MW-MSSC2017 Programme

Sunday 9th

16.00 - 17.00	Registration

17.00-17.25	Opening remarks (L. Gagliardi, B. Lynch)
17.25-17.50	School Overview (L. Maschio)
17.50-19.00	Participants self-introduction (one-slide/one-minute presentation)

19.00-20.30	Welcome Party

Morning Sessions - Room 402 Walter Library

	Monday 10th	Tuesday 11th	Wednesday 12th	Thursday 13th	Friday 14th
8.30-9.10	How to Model Crystals: Periodic Boundary Conditions and point symmetry *S. Casassa*	CRYSTAL Features and Algorithms *G. Mallia*	Vibrational Features of Solids K. Doll	Charge Density and Topological Analysis *S. Casassa*	CRYSTAL in Parallel Mode: Replicated vs. Distributed Data *L. Maschio*
9.10-9.50	Wavefunction and electronic struture in solids: Bloch functions, Fermi level and other concepts. *S. Casassa*	Low Dimensionality Systems: Surfaces, Nanotubes, Polymers, Fullerenes *B. Civalleri*	Thermodynamics of Solids: Harmonic and Quasi-Harmonic Approximations *A. Erba*	New Functionals and Dispersive Corrections in DFT *B. Civalleri*	Ab initio Modeling of Large Systems with CRYSTAL *B. Civalleri*
9.50-10.20	Coffee Break	Coffee Break	Coffee Break	Coffee Break	Coffee Break
10.20-11.00	One-electron Hamiltonians: Hartree-Fock and DFT *C. Cramer*	Geometry Optimization of Periodic Systems *B. Civalleri*	Light-Matter Interaction: the CPHF/KS Approach *L. Maschio*	Including Electron Correlation at the MP2 Level *L. Maschio*	Beyond Kohn-Sham DFT for materials. *L. Gagliardi*
11.00-11.40	Gaussian Basis Sets for Solid-State Calculations *K. Doll*	One-electron Properties of Solids A. Erba	Strain-related Tensorial Properties: Elasticity, Piezoelectricity and Photoelasticity *A. Erba*	Models and Strategies for Metallic Systems *K. Doll*	Catalysis on Metal-Organic Framework Nodes *C. Cramer*
11.40-12.20	CRYSTAL Input/Output *G. Mallia*	Modeling Defects in Solids *G. Mallia*	Infrared and Raman Spectra of Solids *L. Maschio*	Open-shell and Magnetic Systems *L. Maschio*	Theoretical Study of Phosphorene-based 2D Materials *R. Pandey*
					Closing Remarks

Afternoon Sessions - Rooms 575 and 585, Walter library

Monday 10th Tuesday 11th Wednesday 12th Thursday 13th Friday 14th

14.00-15.45 Basic CRYSTAL input and output: basis set, geometry.
Visualization tools. Geometry optimization. Poster Session - 410 Walter Library Low dimensionality systems: Modeling of nanotubes and surfaces. Equation-of-State, Quasi-Harmonic Approximation

15.45-16.15 Break Break Free Break End of the workshop

16.15-18.00 Single-point energy calculations and control of SCF Convergence One-electron properties: bands, density of states Free Simulation of Infrared and Raman Spectra

	Monday 10th	Tuesday 11th	Wednesday 12th	Thursday 13th	Friday 14th
14.00-15.45	Basic CRYSTAL input and output: basis set, geometry.	Visualization tools. Geometry optimization.	Poster Session - 410 Walter Library	Low dimensionality systems: Modeling of nanotubes and surfaces.	Equation-of-State, Quasi-Harmonic Approximation
15.45-16.15	Break	Break	Free	Break	End of the workshop
16.15-18.00	Single-point energy calculations and control of SCF Convergence	One-electron properties: bands, density of states	Free	Simulation of Infrared and Raman Spectra