From owner-chemistry*- at -*ccl.net Sun Jul 27 17:02:00 2014
From: "Giuseppe Mallia g.mallia#%#imperial.ac.uk" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: workshop: MSSC2014 - Ab initio Modelling in Solid State Chemistry
Message-Id: <-50368-140726160457-32307-7g0sJY/SmDgupaJ2xVOi2Q(!)server.ccl.net>
X-Original-From: "Giuseppe  Mallia" <g.mallia|-|imperial.ac.uk>
Date: Sat, 26 Jul 2014 16:04:56 -0400


Sent to CCL by: "Giuseppe  Mallia" [g.mallia ~ imperial.ac.uk]
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WORKSHOP ANNOUNCEMENT

MSSC2014 - Ab initio Modelling in Solid State Chemistry

==> London Edition (New Users):
Discovering quantum-mechanical simulations with CRYSTAL
http://www3.imperial.ac.uk/mssc2014
London (UK), September 15-19, 2014
Directors: L. Bernasconi - N.M. Harrison - G. Mallia
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The week long school is designed for CRYSTAL users,
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 both an introduction to the capabilities
of quantum mechanical simulation and to the practical
use of CRYSTAL (http://www.crystal.unito.it/)
and CRYSCOR (http://www.cryscor.unito.it).


New tutorials are available in the afternoon section.
. The programme is on-line; please visit the following link: 
http://www3.imperial.ac.uk/mssc2014/programme 

Please note: Thursday 31st July - Deadline for payment of standard fees 
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CRYSTAL14
The new 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 
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