Efficient density-functional calculations with atomic orbitals: a hands-on tutorial on the SIESTA code, Lyon, 18-22 June 2007

Organized and supported by "CECAM". http://www.cecam.org

Link to tutorial page in CECAM

Exercises: (Zip)

First day (18 June):

  1. Introduction: Computer simulations and their role in research (A. García)  (ppt download) (pdf download)
  2. Fundamentals: the quantum-mechanical many-electron problem and the Density Functional Approach (J.Junquera)  (ppt download) (pdf download)
  3. Brief Introduction to SIESTA (A. García)  (ppt download) (pdf download)
  4. Introduction to the execution of SIESTA (E. Anglada)  (ppt download) (pdf download)
  5. Introduction to the output of SIESTA in xml format (T. White)

Second day (19 June):

  1. Pseudopotentials (A. García) (ppt download) (pdf download)
  2. Atomic orbitals of finite range as basis sets (J. Junquera) (ppt download)(pdf download)
  3. How to test and generate pseudopotentials (A. García) (ppt download) (pdf download)
  4. How to test and generate basis sets (E. Anglada) (ppt download) (pdf download)

Third day (20 June):

  1. Code structure: calculations of matrix elements of H and S (J. Junquera) (ppt download) (pdf download)
  2. Linear scaling fundamentals and algorithms and How to run with linear scaling solvers (P. Ordejón)  (ppt download) (pdf download)
  3. Systematic convergence for realistic projects (D. Sanchez-Portal) (ppt download) (pdf download)

Fourth day (21 June):

  1. Molecular Dynamics in different ensembles. Geometry relaxations and vibrational spectra (M. Fernandez-Serra) (ppt download)(pdf download)
  2. Practicalities about Molecular Dynamics (M. Fernandez-Serra) (ppt download)(pdf download)
  3. Introduction to TranSiesta (P. Ordejón) (ppt download) (pdf download)
  4. The parallelization of Siesta: compiling and running in parallel (T. White) (pdf download)

Fifth day (22 June)
  1. Calculation of optical properties. (D. Sanchez-Portal) (ppt download) (pdf download)
  2. Calculation of polarization properties of insulators (D. Sanchez-Portal) (ppt download) (pdf download)
  3. Output of Siesta in XML format: existing tools for using it and how to use it in with your own tools (T. White) (pdf download)
  4. Analysis, visualization and post-processing tools (A. Postnikov) (pdf download)
  5. And now what? (T. White) (pdf download)
  6. Recapitulation (A. García)  (ppt download) (pdf download)