Registration s are now closed The purpose of the tutorial is to introduce the computation of NMR spectra to the participants. After the tutorial they will be able to run calculations of their interest. We shall use the DFT-GIPAW package implemented in the code PWSCF in the Quantum Espresso package.
- Short review of the theoretical background of DFT-GIPAW
- Basics of experimental NMR and introduction to the measurement of NMR parameters
- Use of the PWSCF package and the main steps for performing reliable NMR calculations
- How to compare DFT-GIPAW results with experimental values.
Plan of lectures
The tutorial consists of lectures and terminal sessions. 1st morning: Basics of DFT, exchange-correlation functional, plane wave basis, pseudo potentials 1st afternoon: Terminal session on basic DFT calculations 2nd morning: Review of the first day. Basics of NMR experimental spectroscopy; theory of GIPAW 2nd afternoon: Terminal session on basic 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 the third day. Advanced topics in NMR spectroscopy; examples of calculations on GIPAW, presentations by the participants 4th afternoon: Terminal session on GIPAW calculations on participants' projects