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)
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)
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)
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)
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