### (as of 24 July 2010)

All days:

07:14-08:15 Breakfast

10:00-10:30 Break

13:00-13:30 Lunch

15:30-16:00 Break

18:00-18:30 Supper

All lectures in Lecture Room, except those marked with (*) in Terminal Room

1.5 hr lectures should be intended 40′+10′(break)+40′

Timings are tentative and subject to last minute changes

Additional material is available to participants at the School’s ftp site (access restricted to participants)

### First week

**Monday, 19 Jul**y

08:30-09:00 Welcome – Overview – Joubert, Green, Turok, Martin, Chetty

09:00-10:00 Classes, properties of materials – Martin

10:30-12:00 Crystals, Bloch Theorem, Bands – Narasimhan

13:30-15:00 Plane wave methods – Narasimhan

(*) 15:30-17:00 Linux for beginners – XMGrace for plotting – Abate (with mentors)

(*) 19:30-21:00 Visualization using XCrysden – in computer lab – Delaney (with mentors)

**Tuesday, 20 Ju****ly**

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

10:30-12:00 DFT cont’d – Joubert

13:30-14:30 Brief introduction to pseudopotentials – Martin

14:30-15:30 How to calculate density (k points) – Narasimhan

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 Ju****ly**

08:30-10:00 Quantum-Espresso – Description of relevant input variables I – Scandolo

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

18:45-19:30 Special topics: How to write a technical paper – Narasimhan

**Thursday, 22 Ju****ly**

(*) 08:30-12:00 Introduction to SCF calculations: handout, simple examples, Si bands, charge density (Hatt)

13:30-15:00 Phonons basic theory- Martin

(*) 15:30-17:00 Silicon charge isosurfaces (Xcrysden) and frozen phonons

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

**Friday, 23 Ju****ly**

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

(*) 15:30-17:00 Calculations in metals – 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 Ju****ly**

08:30-10:00 Magnetic systems – Giannozzi

(*) 10:30-12:00 Calculations in Fe (magnetic, nonmagnetic, bcc, hcp, fcc) – Giannozzi

13:30-14:30 Quiz

15:00- 17:00 Group projects

### Second week

**Monday, 26 Ju****ly**

08:30-09:00 Discussion on metals and on assignement of Friday – Marzari

09:00-10:00 Forces and structural relaxation de Gironcoli

(*) 10:30-12:00 Forces and structural relaxation – de Gironcoli

13:30-15:00 Presentation of projects – Wentzcovitch

(*) 15:30-17:00 Start work on projects – de Gironcoli

19:30-21:00 Discussion on magnetism and on assignment of Saturday,other topics on request – Giannozzi

**Tuesday, 27 Ju****ly**

08:30-10:00 Density-Functional Perturbation Theory – Giannozzi

(*) 10:30-12:00 Phonon calculations – Giannozzi

13:30-15:00 Quasi Harmonic Approximation – Wentzcovitch

(*) 15:30-17:00 Work on projects

19:30-21:00 Electronic to atomistic simulations: Minerals and energy applications – Phuti Ngoepe

**Wednesday, 28 Ju****ly**

08:30-10:00 Presentations by tutors

(*) 10:30-12:00 Advanced DFT functionals, practical aspects – Martin, Marzari

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

19:30-21:00 Minerals and high-pressure physics – Wentzcovitch

**Thursday, 29 Ju****ly**

(*) 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 July**

08:30-10:00 Parallel computing with Quantum ESPRESSO – Giannozzi

10:30-12:00 Parallel computing at CHPC

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