ICMR Summer Program

"First Principles Calculations in Condensed Matter and Nanoscience"
University of California, Santa Barbara, CA USA
August 21 - September 3, 2005

• Density Functional Theory I : R. Martin
• Atoms and pseudopotentials (basics) : S. Narasimhan
• Description of the OPIUM pseudopotential package : E. Walter and A. Rappe

• Density Functional Theory II : R. Martin
(with complementary material)
• Numerical techniques (Kohn-Sham equations, SCF, geometry) : S. Narasimhan
• Plane Waves/k points : U. Waghmare
• The ABINIT package and web site : How to ... ? : Masayoshi Mikami

• Density Functional Perturbation Theory : basics : X. Gonze
• Response to atomic dusplacements and static electric field
  (zone-center phonons, Born effective charges...) : Ph. Ghosez
• Non Linear responses (Electro-optic effect, Raman cross-section ...) : Ph. Ghosez

• Phonon bands, interatomic force constants and thermodynamic quantities : U. Waghmare
• An introduction to Berry phases : U. Waghmare
• Finite Electric Field : I. Souza
• Parallelism : Y. Pouillon

• Electron-phonon interaction : M. Verstraete
• Spin-polarized systems, spin-orbit coupling : G. Zérah
• Exploring the ABINIT sources : Y. Pouillon

• Wavefunction and density analysis (DOS/Bader/Angular momemtum) : M. Côté and M. Verstraete
• Projector-Augmented Wave (PAW) basics : M. Torrent and F. Jollet

• PAW generator : M. Torrent and F. Jollet
• The implementation of the PAW method in ABINIT : M. Torrent and F. Jollet

• GW approximation : theory and implementation : V. Olevano
• linear and non-linear optics : S. Sharma
• Advanced application I : G. Zérah

• Time-dependent density functional theory (optical response of clusters) : X. Gonze
• Response to strain perturbation (elastic constants, piezoelectricity) : D. Hamann
• Advanced application II : M. Côté
• Advanced application III : M. Verstraete