Software Scientist in the field of First-principles Materials Modelling
Utrecht University

Software Scientist in the field of first-principles materials modelling (0.8 - 1.0 FTE)


Job description

In this position, you will be part of two groups within the Department of Chemistry: the Condensed Matter and Interfaces (CMI) and Materials Chemistry and Catalysis (MCC). In the Condensed Matter and Interfaces group we develop and use first-principles (Density Functional Theory) software to predict the electronic, magnetic, topological, spectroscopic and quantum properties of Quantum Materials and their possible exploitation in future nanoelectronic devices. In the Materials Chemistry and Catalysis group we develop and use first-principles and model Hamiltonian software to describe the electronic, magnetic, spectroscopic and catalytic properties of Energy Materials and their possible exploitation as battery and catalyst systems using machine learning techniques.


The theoretical work is performed in synergy with experimental investigation of the same materials. Software development is an essential tool to perform cutting edge research and to be used to train next-generation students in the design of Quantum and Energy Materials.


In this position you get the opportunity to join an exciting and very driven international team at the forefront of research in the field of Quantum Materials design. You will join the Debye Institute of Nanomaterials Science in Utrecht, and closely collaborate with PhD students and post-doctoral researchers with interdisciplinary background (physicist, chemists, material scientists, computer scientists). The position will allow you to learn and build strong competences on technological aspects related to scientific software engineering, development and deployment.


In this position you will be responsible for developing, testing, documenting, and maintaining first-principles open-source software to computing quantum materials. You are the local software expert and technical manager and coordinate local software development with the international team of core-developers of SIESTA or YAMBO. In addition, you support the team members in the advanced use of (first-principles) software, such as SIESTA, QuantumEspresso, Abinit, YAMBO, VASP, Quanty and machine learning codes (e.g., The Atomic Energy Network (ænet) or others). In this position you also will:

  • Train and assist team members in managing their data and making them publicly accessible.
  • Participate in managing local hardware resources, Linux system administration and installation of scientific software. You co-write applications to access national (surfSARA) and European (PRACE) High-Performance Computing resources.
  • Develop and maintain tutorials and educational materials on first-principles simulations of Quantum Materials, within the Materials for the quantum age (QuMAT) project.
  • Interface machine learning codes with experimental equipment and code user-friendly interfaces for spectroscopic analysis, machine learning and electronic structure calculations.


If desired, you can incorporate scientific research challenges in your efforts.



We are looking for a candidate to complement our team on a personal as well as a professional level. You are able to think critically, act pro-actively and have a problem-solving focus. You are collaborative, enjoy working in a team and like to share your expertise with colleagues to address cutting edge research problems in the field of Quantum Materials. Next to this, you will have the following qualifications:

  • a PhD (or you will soon obtain it) in physical sciences (e.g. Physics, Chemistry or Materials Science/Engineering) and international academic research experience (research stays abroad, or equivalent);
  • proven in-depth computer knowledge: software development (Fortran, C/C++, Python) in large scale projects, parallel programming and/or programming on graphic cards, design/use workflows for high-throughput atomistic simulations, create/use curated databases;
  • strong and proven experience in performing first-principles materials simulations on High-Performance Computing systems (for instance, with SIESTA, QuantumEspresso, Abinit, Yambo);
  • familiarity with the mathematical background for the computation of non-equilibrium many-body phenomena (first and second quantization, Green’s Function method, Feynman diagrams, …);
  • ability in preparing teaching materials for first-principles Quantum Materials simulations, and support hands-on practical sessions;
  • proficiency in English, both in writing and speaking.



We offer:

  • a position for a year (0.8 - 1.0 FTE) with the prospect of permanent employment, upon mutual agreement;
  • flexible starting date;
  • a full-time gross salary from €4,490 in scale 10;
  • depending on performance, a career progression is envisioned from scale 10 to 12 (based on the Collective Labour Agreement Dutch Universities);
  • 8% holiday bonus and 8.3% end-of-year bonus;
  • A pension scheme, partially paid parental leave, and flexible employment conditions based on the Collective Labour Agreement Dutch Universities.


In addition to the employment conditions laid down in the CAO for Dutch Universities, Utrecht University has a number of its own arrangements. For example, there are agreements on professional development, leave arrangements and sports. We also give you the opportunity to expand your terms of employment via the Employment Conditions Selection Model. This is how we like to encourage you to continue to grow.


More information about working at the Faculty of Science.


About the organisation

The Department of Chemistry is renowned as a world class center of excellence and innovation in both research and education, fully resourced and equipped with state-of-the-art technological platforms. Research and education form an integrated whole and all our researchers are involved in teaching alongside their research programmes and commitments. Vice versa, all our students are involved in cutting-edge research right from the very beginning. Our undergraduate students are enrolled in a general Chemistry BSc programme or an interdepartmental programme on Molecular and Biophysical Life Sciences, which prepare them for MSc programmes like those on Nanomaterials Science or Molecular and Cellular Life Sciences at UU. Research in our department develops around two strategic themes; Life Science is studied in the Bijvoet Centre for Biomolecular Research and Sustainability in the Debye Institute for Nanomaterials Science.


The Condensed Matter and Interfaces group is leading a Netherlands-wide 10-year programme “Materials for the quantum age – QuMAT” whose aim is to design and create the materials that will enable future quantum technology. You will be part of this collective effort. Close synergies with our national and international research collaborators are foreseen.


At the Faculty of Science, there are 6 departments to make a fundamental connection with: Biology, Chemistry, Information and Computing Sciences, Mathematics, Pharmaceutical Sciences, and Physics. Each of these is made up of distinct institutes that work together to focus on answering some of humanity’s most pressing problems. More fundamental still are the individual research groups – the building blocks of our ambitious scientific projects. Find out more about us.


Utrecht University is a friendly and ambitious university at the heart of an ancient city. We love to welcome new scientists to our city – a thriving cultural hub that is consistently rated as one of the world’s happiest cities. We are renowned for our innovative interdisciplinary research and our emphasis on inspirational research and excellent education. We are equally well-known for our informal atmosphere and the can-do mentality of our people. This lively and inspiring academic environment attracts professors, researchers and PhD candidates from all over the globe, making both the University and the Faculty of Science a vibrant international and wonderfully diverse community.


Additional information

If you have any questions that you’d like us to answer, please contact: 

Do you have a question about the application procedure? Please send an email to



Everyone deserves to feel at home at our university. We welcome employees with a wide variety of backgrounds and perspectives. If you have the expertise and the experience to excel in this role, then simply respond via the “Apply now” button!
Please enclose:

  • your letter of motivation;
  • your curriculum vitae.


If this specific opportunity isn’t for you, but you know someone else who may be interested, please forward this vacancy to them.


We strive to hold the first interviews in the week of 27 June and the second interviews in the week of 4 July.


The application deadline is 14 June 2022.

If you apply for this position please say you saw it on Computeroxy


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