Nuclear magnetic resonance (NMR) is an important spectroscopic tool for the characterisation of materials in several fields of science. Theoretical methods are, however, needed to interpret the measured spectra. Whereas NMR is well suited for diamagnetic systems, electron paramagnetic resonance (EPR) is the experimental standard tool to investigate spin-polarized systems with unpaired electrons. Recently, high Resolution NMR of paramagnetic samples (referred
to as paramagnetic NMR) has already emerged as a major field of research
(NMR of materials for energy storage - batteries - , use of paramagnetic shifts
for NMR structure elucidation of biomolecule, ...)

The GIPAW (gauge-including projector augmented-wave; http://www.gipaw.net/) method was introduced in 2001. For solid-state NMR spectroscopists this was a true breakthrough as for first time it was possible to compute NMR parameters in solids with sufficient efficiency and accuracy. Such a method is expected to become as essential (and it is already to some extent) as the Fourier Transform for any user of NMR spectroscopy, especially in the structural interpretation of experimental data. Despite its recent introduction, GIPAW has been extended to the field of EPR (the electronic g-tensor) and has already been employed in numerous publications (more than 180 in 2002-10, see first Review in Solid State NMR, 40 (2011) 1-20 ). The method has been shown to be extremely useful in both material sciences and biology, dealing with either crystalline, amorphous or molecular systems. With GIPAW calculations, there really exists an opportunity to get more insight into the experimental NMR and EPR data such as understanding the observed parameters at the level of the electronic wave function or connecting the observed distribution of NMR/EPR parameters to topological information in an amorphous material, for example.
However, most spectroscopists and users are not - yet - familiar with the DFT / GIPAW theory and some of its practical aspects (pseudo potentials, plane wave expansion, parallel computation, ...). There is a thus a great demand in learning the essential background for these kinds of calculations, either for spectroscopists or for theorists who wish to assess their models with available experimental data.

We expect to attract the following type of people :

- NMR/EPR spectroscopist
- Users of DFT who want to assess models through NMR/EPR

The tutorial consists of lectures and terminal sessions:

1st morning: Arrival
1st afternoon: Basics of DFT, exchange-correlation functional, plane wave basis, pseudo potentials
2nd morning: Review of the first day. Basics of NMR experimental spectroscopy; theory of GIPAW
2nd afternoon: Terminal session on basic DFT and GIPAW calculations
3rd morning: Review of the second day. Advanced NMR experimental spectroscopy; theory of GIPAW
3rd afternoon: Terminal session on basic advanced GIPAW calculations, possibility of application of DFT-GIPAW to examples provided participants
4th morning: Review of NMR. Extension of the GIPAW method towards EPR; conventional and advanced methods in EPR spectroscopy
4th afternoon: Terminal session on basic EPR calculations
5th morning: Review of the 4th day. Advanced topics in NMR and EPR spectroscopy (Application); examples of calculations on GIPAW, presentations by the participants
5th afternoon: Terminal session on NMR and EPR calculations on participants' projects; departure