About the position
Postdoc in first-principles modelling and machine-learned force fields for correlated disorder in energy materials
The Center for Sustainable Energy Materials (CENSEMAT) at the Department of Chemistry, Aarhus University, invites applications for a 24-month postdoctoral position in computational materials chemistry.
The successful candidate will be employed by Aarhus University and primarily stationed in the Research Unit of Theoretical Chemistry at the Institute of Materials Chemistry, TU Wien, in the group of Prof.
Georg Madsen, with regular shorter research stays at Aarhus University.
The project combines density functional theory (DFT), machine-learned force fields and atomistic simulations to uncover how correlated structural disorder controls transport and other functional properties in energy materials.
Project description
The postdoc will develop atomistic models that connect local chemical environments and correlated disorder to thermodynamic stability and transport.
Develop, train, validate and benchmark machine-learned interatomic force fields for multicomponent inorganic energy materials.
Investigate how defects and correlated disorder affect ion-migration, lattice vibrations and thermal transport, including calculations of relevant migration pathways and energy barriers.
Documented experience in developing, training, evaluating and validating machine-learned interatomic force fields for atomistic simulations.
A publication record appropriate to career stage that demonstrates the ability to conduct and communicate independent computational research.
The Center for Sustainable Energy Materials (CENSEMAT) is a Center of Excellence funded by the Danish National Research Foundation and based at Aarhus University.
Its ambition is to develop sustainable materials for energy conversion and storage by treating correlated structural disorder as a design parameter.
The position will also be integrated into the wider CENSEMAT research environment at Aarhus University, allowing computed models and predictions to be tested directly against advanced experimental characterisation.
The position offers an unusual opportunity to work across two strong and complementary research environments.
Regular shorter research stays at the Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark, are an integral part of the position.
Aarhus University’s ambition is to be an attractive and inspiring workplace for all and to foster a culture in which each individual has opportunities to thrive, achieve and develop.
Aarhus University offers a broad variety of services for international researchers and accompanying families, including relocation service and career counselling to expat partners.
Aarhus University also offers a Junior Researcher Development Programme targeted at career development for postdocs at AU.
At the Faculty of Natural Science at Aarhus University, we strive to support our scientific staff in their career development.
What you’ll bring
- Strong documented experience with first-principles calculations of solids using DFT, including the generation and management of ab initio reference databases for training of machine-learned models.
- Documented experience in developing, training, evaluating and validating machine-learned interatomic force fields for atomistic simulations.
- Substantial experience with molecular dynamics and lattice-dynamical or phonon calculations for complex, defect-containing or disordered solids.
- Strong scientific programming skills and experience with Linux-based high-performance computing, automated workflows and reproducible data analysis; proficiency in Python or a comparable language is expected.
- Experience with one or more of the following will be considered an advantage: active-learning strategies for force-field construction, Green-Kubo or Boltzmann-transport methods, defect thermodynamics, and simulation-experiment integration for disordered materials.
- Further information on qualification requirements and job content may be found in the Memorandum on Job Structure for Academic Staff at Danish Universities.
At a glance
- Position type
- Postdoc
- Institution
- Aarhus University
- Department
- Department of Chemistry
- Research group
- Not stated
- Location
- Denmark, DK
Australia, AU - Supervisor / contact person
- Prof. Georg Madsen, Professor Georg Madsen's Research Unit, Professor Dorthe Bomholdt Ravnsbæk
- Funding
- Salaried
The Center for Sustainable Energy Materials (CENSEMAT) is a Center of Excellence funded by the Danish National Research Foundation and based at Aarhus University.
Formalities and salary range
Salary and terms as agreed between the Danish Ministry of Taxation and the Confederation of Professional Unions at basic salary steps 4-8. - Duration
- Not stated
- Expected start
- Not stated
- Vacancy reference
- Not stated
Research focus
- Discipline
- Materials Science, Chemistry, Physics
- Research area
- Batteries, Electrochemistry
- Methods
- DFT, Molecular dynamics (MD), Synthesis, Spectroscopy, Microscopy
- Software
- Python
Dates to know
- Listed on FOSS Positions
- 18 Sep 2026
- Original advertisement date
- Not stated in the source
- Application deadline
- 30 Sep 2026 · 23:59 Timezone not stated. Check the original advert.
- Priority review date
- Not stated
- Last checked
- 18 Sep 2026
- Last updated
- 18 Sep 2026
Deadline: Wednesday 30 Sep 2026 at 23:59 CEST
How to apply
Apply
All qualified candidates are encouraged to apply regardless of personal background. Aarhus University views equality and diversity as assets and aims to provide an inclusive environment in which each individual can thrive and develop.
Application procedure
The application must be in English and include a curriculum vitae, degree certificate, a complete list of publications, a statement of future research plans and information about research activities, teaching portfolio and verified information on previous teaching experience (if any). Guidelines for applicants can be found here.
The application must be submitted via Aarhus University’s recruitment system, which can be accessed under the job advertisement on Aarhus University's website.
Questions about application and proces
Apply
How to apply for academic positions
https://candidate.hr-manager.net/ApplicationInit.aspx?DepartmentId=20310&MediaId=5373&ProjectId=168257&SkipAdvertisement=true&cid=3010
Contact: dorthe@chem.au.dkhr.nattech@au.dk
Original sources
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