ASESMA 2010 – Program

(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)

Pictures taken during the School.

First week

Monday, 19 July
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 July

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 July

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 July

(*) 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 July

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 July

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 July

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 July

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 July

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 July

(*) 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