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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 <em style="margin: 0px;
padding: 0px;">XVII International workshop on Computational
Physics and Materials Science: Total Energy and Force Methods</em>,
to be held at ICTP from January 15 to January 17, 2015.<br>
<br>
For additional information and registration visit
<a class="moz-txt-link-freetext"
href="http://indico.ictp.it/event/a14257/">http://indico.ictp.it/event/a14257/</a>
<br>
<br>
Deadline for registration: 30/10/2014
<br>
<br>
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<br>
<br>
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
precision.
<br>
<br>
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
distribution.
<br>
<br>
Objectives of the workshop are:
<br>
· Enabling participants to close the gap between theory and
implementation of Kohn-Sham DFT
<br>
· 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,
<br>
· Analyzing existing post-processing extensions to acquire
experience about most common strategies for achieving a modular,
extensible and reusable new features.
<br>
· 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.
<br>
· Expanding and consolidating a community of researchers who are
comfortable with the internal workings of a complex software for
electronic structure calculations.
<br>
<br>
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
<br>
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.
<br>
<br>
Participation
<br>
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.
<br>
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.
<br>
<br>
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.
<br>
<br>
Organizers:
<br>
<br>
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)
<br>
<br>
Local Organizer:
<br>
<br>
Ivan Girotto (ICTP)
<br>
<br>
Instructors:
<br>
<br>
Alexander David Hernandez-Nieves (Bariloche Atomic Center,
Argentina)
<br>
Javier Daniel Fuhr (Bariloche Atomic Center, Argentina)
<br>
<br>
Venue: 19-30/01/2015 (Miramare - Trieste, Italy)
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