CCL:G: workshop: MSSC2014 - Ab initio Modelling in Solid State Chemistry

 Sent to CCL by: "Giuseppe  Mallia" [g.mallia ~]
 MSSC2014 - Ab initio Modelling in Solid State Chemistry
 ==> London Edition (New Users):
 Discovering quantum-mechanical simulations with CRYSTAL
 London (UK), September 15-19, 2014
 Directors: L. Bernasconi - N.M. Harrison - G. Mallia
 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 (
 and CRYSCOR (
 New tutorials are available in the afternoon section.
 . The programme is on-line; please visit the following link:
 Please note: Thursday 31st July - Deadline for payment of standard fees
 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
 The Bloch functions of the periodic systems are expanded as linear
 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,-
 and 3D-periodic non-conducting systems at the L-MP2 correlated level and
 - 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:
 Crystal Solutions web site:
 Contacts: ;