About the MSSC2018 School

MSSC2018 – Torino Edition

The Theoretical Chemistry Group of the Torino University is organizing a new edition of the MSSC School series on the ab initio simulation of solids.

Ab initio modeling has become an ever-increasing area of interest in solid state chemistry, physics, and material science. Software for the quantum-mechanical study of a large variety of properties of solids (structural, electronic, spectroscopic, thermodynamic, optical, elastic, piezoelectric, etc.) is now available for widespread use by a rapidly growing community of specialized (theoretical and computational chemists and physicists), as well as non-specialized (material scientists, crystallographers, geologists, solid state physicists and chemists, etc.) users.

The aim of the Torino edition of the MSSC2018 School is two-fold: on the one hand, it is expected to provide the necessary formal background to the understanding of the main theoretical methodologies and approximations underpinning modern ab initio solid state computational tools; on the other hand, it aims at providing with practical guidelines for the actual use of standard and advanced features of the CRYSTAL software.

The School will also represent the occasion to explore the newest features and capabilities (see below for more details) of CRYSTAL17.

The school is devoted to the memory of Claudio Zicovich Wilson and Ronald Vic Saunders that have been for more than 20 years among of the main developers of the CRYSTAL code

General Information

Registration
Registration will be open from April the 16th to June the 11^th (postponed to June 30^th).

Participation is restricted to 40 participants.

Morning sessions and afternoon tutorials
The school will take place from September 2nd to September 7th. Morning sessions, will be held in the Lecture Hall of the Guest House Cavour, while afternoon sessions will be dedicated to practical tutorials, in the Computer Room of the Physics Department of the Torino University.

Posters
Participants will have the opportunity to present a poster, that will be on display during a special session on Wednesday 5th, in the afternoon.

Lunches
All lunches, from Monday the 3rd to Friday the 7th, are included in the registration fee.

Lodging
Single and double rooms (for a total of 30 people) are available at the Guest House Cavour at a special reduced price for students, to be assigned according to a "first-registered first-in" criterion.

Social events
On Sunday 2nd, a Welcome Party will be offered after registration and opening remarks.
On Wednesday 5th the Social Dinner will take place at a Restaurant still to be defined.

Featuring CRYSTAL17

CRYSTAL is a general-purpose program for the ab initio study of solids and, more generally, of systems of any periodicity: from 0D clusters, molecules, nanoparticles, to 1D polymers, nanotubes, helices, to 2D slabs, surfaces, monolayers, to 3D bulk crystals. Defective and amorphous solids can also be treated at the same level of accuracy. The program adopts Gaussian-type-functions as basis set and allows for calculations to be performed with both all-electron and pseudo-potential bases.

Many different classes of functionals of the Density-functional-theory (DFT) can be used, such as LDA, GGA, meta-GGA and hybrid ones. In particular, hybrid functionals (global or range-separated) can be treated rather effectively compared to plane-wave programs taking advantage of the efficient implementation of Hartree-Fock exact exchange.

The program can be executed in three modes: serial mode, parallel mode (with a replicated-data strategy) and massive-parallel mode (with a distributed-data strategy). The parallel version of the program can be routinely used to run over up to 64-128 CPUs and is best suited for systems exhibiting some residual symmetry and with a relatively dense sampling of reciprocal space. The massive-parallel version can be routinely used to run over thousands of processors (some benchmark calculations have been successfully run over 32000 CPUs)and is best suited for low-symmetry systems with very large unit cells.

Standard features of the program include (and are not limited to) full and constrained geometry optimizations, electronic band structure, vibrational, IR and Raman spectroscopic properties, thermodynamic functions, equation-of-state, dielectric and (linear and non-linear) optical properties, elasticity, piezoelectricity, photoelasticity, tools for studying disordered systems, Bader's topological analysis, X-ray structure factors, Compton profiles, transition-state search, etc.

New features of the CRYSTAL17 version of the program will include Grimme's -D3 automated correction to DFT for weak dispersive interactions, the gCP scheme for the automated geometrical counterpoise-correction of the BSSE, an automated implementation of the quasi-harmonic approximation for computing thermal (structural, average elastic and thermodynamic) properties of solids, dynamical (electric-field frequency dependent) first-hyperpolarizabilities for second-harmonic generation (SHG) and Pockels effect, DIIS accelerator for SCF and CPHF/KS procedures, inelastic neutron scattering (INS) spectra, X-ray diffraction (XRD) spectra, pressure-dependence of elastic constants, piezo-optic tensor, analytical evaluation of the piezoelectric tensor, optimization-free evaluation of nuclear-relaxation contribution to elastic and piezoelectric constants, use of fractional charges and spins, 3D plotting of crystalline orbitals, Hirshfeld-I partitioning of the charge density, etc.