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ABINIT school on ground state and linear response properties

Pondělí, 02.09.2019 - Pátek, 06.09.2019

Místo: Czech Technical University, Trojanova 13, Prague
Jazyk: English
Pořadatelé: Oddělení dielektrik, Organizing committee

In this 5-days ABINIT school we will teach the capabilities of ABINIT for ground state, linear-response properties and molecular dynamics as well as the most recent advances made in the code: noncollinear magnetism and linear response with magnetic field, PIMD, second-principles MULTIBINIT code. This will give the participants a strong knowledge of how to use the ABINIT capabilities for newcomers but also about the capabilities of the latest developments for more advanced users. In this school we thus propose to focus on the following topics:

  • Ground state properties (electronic density, collinear and non-collinear magnetism, atomic and cell relaxations).
  • Linear response as implemented through the DFPT for atomic, strain, electric and magnetic field perturbations (phonons, Born and magnetic effective charges, dielectric, elastic, piezoelectric, and magnetoelectric tensors, nonlinear electro-optical coefficients, Raman intensities, magnetic susceptibility).
  • Berry phase calculation of the polarization.
  • Applied electric/displacement and magnetic fields.
  • Efficient post-processing of the data with internal tools (Abipy, Agate) and how to analyse displacive phase transitions (symmetry adapted mode, etc).
  • Introduction to the second-principles MULTIBINIT code for crystal simulations of large cells with temperature effects and dynamics.
  • Introduction for efficient use of parallel and highly parallel implementations of ABINIT.

The format of the school will involve theoretical lectures in the morning and application tutorials in the afternoon.