Monday, 19 Jul

08:30-09:00 Welcome - Overview - Joubert, Green, Turok, Martin, Chetty
09:00-10:00 Classes, properties of materials - Martin [Slides, and Video]
10:30-12:00 Crystals, Bloch Theorem, Bands - Narasimhan [Slides, and Video- first 10' missing]

13:30-15:00 Plane wave methods - Narasimhan [Slides, and Video- first 20' missing]
(*) 15:30-17:00 Linux for beginners - XMGrace for plotting - Abate (with mentors) (Lecture notes on Linux and on Xmgrace including examples)
(*) 19:30-21:00 Visualization using XCrysden - in computer lab - Delaney (with mentors) (Lecture material on Xcrysden )


Tuesday, 20 Jul

08:30-10:00 Start with short review first day DFT- Kohn-Sham equations Various functionals including spin, and forms that will be used in projects - discussion of level of accuracy - Joubert [Lecture notes]
10:30-12:00 DFT cont'd - Joubert

13:30-14:30 Brief introduction to pseudopotentials - Martin [Slides]
14:30-15:30 How to calculate density (k points) - Narasimhan [Slides]
16:00-17:00 Forces - moving atoms - stress - Scandolo
19:30-21:00 Taking stock of where we are at this point - QUIZ time!


Wednesday, 21 Jul

08:30-10:00 Quantum-Espresso - Description of relevant input variables I - Scandolo [Slides in ppt, or pdf]
10:30-12:00 Quantum-Espresso - Description of relevant input variables II - Scandolo

(*) 13:30-17:00 Introduction to SCF calculations: handout/assignment including convergence tests (cut-off, k-points) and equation of state [Files, Supercell1, Supercell2] (Delaney)
18:45-19:30 Special topics: How to write a technical paper - Narasimhan


Thursday, 22 Jul

(*) 08:30-12:00 Introduction to SCF calculations: handout, simple examples, Si bands, charge density [Files]. For extra exercise: Pseudopotential for Ga. (Hatt)

13:30-15:00 Phonons basic theory [slides 1, slides 2] - Martin
(*) 15:30-17:00 Silicon charge isosurfaces (Xcrysden) and frozen phonons [Instructions; Si.sample.in; Si.rho.in ] (Delaney)

19:30-21:00 Special topics: High pressure experiments - Amy Lazicki


Friday, 23 Jul

08:30-09:00 Discussion of assignment of Thursday - Scandolo
(*) 9:00-12:00 Group projects

13:30-15:00 Metals: k-points, broadening - Marzari [Slides]
(*) 15:30-17:00 Calculations in metals [Files] - Marzari
19:30-21:00 Special topics: "Overview of CHPC Technical and Research Activities: Opportunities for Africa", Daniel Moeketsi, Center for High Performance Computing (CHPC), Cape Town


Saturday, 24 Jul

08:30-10:00 Magnetic systems [slides] - Giannozzi
(*) 10:30-12:00 Calculations in Fe (magnetic, nonmagnetic, bcc, hcp, fcc)[Instructions, Files]- Giannozzi

13:30-14:30 Quiz [solutions]
15:00- 17:00 Group projects

Monday, 26 Jul

08:30-09:00 Discussion on metals and on assignement of Friday - Marzari
09:00-10:00 Forces and structural relaxation [slides_1, slides_2]- de Gironcoli
(*) 10:30-12:00 Forces and structural relaxation [Files_1, Files_2]- de Gironcoli

13:30-15:00 Presentation of projects [slides ]- Wentzcovitch
(*) 15:30-17:00 Start work on projects [SiO2, Files-SiO2] - de Gironcoli
19:30-21:00 Discussion on magnetism and on assignment of Saturday, other topics on request - Giannozzi


Tuesday, 27 Jul

08:30-10:00 Density-Functional Perturbation Theory [slides]- Giannozzi
(*) 10:30-12:00 Phonon calculations [files 1, instructions 1, files 2, instructions 2] - Giannozzi

13:30-15:00 Quasi Harmonic Approximation [slides]- Wentzcovitch
(*) 15:30-17:00 Work on projects
19:30-21:00 Electronic to atomistic simulations: Minerals and energy applications - Phuti Ngoepe


Wednesday, 28 Jul

08:30-10:00 Presentations by tutors

(*) 10:30-12:00 Advanced DFT functionals, practical aspects [slides 1, slides 2]- Martins, Marzari

(*) 13:30-17:00 Work on projects
19:30-21:00 Minerals and high-pressure physics [slides ]-Wentzcovitch


Thursday, 29 Jul

(*) 08:30-12:00 Work on projects

(*) 13:30-15:00 Discussion of projects
15:30-17:00 Extra topics, to be decided on the basis of students' requests

19:30-21:00 Awards, open discussion on students' projects


Friday, 23 Jul

08:30-10:00 Parallel computing with Quantum ESPRESSO [Slides] - Giannozzi

10:30-12:00 Parallel computing at CHPC

(*) 13:30-17:00 Work on projects