SIESTA School sponsored by MaX Center of Excellence
Barcelona Supercomputing Center, May 23-26, 2017
Day 1 PRESENTATION 9:00-12.30 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 14:00-17:00: AG/DSP: Setup of the code ; simple exercises of basic executions and visualizations, including overview of pseudopotential and basis set generation Day 2 9:00-12.30: RR: Convergence issues SM: Solvers: diagonalization, O(N), OMM, PEXSI. Parallelization issues. RC: Spin-Orbit PRACTICAL SESSIONS 14:00-17:00: AG/DSP/RC: Continuation of basic examples and visualizations, including spin-orbit SM: Solver examples and simple examples of parallel execution Day 3 9:00-12.30: 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 14:00-17:00: MF: Molecular dynamics: brief examples and analysis AG/AP: Postprocessing (DOS, (fat)band structures, charge density plotting, bonding analysis...) Day 4 9:00-12.30: AP: Calculation of lattice vibrations: frozen phonons and molecular dynamics PO: Quantum electronic transport: Basic formalism PO: Quantum electronic transport: TranSIESTA PRACTICAL SESSIONS 14:00-17:00: 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