[Pw_forum] MSSC2015 Ab initio Modelling in Solid State Chemistry

[Layla Martin-Samos]

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.

Registration is open.
*Extended deadline for payment of early bird fees: Friday 31st July*
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: www.crystal.unito.it
Crystal Solutions web site: www.crystalsolutions.eu
Contacts: info()crystalsolutions.eu ; crystal()unito.it
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150714/7046dc03/attachment.html>