Linear-scaling ab initio molecular modelling of environmental processes, 15–17 July 2002

Department of Earth Sciences
University of Cambridge
Downing Streer
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.