The tutorials developed by SIMUNE provide a set of examples introducing Density Functional Theory (DFT) calculations with the SIESTA code. The reader will progressively learn how to perform SIESTA calculations, and how to extract and visualise data from the output. Each tutorial introduces a new feature of DFT calculations emphasizing the scientific value.
Tutorials include scientific background and practical part (pdf), scripts for automated post-processing, examples of input, output files.
Logged-in users can download tutorials T00, T01, T02 and T03.
OUR TUTORIALS
T04 – Atomic Orbital of finite range as a basis set – Basis set convergence T05 – Optimization of material properties – Equilibrium bulk structure T06 – Optimization of material properties – Band Structure T07 – Optimization of material properties – Density Of States (DOS) T08 – Optimization of material properties – Charge Density T09 – Molecular Dynamics in SIESTA T10 – LDA+U Approximation in SIESTA T11 – Real-time TDDFT with SIESTA T12 – How to compute Born Effective Charges with SIESTA T13 – How to visualise molecular orbitals with SIESTA T14 – How to study point defects with SIESTA T15 – How to calculate formation energy of a point defect T16 – Computing Counterpoise Correction T17 – TranSIESTA and TBtrans compilation T18 – TranSIESTA: Basic ConceptsÂ