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As a flagship research center in nanoscience and nanotechnology, our mission is to open and explore new frontiers of knowledge at the nanoscale, and bring value to society in the form of new understanding, capabilities and innovation, while inspiring and providing broad training to the next generations of researchers. Our values are Commitment, Collaboration and Transformation.
Our research lines focus on the newly-discovered physical and chemical properties that arise from the behaviour of matter at the nanoscale. ICN2 has been awarded with the Severo Ochoa Center of Excellence distinction for three consecutive periods (2014-2018 and 2018-2022 and 2023-2026). ICN2 comprises 19 Research Groups, 7 Technical Development and Support Units and Facilities, and 2 Research Platforms, covering different areas of nanoscience and nanotechnology.
Job Title: Senior Postdoctoral Researcher
Research area or group: Theory and Simulation Group
Description of Group/Project:
The Theory and Simulation Group has broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials. These include (but are not restricted to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multipurpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic and electronic properties of systems with up to several thousands of atoms. TranSIESTA is an extension of SIESTA that enables the study of electronic transport phenomena in nanoscale devices. SIESTA is widely used by the academic community (about one thousand citations per year), and has been a flagship code of the MaX European Centre of Excellence for exascale computing in Materials Science (www.max-centre.eu) since its inception in 2015. The project will be conducted in close collaboration with other SIESTA developers at the Institute of Materials Science of Barcelona (ICMAB-CSIC) and the Barcelona Supercomputing Centre (BSC-CNS), and in coordination with the developers of the other MaX flagship codes, a shell of leading European HPC centres, and selected European private-sector technological partners. The work at the ICN2 node focuses on using advanced programming tools to turn SIESTA into a lighthouse exascale-oriented application with enhanced scientific capabilities.
Main Tasks and responsibilities:
Design, implementation and testing of new methods and algorithms so that SIESTA can harness the
compute power of the latest generation of (pre-)exascale architectures and tackle novel scientific challenges.
Contribution to the design, implementation and testing of AiiDA-based exascale workflows that employ
SIESTA, thus providing an additional avenue to leverage and saturate exascale performance. (Not all post
holders may undertake this task).
Writing of well-structured, performant, well-documented code.
Review of code written by colleagues.
Preparation of scientific reports, journal articles and software documentation.
Contribution to applications to HPC centres (with a focus on EuroHPC machines) in order to secure the
resources needed for architecture-dependent code development, optimised deployment and benchmarking.
Contribution to SIESTA training events.
Contribution to other activities in the group.
Requirements:
Education:
PhD in Physics, Materials Science, Chemistry, Computer Science, or related disciplines.
Knowledge and Professional Experience:
DFT-based methods.
Scientific programming in Fortran, in MPI/OpenMP-parallelised codes. Knowledge of other
languages (in particular python) and of GPU offloading will be valued but it is not essential.
Familiarity with revision control software.
High Performance Computing.
Experience with High Throughput Calculations will be valued but it is not essential.
Previous experience with SIESTA will be a plus but it is not essential.
Other research and software engineering experience will be considered, and will affect whether
successful candidates receive offers at the "postdoctoral researcher" or the "senior postdoctoral
researcher" level.
Personal Competences:
Strong commitment; attention to detail; demonstrated ability to work with deadlines and manage
conflicting priorities; excellent communication skills; ability to work with highly qualified
professionals with international backgrounds.
Summary of conditions:
Full time work (37,5h/week)
Contract Length: Temporary (until 30/06/27)
Location: Bellaterra (Barcelona)
Salary will depend on qualifications and demonstrated experience.
Support to the relocation issues.
Life Insurance.
Estimated Incorporation date: as soon as possible
How to apply:
All applications must be made via the ICN2 website and include the following:
A cover letter.
A full CV including contact details.
2 Reference letters or referee contacts.
Deadline for applications: 20/10/2025
This contract is part of the grant PCI2022-134972-2, funded by MICIU/AEI/10.13039/501100011033 and by "European Union NextGenerationEU/PRTR".
Equal opportunities:
ICN2 is an equal opportunity employer committed to diversity and inclusion of people with disabilities.
ICN2 is following the procedure for contract of people with disabilities according with article 59 of the Royal Decree 1/2015, of 30 of October.
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