Phd Scholarship Within Ai-Driven Automation Of First-Principles Workflows

The Center for Polariton-driven Light-Matter Interactions (POLIMA) at The Mads Clausen Institute, University of Southern Denmark, is seeking a talented and highly motivated PhD student to work within the ADaM project (Autonomous workflows for Data-driven first-principles Modelling). The project will leverage Large Language Models (LLMs) as active software agents to help automate complex materials simulations. These agents will assist with setting up, executing, and optimizing electronic structure workflows, from standard ground-state Density Functional Theory (DFT) calculations to more advanced approaches for excited-state properties, such as GW and Bethe–Salpeter equation (BSE) calculations. The position is funded by an NNF career grant in data science and will be carried out within POLIMA’s theoretical activities. The successful candidate will work under the supervision of Assistant Professor Line Jelver.

The position is available starting 1 May 2026 or as soon as possible thereafter.

The PhD project will focus on developing and testing AI-assisted computational workflows for predictions of both ground- and excited-state material properties, with applications spanning optoelectronics, energy materials, and molecular systems. The student will work on automating key steps in Density Functional Theory (DFT) workflows, such as structural optimization, electronic ground-state determination, and extraction of optical properties. A central part of the work will be to investigate how LLMs can assist in setting up calculations, choosing sensible numerical parameters, and monitoring convergence, thereby reducing the manual effort and expert knowledge normally required. The project combines fundamental concepts from condensed matter physics with scientific computing and modern AI techniques, and includes systematic benchmarking of automated workflows against established simulation approaches to assess accuracy, efficiency, and robustness.

We welcome candidates with a strong background in condensed matter physics, computational chemistry, or related fields. Experience with scientific programming is expected. The ideal candidate is motivated to work at the intersection of physics, artificial intelligence, and research software engineering, and is interested in developing robust, transparent, and sustainable computational tools. Experience with first-principles electronic structure methods, machine learning or high-performance computing will be considered a significant advantage.

POLIMA is a Center of Excellence funded by the Danish National Research Foundation (DNRF) for an initial period of 6 years (2023–2028), with the possibility of a 4-year extension. The center is led by Professor N. Asger Mortensen and currently consists of two Professors, three Assistant Professors, a Lab Manager, two Administrator, and approximately 15 - 20 PhD students, postdocs, and visiting scientists. Several POLIMA researchers have attracted prestigious personal grants, e.g., Villum Investigator, Villum Young Investigator, DFF Sapere Aude, and Marie Sklodowska-Curie Fellowships. Read more on POLIMA’s website .

We offer a competitive and highly collaborative research environment with close interaction between experimental and theoretical activities. You will join a thriving community of researchers and benefit from a strong network of international collaborators. Our work environment is supportive, dynamic, and designed to foster creativity and the development of innovative projects.

We offer:

• A PhD student position in an ambitious and supportive, international research environment.

• A dedicated supervisor research team to support the academic development of the PhD student.

• Access to state-of-the-art computational infrastructure and high-performance computing resources

• A competitive salary and social benefits (e.g., health coverage, parental leave, social security, etc.) ( https://www.sdu.dk/en/om-sdu/international-staff/getting-settled )

POLIMA is located at the University of Southern Denmark in Odense – 1h 15min by train from Copenhagen Airport. The University of Southern Denmark offers dedicated assistance and support with various practical, social, and legal aspects (housing, visa, administration, tax, etc.), especially for international candidates through our international staff office (ISO) and the administrative staff at POLIMA.

For further information and details about the position, application, and the research center, please contact Assistant Professor Line Jelver ( lije@mci.sdu.dk ).

If you experience technical problems, please contact hcm-support@sdu.dk.

Application procedure

Before applying the candidates are advised to read the Faculty information for prospective PhD students and the SDU information on how to apply .

Assessment of the candidates is based on the application material, and an application must include:

• Motivated application.
• Curriculum Vitae.
• Master’s and bachelor’s degree certificates or equivalent, including transcripts of grades (copy of original/official English translation).
• Completed TEK PhD application form for 5+3 applicants. Find the form at the Faculty website .
• Completed TEK PhD form for calculation grade point average. Find the form at the Faculty website .
• An official document describing the grading scheme of the awarding universities (if not Danish).
• Only for applicants from programmes that evaluate thesis/examination project by approved/not approved: An official written assessment of the thesis or dissertation project from the grade giving institution. The statement must clearly state that the candidate has been among the top 30 pct. in the graduation class for the study programme.
• List of publications and maximum 2 examples of relevant publications (in case you have any publications).
• References may be included, you're welcome to use the form for reference letter at the Faculty website .
• A statement/documentation of other qualifications relevant to the position may also be included.

All documents must be in English and PDF format. CPR number (civil registration no.) must be crossed out. All PDF-files must be unlocked and allow binding and may not be password protected.

SUBMISSION GUIDE: Motivated application shall be uploaded under ‘Cover letter’ (max. 5 MB) in the recruitment portal, Curriculum Vitae shall be uploaded under ‘Resume’ (max 5 MB). All other documents shall be uploaded under ‘Miscellaneous documents’ (max 10 files of max 50 MB per file).

The application deadline is March 15, 2026, at 11:59 PM / 23:59 (CET/CEST)

Assessment and selection process

Applications will be assessed by an assessment committee. Shortlisting may be applied, and only shortlisted candidates will receive a written assessment. Read about shortlisting at SDU. Interviews and tests may be part of the overall evaluation. Read about the Assessment and selection process .

Conditions of enrollment/employment

Appointment as a PhD fellow is a 3-year salaried position, and the monthly gross salary incl. pension is 36.608 DKK. If you have relevant postgraduate experience, you may be placed on a higher salary step.

The preferred start date is from 1 May 2026.

Applicants must hold a master’s degree (equivalent to a Danish master's degree) at the time of enrollment and employment. Employment is contingent on enrollment approved by the PhD School. Enrollment will be in accordance with Faculty regulations and the Danish Ministerial Order on the PhD Programme at the Universities (PhD order) . Employment will be in accordance with the collective agreement between the Ministry of Finance and the Danish Confederation of Professional Associations for academics in the state with the associated circular on the job structure for academic staff at Danish universities and the provisions for PhD fellows as described herein as well as the Protocol on PhD fellows signed by the Danish Ministry of Finance and the Danish Confederation of Professional Associations (AC). Further information about salary and conditions of employment. The person employed in the position may, based on a specific individual managerial evaluation, be exempted from time registration, also known as a “self-organizer”.

The University of Southern Denmark wishes our staff to reflect the surrounding community and therefore encourages everyone, regardless of personal background, to apply for the position. SDU conducts research in critical technologies, which, due to the risk of unwanted knowledge transfer, are subject to a number of security measures. Therefore, based on information from open sources, background checks may be conducted on candidates for the position.

Further information for international applicants about entering and working in Denmark. You may also visit WorkinDenmark for additional information.

Further information about The Faculty of Engineering.