day4-exercises.rst

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Day 4: SIESTA II

Molecular Dynamics with SIESTA

Practical session led by Dr. Ernane de Freitas (ICN2).

Tutorials covered:

• Molecular Dynamics. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day4-Thu/01-MolecularDynamics
  

Introductory slides available here: :download:`SIESTA-MD.pdf </Day-4/SIESTA-MD.pdf>`.

Analysis tools

Practical session led by Dr. Miguel Pruneda (CINN-CSIC).

Tutorials covered:

• Analysis tools. Files available at:

  /leonardo_work/EUHPC_TD02_030/siesta-tutorials/day4-Thu/02-Analysis
  

Introductory slides available here: :download:`SIESTA-Analysis_tools.pdf </Day-4/SIESTA-Analysis_tools.pdf>`.

Features available in SIESTA: spin-orbit couplings, TranSIESTA, and others

Lecture by Dr. Nick Papior (Technical University of Denmark).

Slides available here: :download:`SIESTA-Features.pdf </Day-4/SIESTA-Features.pdf>`.

Pushing the boundaries of SIESTA: accelerated and massively parallel solvers

Practical session led by Dr. Alberto García (ICMAB-CSIC).

Tutorials covered:

• ELSI-ELPA.
• ELSI-PEXSI.

Files for the tutorial:

/leonardo_work/EUHPC_TD02_030/siesta-tutorials/day4-Thu/03-SiestaSolvers

Slides available here: :download:`SIESTA-Solvers.pdf </Day-4/SIESTA-Solvers.pdf>`.