Two Doctoral/ Postdoctoral Position 1) in high-throughput materials discovery 2) HPC/HPDA software engineering

Updated: 17 days ago

The Ecole polytechnique fédérale de Lausanne (EPFL) is one of the most dynamic university campuses in Europe and ranks among the top 20 universities worldwide. The EPFL employs 6,000 people supporting the three main missions of the institutions: education, research and innovation. The EPFL campus offers an exceptional working environment at the heart of a community of 16,000 people, including over 10,000 students and 3,500 researchers from 120 different countries.

Your mission :
Position 1 – High-throughput materials discovery: The successful candidate will be involved in materials discovery projects that involve the development of new capabilities dedicated to the automated calculation of advanced materials properties.

Position 2 – Convergence of HPC/HTC/HPDA on exascale machines: The successful candidate will be involved in implementing new features in AiiDA, focusing on its scalability towards exascale systems, and in particular on calculation throughput and on unlocking seamless management and analysis of large amounts of interconnected data.

Main duties and responsibilities include :
Position 1 – High-throughput materials discovery

: Typical tasks will involve computing novel properties – from thermodynamics to spectroscopies; enabling novel methods; increasing the automation and robustness of the calculations; automatic optimisation of parallelisation parameters to maximise performance of the simulation codes on next-generation exascale architectures.

Position 2 – Convergence of HPC/HTC/HPDA on exascale machines: Possible tasks will include object-store integration, advanced data sharing capabilities, or improved deduplication of data in the file repository and in the database. This position will involve also code maintenance and releases (for AiiDA core or the AiiDA-Quantum ESPRESSO plugins), AiiDA user support, and deployment using various technologies (PYPI, conda, docker, virtual machines via ansible, …).

Your profile :

  • A background in physics/chemistry/materials science. Position 1 requires demonstrated expertise with electronic-structure methods and computational materials science, at the undergraduate level for a doctoral candidate, and at the PhD level for a postdoctoral candidate. Candidates with a different academic background who can nevertheless demonstrate experience in the domains above are also encouraged to apply.
  • Advanced knowledge of Python (object-oriented programming, class inheritance, …), especially for position 2 .
  • Dedication to work and strong organisational skills, including the ability to work independently, to assess priorities and to manage projects involving multiple partners.

Desirable skills for Position 2

  • A PhD in the domain.
  • Knowledge of software architecture and design (architecture patterns, UML, ...).
  • Experience with managing software projects in a team (code review, agile development, …).
  • Experience with: python coroutines; and/or database systems (e.g. PostgreSQL); and/or handling large amounts of data.

We offer :

Successful candidates will join the group of Nicola Marzari (

) at the École Polytechnique Fédérale de Lausanne, located in Switzerland on the shores of Lake Geneva and in close proximity to the Swiss and French Alps. This multidisciplinary group is at the forefront of development and applications of materials simulations, and leads the pan-Swiss materials consortium MARVEL, a 12-year federal initiative created in 2014 whose aim is to accelerate materials’ design and discovery. Besides the aforementioned MARVEL and MaX projects, the group is involved in several international projects, including the H2020 MarketPlace project (

), the H2020 Intersect project (

), the simulation services for the NFFA (Nanoscience Foundries and Fine Analysis,

), and the swissuniversities P-5 “Materials Cloud” project (

), together with further national, industrial, and computational projects. Outstanding computing facilities are available both on-site and at


(Switzerland) and



Start date :

As soon as suitable candidates are found

Work rate : 100 %

Term of employment :
Fixed-term (CDD)

Work rate :

Duration :

The contracts are initially for 1 year, as required by EPFL, and renewable yearly upon mutual satisfaction. Funding is available for at least 2 years, but the contract can be extended for up to 4 years, depending also on future funding.

Doctoral appointments are prospectively for 4 years, renewable from year to year. Level of employment is 100% on the standard EPFL paygrade.

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