulation of solids.

The aim of the school in Regensburg is to present the new release of the CRYSTAL14 and CRYSCOR14 codes. The school is addressed to experienced users (PhD students, postdocs and researchers) with interests in solid state chemistry, physics, materials science, surface science and catalysis.

Registration is open.

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 and 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, postdocs 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.

Registration is open.

Deadline for payment of early bird fees: Friday 12th June

Deadline for payment of standard fees: Friday 28th August

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:
[email protected]
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