1st day: vibrational spectroscopies

Morning: Phonons, electron-phonon coupling, phonon lifetimes (Bonini)
               Introduction to neutron, IR and Raman (Umari)

• finite electric fields (amorph materials) + their use
• introduction to neutron spectroscopies
• introduction to infrared and Raman spectroscopies
• basic theory of light scattering in solids
• implementation: phonons,Born effective charges, high-order linear response, finite electric fields
• applications: biomolecules, disordered materials

Afternoon: computer exercises (Luigi Giacomazzi, Nicola Bonini, Paolo Umari)

2nd day: magnetic resonance spectroscopies: NMR and EPR

Morning: NMR and EPR (Ceresoli)

• experimental background to NMR/EPR
• NMR: chemical shift, electric field gradients
• how to analyze the results and compare to experiments
• implementation: GIPAW formalism and extension to solids
• GIPAW pseudopotentials
• introduction to EPR spectroscopy, spin hamiltonian
• calculation of EPR parameters: g-tensor and hyperfine couplings
• converse approach to NMR and EPR spectroscopy
• applications

Afternoon: computer exercises (Emine Kuçukbenli, Davide Ceresoli)

3rd day: core electron spectroscopies (XPS, XAS, NEXAFS)

Morning: Brief introduction from the experimental point of view (Andrea Goldoni)
               Core-level spectra from first-principles using DFT (David Prendergast)
               Specific applications, Brillouin zone sampling (Shirley), MD-sampling (David Prendergast)

• basic theory of x-ray absorption and photoemission and working approximations
• simulating x-ray absorption without core-electrons, i.e. within the plane-wave pseudopotential formalism
• accurate spectra with respect to: (1) empty states via Haydock recursion and (2) k-point sampling via Shirley interpolation
• applications: crystalline and amorphous solids, liquids, organic and biomolecules, and nanostructures

Afternoon: computer exercises (Yosuke Kanai, Heather Whitley)

4th day: electron spectroscopy

Morning: Introduction to UV/vis, PES and inverse-PES (Andrea Goldoni)
               GW approximation and quasiparticles (Paolo Umari)
               GW-Lanczos, optimal basis sets, applications (Paolo Umari)

• treatment of large systems: optimal basis sets and Lanczos chains
• applications: biomolecules

Afternoon: computer exercises (Luigi Giacomazzi, Paolo Umari)

5th day: optical spectroscopies

Morning: TDDFT (Stefano Baroni, Dario Rocca)

• introduction to optical spectroscopy
• basic theory of electronic excitations
• the TDDFT method
• treatment of large systems: Lanczos chains
• applications

Morning: computer exercises (Dario Rocca)
Afternoon: visit to the Elettra synchrotron