Postdoc in Machine Learning-Accelerated Workflows for Discovery of Novel Water Splitting Catalysts

Monday 10 Jan 22

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The section for Computational Atomic-scale Materials Design (CAMD) at the Technical University of Denmark (DTU), is seeking an outstanding and highly motivated post doc within the area of machine-learning accelerated high-throughput discovery of novel catalysts for (photo)electrochemical water splitting. The position is funded by the NOMAD Center of Excellence under the European Union (

The sustainable production of hydrogen is of paramount importance for a future infrastructure for the production of chemicals and fuels. To this end, (photo-)electrochemical water splitting could become a key technology but remains elusive due to limitations of the currently known materials. The successful candidate will develop automated computational workflows integrating density functional theory (DFT) and machine learning models to search for stable, active, and selective catalysts for the oxygen evolution reaction (OER). A particular focus will be on the application of beyond-DFT methods, such as the RPA, and the integration of machine learning models in the workflow to accelerate and guide the discovery process.   

The work will be carried out at CAMD ( in collaboration the group of Jens Nørskov at DTU ( and other researchers from the NOMAD consortium. 

Responsibilities and tasks
You will:

  • be responsible for development of a simulation workflow for screening potential candidate materials for their potential as OER catalysts
  • perform in-depth electronic structure studies of the most promising catalysts from the screening to unravel the detailed reaction mechanisms.
  • will engage in supervision of students at the Master and PhD levels
  • will contribute to the development maintenance of the CAMD software suite for atomic-scale materials simulations
  • will actively pursue collaborations with relevant experimental groups locally at DTU and internationally

You should have a PhD degree or equivalent in theoretical/computational physics or chemistry. 
The successful postdoc candidate has a solid knowledge of electronic structure theory and its practical application, ideally for modeling of catalytic processes. Good communication abilities in both spoken and written English are a requirement. 

We offer
DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and terms of employment
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is for two years.

The work must be carried out at DTU.

You can read more about career paths at DTU here.

Further information
Should you have any queries regarding the positions, please contact Professors Kristian S. Thygesen,

You can read more about CAMD at

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure
Your complete online application must be submitted no later than 1 February 2022 (Danish time)Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply online", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

  • Application (cover letter)
  • CV
  • Academic Diplomas (MSc/PhD)
  • List of publications

Applications received after the deadline will not be considered.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply.

About DTU Physics
We carry out research in modern physics, especially in four main areas: sustainable energy, materials, quantum technology and biophysics. Our focus is both to acquire greater knowledge about basic scientific problems and to conduct research oriented towards use in societies and companies.

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 12,900 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.