[Pw_forum] Quantum Espresso Developers' Advanced Training Announcemement
stefano de gironcoli
degironc at sissa.it
Thu Sep 25 18:07:38 CEST 2014
In collaboration with the Quantum ESPRESSO Foundation and CECAM, the
Abdus Salam International Centre for Theoretical Physics (ICTP),
Trieste, Italy, is organizing an Advanced Quantum ESPRESSO Developers’
Training Workshop, to be held in Trieste from January 19 to January 30,
2015. The activity will immediately follow the /XVII International
workshop on Computational Physics and Materials Science: Total Energy
and Force Methods/, to be held at ICTP from January 15 to January 17, 2015.
For additional information and registration visit
Deadline for registration: 30/10/2014
The rapid development of computer technologies, combined with the
current state of 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
Following-up on the previous development training activities organized
in 2013 at ICTP, this advanced training will strongly focus on lowering
the barrier to learn how to program within the Quantum ESPRESSO
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, small group of scientists with
relevant experience in scientific code development. Prior to the event,
all the selected participants are requested to follow 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 an additional,
new feature into the official distribution
of Quantum ESPRESSO. The organizers target a successful event whose
advances will be submitted for publication in a computational physics
peer-reviewed journal, after the completion of the workshop.
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, travel and subsistence expenses of the participants should be
borne by their home institutions. Every effort should be made by
candidates to secure support for their fare (or at least half-fare).
Limited funds are available for some participants, who are nationals of,
and working in, a developing country. There is no registration fee.
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 or similar packages for
electronic structure calculation based on DFT. As the Workshop will be
conducted in English, participants should have an adequate working
knowledge of this language.
Stefano de Gironcoli (SISSA) Paolo Giannozzi (University of Udine) Emine
Kucukbenli (EPFL) Layla Martin-Samos Colomer (University of Nova Gorica)
Ari Paavo Seitsonen (Ecole Normale Superieure)
Ivan Girotto (ICTP)
Alexander David Hernandez-Nieves (Bariloche Atomic Center, Argentina)
Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
Venue: 19-30/01/2015 (Miramare - Trieste, Italy)
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