1st Summer School in Theoretical and Computational Chemistry of Catalonia, 25-29 June 2007

"Introduction to electronic structure calculations using SIESTA"

Organized and supported by "Xarxa de Referència en Química Teòrica i Computacional". http://www.xrqtc.cat/xrqtc

Exercises: (Zip)

First day (25 June):

Theory session:
  1. Introduction: Computer simulations, the quantum-mechanical many electron problem and Density Functional Theory (P. Ordejón)  (ppt download) (pdf download
  2. Introduction to the basic execution of siesta (input, output, k-points, SCF, ...) (E. Anglada)  (ppt download) (pdf download)

Second day (26 June):

Theory session:
  1. Pseudopotentials (J. Junquera) (ppt download)
  2. Atomic orbitals of finite range as basis sets (J. Junquera) (ppt download)(pdf download)
  3. Code structure: calculations of matrix elements of H and S (J. Junquera) (ppt download) (pdf download)
  4. Linear scaling fundamentals and algorithms (P. Ordejón)  (ppt download) (pdf download)

Third day (27 June):

Practical session:
  1. How to test and generate pseudopotentials (A. Garcia) (pdf download)

Fourth day (28 June):

Theory session:
  1. Systematic convergence for realistic projects (E. Anglada) (ppt download)
  2. Geometry optimization, molecular dynamics and vibrational spectra (P. Ordejón) (ppt download)

Fifth day (29 June)

Theory session:
  1. Analysis, visualization and post-processing tools (A. Postnikov) (pdf download)
  2. Recap on Basis Sets (P. Ordejón) (ppt download) (pdf download)
  3. The parallelization of Siesta and how to obtain Siesta (E. Anglada) (pdf download)