Tag Archives: DFT

Report on “ABINIT school on ground state and linear response properties”

Location: Czech Technical University, Prague, Czech Republic

Webpage: http://palata.fzu.cz/abinitschool/index.php?item=home

Dates: 2-9 September 2019.

Organizers: Eric Bousquet (University of Liège), Jiří Hlinka (Institute of Physics, Czech Acad. Sci.), Sabine Koerbel (Trinity College Dublin), Ladislav Kalvoda (Czech Technical University), Marek Paściak (Institute of Physics, Czech Academy of Science), Pavel Márton (Institute of Physics, Czech Academy of Science).

Sponsors: Psi-k Network, Institute of Physics of the Czech Academy of Sciences, University of Liège and Czech Technical University.

The goal of this ABINIT school was to teach the capabilities of the code related to ground state crystal structures (electronic density, structure relaxation, collinear and non-collinear magnetism, polarization from Berry phase, NEB, MD), response to external fields (electric and displacement field, Zeeman magnetic field) and properties obtained from linear response density functional perturbation theory (DFPT: phonons, dielectric constant, elastic and piezoelectric constants, Born effective charges, non-linear electro-optical coefficients, Raman intensities). New postprocessing techniques and tools were also tough (qAgate, Abipy, phonon projections), a preliminary introduction to the MULTIBINIT second-principles code developed aside to ABINIT to perform larger scale MD and parallelization of the code were also given.

The program consisted on 12 theoretical lectures of one hour, 3 short lectures of 30 minutes regarding the postprocessing tools, 9 practical tutorials of 1.5 hours and a session of one hour were each candidate can discuss his personal projects he wants to make with ABINIT. All the lectures and special tutorials not present on the ABINIT website can be found on the school website as pdf or zip files and will be accessible to any future person interested by them.

The lectures were given by a total of 8 different speakers:

– Xavier Gonze (Université Catholique de Louvain, Belgium)

– Fabio Finocchi (Pierre and Marie Curie University – Paris 6, France)

– Marc Torrent (CEA-DAM, Paris, France)

– Philippe Ghosez (Université de Liège, Belgium)

– Eric Bousquet (Université de Liège, Belgium)

– Gregory Geneste (CEA-DAM, Paris, France)

– Boris Dorado (CEA-DAM, Paris, France)

– Marcus Schmitt (Université de Liège, Belgium)

A total of 33 participants assisted to the school and they were coming from very diverse place in the world: Algeria, Belgium, Canada, Czech Republic, Germany, Ireland, Republic of Korea, Poland, Ethiopia, France, Luxembourg, India, Saudi Arabia, Spain, Switzerland, Sweden, UK and USA. This shows the global international interest of the school and its success.

A social diner has been organized on the 5th of September at the Pivovarsky brewery with visit of the micro-brewery and the tasting of 8 different beers produced locally.

All the student having given their feedback said to have been very satisfied or satisfied by the school and its organization and that they learned a lot even in topics they were familiar with.

Scientific report of the international workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’

Group photo.
CECAM-HQ-EPFL, Lausanne, Switzerland, 26-29 September 2017

Organizers:  Carlos L. Benavides-Riveros (Martin-Luther Universität Halle-Wittenberg, Germany), E. K. U. Gross (Max Planck Institute of Microstructure Physics, Germany), Miguel A. L. Marques (Martin-Luther Universität Halle-Wittenberg, Germany), and Christian Schilling (University of Oxford, United Kingdom).

Sponsors:  CECAM, Psi-k and Max Planck Institute of Microstructure Physics.

Summary

This international workshop discussed and explored new aspects and challenges in Reduced Density Matrix Functional Theory (RDMFT). The main aim was to bring together leading experts in the field to address and carefully discuss open challenges in RDMFT such as implementations of 1-particle symmetries, extensions to open-shell atoms and molecules, time-evolution, temperature dependency and new insights about RDMFT from recent progress on the 1- and 2-body N-representability problems and density matrix renormalization group. The list of speakers was carefully chosen to include experts in various disciplines required for the accomplishment of the proposed scientific program. To maximize the success of the workshop, we asked all speakers to provide rather informal and interactive presentations. We also asked them to share their slides and other supplemental materials with all the participants in advance, allowing them to prepare the workshop accordingly. This ‘homework’ enabled not only fruitful and stimulating scientific discussions, but also more involved questions. Continue reading Scientific report of the international workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’