SIESTA school by the European Centre of Excellence MaX

Other Training

Date: 23/May/2017 Time: 09:00 - 26/May/2017 Time: 18:00

Target group: The school is aimed at students and researchers from different disciplines who already use, or plan to use, SIESTA in their work and who would like to understand its essential foundations and to learn how to apply the code effectively.

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Day 1

PRESENTATION 9:00-13:00

  • AG: Introduction to the role of first-principles calculations
  • RR: DFT and general notions about first-principles codes
  • DSP: Overview of the internals of SIESTA

PRACTICAL SESSIONS 14:00-17:30:

  • AG/DSP: Setup of the code ; simple exercises of basic executions and visualizations, including overview of pseudopotential and basis set generation

Day 2

9:00-13:00:

  • RR: Convergence issues
  • SM: Solvers: diagonalization, O(N), OMM, PEXSI. Parallelization issues.
  • RC: Spin-Orbit

PRACTICAL SESSIONS 14:00-17:30:

  • AG/DSP/RC: Continuation of basic examples and visualizations, including spin-orbit
  • SM: Solver examples and simple examples of parallel execution

Day 3

9:00-13:00:

  • AG: New capabilities of the code. Development roadmap.
  • DSP/RU: DFT+U, TDDFT
  • MF: Calculation of Forces/Stress — Geometry optimization
  • MF: Molecular Dynamics

PRACTICAL SESSIONS 14:00-17:30:

  • MF: Molecular dynamics: brief examples and analysis
  • AG/AP: Postprocessing (DOS, (fat)band structures, charge density plotting, bonding analysis...)

Day 4

9:00-13:00:

  • AP: Calculation of lattice vibrations: frozen phonons and molecular dynamics
  • PO: Quantum electronic transport: Basic formalism 
  • PO: Quantum electronic transport: TranSIESTA

PRACTICAL SESSIONS 14:00-17:30:

  • AP: Lattice dynamics calculations: practical issues
  • PO: How to setup and execute TranSIESTA calculations / Practical calculations of electronic transport

End of Course

AG: Alberto García; RR: Roberto Robles; RC: Ramón Cuadrado; SM: Stephan Mohr; MF: Marivi Fernández-Serra; AP: Andrei Postnikov; PO: Pablo Ordejón; DSP: Daniel Sánchez-Portal; RU: Rafi Ullah; JJ: Javier Junquera