Advanced Quantum ESPRESSO Developer Training

Workshop 9th December 2013 9 a.m. ICTP (Trieste, Italy)

Web page: http://cdsagenda5.ictp.trieste.it/full_display.php?ida=a13181
Submitter: Luke Goater

In collaboration with the Quantum ESPRESSO Foundation and Theory and Simulation of Materials, EPFL, the Abdus Salam International Centre for Theoretical Physics is organizing an Advanced Quantum ESPRESSO Developers’ Training, to be held at ICTP (Trieste, Italy) from 9 to 20 December 2013.

For additional information and registration visit: http://cdsagenda5.ictp.trieste.it/full_display.php?ida=a13181

Deadline for registration: (9/9/2013)

The rapid development of computer technologies, combined with recent advances in electronic-structure theory, is opening new horizons to computational material science. However, the implementation of groundbreaking ideas requires a significant effort, due to the complexity of the current electronic-structure software. Indeed, innovative developments are often hindered by the steep learning curve required to master the state of the art. On the other hand, overcoming this learning curve is necessary to deliver unique contributions to the field, to fully benefit from the availability of open-source software, and to use these tools to their fullest extent with competence and precision.

Following-up on the previous development training organized in early 2013 at ICTP, this advanced training will strongly focus on lowering the barrier to learn how to program within the Quantum ESPRESSO distribution.

Objectives of the workshop are:

• Enabling participants to close the gap between theory and implementation of Kohn-Sham DFT

• Understanding the fundamentals of the most common codes for electronic-structure calculations, such as the setup of simulation environment and potentials, self-consistent solvers and energy functionals

• Analyzing existing post-processing extensions to acquire experience about most common strategies for achieving a modular, extensible and reusable new features.

• Identifying the major components of the Quantum ESPRESSO distribution that are relevant while designing a post-processing extension, including the phase of integration to the existing code.

• Expanding and consolidating a community of researchers who are comfortable with the internal workings of a complex software for electronic structure calculations.

The event is aimed to a selected group of developers. Participants are expected to follow the (on-line) pre-course material that will be provided to guarantee an adequate preparation to both theoretical and practical aspects of the workshop. Main part of the laboratory session will see participants working closely with world-class experts with the final goal of implementing two additional new features into the official distribution of Quantum ESPRESSO. The organizers target a successful event where the new development will be submitted for publication in a computational physics peer-reviewed journal, after the completion of the workshop.

Participation

Applicants from all countries that are members of the United Nations, UNESCO or IAEA may attend. The accommodation expenses will be covered for all participants staying at the ICTP guest house. As a rule, meals and travel expenses of the participants should be borne by their home institutions. The selection is restricted to people with experience on DFT theory that demonstrate to fulfill the following requirements: good knowledge of Linux shell environment, basic knowledge of FORTRAN programming language, basic knowledge of Quantum ESPRESSO package or similar packages for electronic structure calculation based on DFT. As it will be conducted in English, participants should have an adequate working knowledge of this language. There is no registration fee.

Organizers:

Stefano de Gironcoli (SISSA) Paolo Giannozzi (University of Udine) Emine Kucukbenli (EPFL) Layla Martin-Samos Colomer (University of Nova Gorica)

Internal Organizer: Ivan Girotto (ICTP)