Integration of ESL modules into electronic-structure codes

The workshop Integration of ESL modules into electronic-structure codes was held in Lausanne February 17 2020 to February 28 2020. It was joined by 21 participants from a large fraction of the electronic structure codes. We had an initial 2 day discussion round followed by coding sessions for 10 days. Discussions were focused on how ESL should proceed in the future and we invite all to join our monthly meetings for a chat, contact us at esl <at> for more information.

Sponsors: CECAM and Psi-K

The workshop was a continuation of a series of workshops in the ESL spirit, see here focused on integrating currently available ESL libraries into existing electronic structure codes.
Some of the goals achieved were:

  • Integration of Psolver into Octopus and SIESTA
  • Improving ESL bundle usability and maintainability. Patches for packages part of the ESL bundle improved the bundles capacity to build more easily.
  • Several bugs found in packages were reported up stream which will eventually go down to the bundle packages (temporary patches are distributed with the ESL bundle).
  • Ensured OMM package has an official release.
  • ELSI-RCI was fully integrated into DFTB+
  • FHI-AIMS integration with LibXC was greatly improved and MGGA can now be used.
  • Preparation of two more ESL bundle packages, abinit-common and libPAW
  • Expand the collaborations of the ESL towards more DFT codes and methodologies

Workshop details, such as the program, participant list and organizers may be found here. The final report will be made available here (not currently available, but will be once a follow-up meeting has finished).

Volker Heine Young Investigator Award

*** Deadline for Applications – 15 April ***

The Volker Heine Young Investigator Award recognizes individuals for their outstanding computational work in the areas covered by the Psi-k mission statement (“…to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions”). There will be one award of 2’500€ and four runner-up prizes of 500€ each.

Young researchers are invited to put themselves forward for the Volker Heine Young Investigator Award. Details of how to apply plus a description of the selection process can be found on the award website. The deadline for applications is 15 April 2021.

Under normal circumstances the selected finalists would have presented their work during the Psi-k Conference. However, with the postponement of the Conference to 2022 the finalists will now present at a special Volker Heine Award Ceremony online seminar on 9 September 2021.

We look forward to receiving your applications for this prestigious award.