[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)

Local Organizer:

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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