Department of Earth Sciences
University of Cambridge
Downing Street
Cambridge CB1 3EQ
15-17th July 2002
Programme
| Monday 15 July | |||
| 9:00 | Registration | ||
| 9:30 | VOLKER HEINE | The role of computer experiments in research | |
| 10:30 | Coffee | ||
| 11:00 | EMILIO ARTACHO | Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Theory approach (ppt download, browser version, pdf file) | |
| 12:00 | JAVIER JUNQUERA | Introduction to running siesta (input, output, tools, k-points, SCF...) (ppt download, browser version, pdf file) | |
| 13:00 | Lunch | ||
| 14:30 | Practical session | First run on simple examples | |
| 16:00 | Tea | ||
| 16:30 | Practical session continued | ||
| Tuesday 16 July | |||
| 9:00 | ALBERTO GARCIA | Pseudopotentials | |
| 9:50 | JAVIER JUNQUERA | Basis sets: atomic orbitals (ppt download, browser version, pdf file) | |
| 10:40 | Coffee | ||
| 11:10 | JOSE M. SOLER | Calculation of matrix elements (ppt download, browser version, pdf file) | |
| 12:00 | ALBERTO GARCIA | Pseudopotential and basis generation, Mesh cutoff (pdf file) | |
| 13:00 | Lunch | ||
| 14:30 | Practical session | Prepare pseudos and bases. Quality and transferability | |
| 16:00 | Tea | ||
| 16:30 | Practical session continued | ||
| Wednesday 17 July | |||
| 9:00 | JOSE M SOLER | Linear scaling fundamentals and algorithms (ppt download, browser version, pdf file) | |
| 9:45 | JULIAN GALE | Relaxation and molecular dynamics (ppt download, browser version, pdf file) | |
| 10:30 | Coffee | ||
| 11:00 | JULIAN GALE | Running in Parallel, theory and practice (ppt download, browser version, pdf file) | |
| 11:40 | EMILIO ARTACHO | Running with order-N, and different MD flavours | |
| 12:20 | JOSE M SOLER/ALBERTO GARCIA | Systematics for realistic projects: from Quick & Dirty to converged calculations (ppt download, browser version, pdf file) | |
| 13:00 | Lunch | ||
| 14:30 | Practical session | Realistic problem | |
| 16:00 | Tea | ||
| 16:30 | Practical session continued |
Participants will need two on-line manuals:
• The manual for Atom, the program used to generate pseudopotentials: html version, pdf file;
• The Siesta user manual: html version, pdf file.