Psi-k/CECAM/CCP9 Biennial Graduate School in Electronic-Structure Methods

September 9, 2013 to September 14, 2013
Location : Oxford University, United Kingdom


  • Martin Lueders (Daresbury Laboratory, United Kingdom)
  • Jonathan Yates (Oxford University, United Kingdom)
  • Feliciano Giustino (University of Oxford, United Kingdom)



   UK CCPs



The Graduate School is motivated by:

(1) The importance of electronic structure calculations of materials at the nano scale (such as catalysis, fuel cell research, magnetic recording and spin electronics, semiconductor technology, pharmacy etc.), has resulted in a sharp increase in the number of European groups (including industrial groups) starting with electronic structure calculations; these groups, however, do not have the optimal knowledge and expertise for adequate training of their PhD students.

(2) The field of electronic structure calculations has become so broad that single institutions do not have the expertise to provide training of the entire field; only at the European level does this expertise exist.

(3) The gap between education provided by university lectures and the much higher level of science in real research and at international workshops and conferences is steadily increasing.

(4) The combined training and research program, will give young researchers the opportunity to develop in the European Psi-k network at a very early stage of their career.


16:00-19:00 Registration

9:00-10:00 Density-functional Theory - Feliciano Guistino
10:00-11:00 DFT in the solid-state - Paolo Giannozzi
11:00-11:30 coffee
11:30-12:30 Density-functional Practice - Paolo Giannozzi
12:30-14:00 lunch
14:00-17:30 Quantum Espresso Hands-on 1 Paolo Giannozzi, Nicola Bonini

9:00-10:00 Density-functional Perturbation Theory Paolo Giannozzi
10:00-11:00 DFPT: Phonons - Paolo Giannozzi
11:00-11:30 coffee
11:30-12:30 DFPT: Magnetic Resonance - Jonathan Yates
12:30-14:00 lunch
14:00-17:30 Quantum Espresso Hands-on 2 Nicola Bonini, Paolo Giannozzi

18:00-19:30 Poster Session

9:00-10:00 Maximally Localised Wannier Functions - Jonathan Yates
10:00-11:00 MLWF: Transport and model Hamiltonians - Arash Mostofi
11:00-11:30 coffee
11:30-12:30 Wannier interpolation - Jonathan Yates
12:30:14:00 lunch

14:00-17:30 Wannier90 Hands-on - Arash Mostofi, Jonathan Yates

9:00-10:00 LMTO ASA - Mark van Schilfgaarde
10:00-11:00 LMTO FP - Mark van Schilfgaarde
11:00-11:30 coffee
11:30-12:30 LMTO - practical aspects - Mark van Schilfgaarde
12:30-14:00 lunch
14:00-17:30 LMTO Hands-on - Mark van Schilfgaarde


9:00-10:00 GW - Andrea Marini
10:00-11:00 Overview of methods - Feliciano Guistino
11:00-11:30 coffee
11:30-12:30 GW and the Yambo code - Andrea Marini
12:30-14:00 lunch
14:00-17:30 Yambo Hands-on - Andrea Marini


Electronic Structure: Basic Theory and Practical Methods - Richard M. Martin CUP 2004