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: 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: 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: 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: SIESTA-Solvers.pdf.