Organisers

• Ari Paavo Seitsonen (Physikalisch-Chemisches Institut der Universität Zürich, Switzerland)
• Jonathan Yates (Oxford University, United Kingdom)
• Thibault Charpentier (French Atomic Energy Commission (CEA), Saclay, France)

Supports

   CECAM

   Psi-k

Description

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

References

"All-electron magnetic response with pseudopotentials: NMR chemical shifts", Chris J Pickard and Francesco Mauri, Phys. Rev. B 63 (2001) 245101 doi:10.1103/PhysRevB.63.245101

"A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems", Sian A Joyce, Jonathan R Yates, Chris J Pickard and Francesco Mauri, J. Chem. Phys. 127 (2007) 204107
doi:10.1063/1.2801984

"Spin and orbital magnetic response in metals: Susceptibility and NMR shifts",
Mayeul d'Avezac, Nicola Marzari and Francesco Mauri, Phys. Rev. B 76 (2007) 165122
doi:10.1103/PhysRevB.76.165122

An example of DFT-GIPAW in nanotechnology:
"Magnetic response and NMR spectra of carbon nanotubes from ab initio calculations", Miquel AL Marques, Mayeul d'Avezac and Francesco Mauri, Phys. Rev. B 73 (2006) 125433
doi:10.1103/PhysRevB.73.125433

An example of DFT-GIPAW in a glass:
"First Principles Calculation of 17O, 29Si, 23Na NMR Spectra of Sodium Silicate Crystals and Glasses", Thibault Charpentier, Simona Ispas, Mickael Profeta, Francesco Mauri and Chris J Pickard, J. Phys. Chem. B 108 (2004) 4147-4161.
doi:10.1021/jp0367225