Postdoctoral Position in Computational Materials Science

Join us in designing stable materials for sustainable energy devices with machine-learning-accelerated simulation and modeling.

Work assignments 

The postdoctoral researcher will develop machine-learning accelerated simulations to predict the self-assembly of molecules on materials surfaces and the formation of materials interfaces in hybrid (organic-inorganic) materials for sustainable energy devices. Material interfaces are often the limiting factor for device performance and stability, since they must sustain charge transport while remaining chemically intact. In both photovoltaics and battery technologies, self-assembled monolayers have shown to suppress degradation, while maintaining the transport of electronic and ionic carriers. Resolving the formation of self-assembled monolayers (SAMs), as well as predicting their effect on the transport of charge carriers lies beyond the reach of standard simulation methods.

The material simulations in this postdoctoral position include density functional theory, machine learning potentials, molecular dynamics, and related methods. Your specific tasks are:

• Simulate materials surfaces and SAMs using density functional theory and molecular dynamics
• Develop machine learning potentials to predict SAM formation on solar cell absorber and battery electrode surfaces
• Understand the evolution of the electronic structure under realistic operating conditions
• Contribute to the design of stable material interfaces in sustainable technologies
• Collaborate with experimental and theoretical groups within LOE and its partners

As postdoc, you will principally carry out research. A certain amount of teaching may be part of your duties, up to a maximum of 20% of working hours.

Qualifications

To be qualified for employment as a postdoctoral researcher, you must have been awarded a doctoral degree or have a foreign degree deemed equivalent to a doctoral degree. The degree must have been awarded no later than the date on which Linköping University makes its employment decision.

It is considered advantageous if your doctoral degree was awarded no more than three years before the application deadline. Special circumstances, such as statutory leave, may be taken into consideration.

We are looking for candidates who hold a PhD in:

• Chemistry, Physics, Materials Science or another field that is considered relevant to the project.

Documented experience in one or more of the following areas is considered an advantage:

• Density Functional Theory (DFT),
• Molecular dynamics simulations,
• Machine learning methods for materials modelling,
• Computational materials science,
• Organic or hybrid materials for energy applications.

Great emphasis will be placed on personal qualities and suitability for the position. We are looking for a candidate with strong collaborative skills, excellent analytical abilities, and an interest in interdisciplinary research. Good proficiency in English is a requirement for the position.

The workplace

Join us at the Laboratory of Organic Electronics (LOE) at Linköping University, a world-renowned center for groundbreaking research in bioelectronics, energy devices, printed electronics, and nanooptics using organic materials. Our innovative work focuses on the dynamic coupling of ion and electron movement. At LOE, you’ll be part of a vibrant community of over 150 researchers, including professors, senior and junior scientists, and fellow PhD students. Our collaborative environment is multidisciplinary, fostering creativity and innovation. ( http://liu.se/loe). You will work within the Materials Science group, part of the Theory & Modelling unit, with Assistant Professor Waldemar Kaiser as your main supervisor.

Read more: https://wise-materials.org

The employment

This is a full-time, fixed-term employment for two years, with the possibility of extension up to a total maximum of three years.

Starting date during Winter 2026 or by agreement.

This recruitment is connected to the Wallenberg Initiative Materials Science for Sustainability (WISE, https://wise-materials.org). WISE, funded by the Knut and Alice Wallenberg Foundation, is the largest-ever investment in materials science in Sweden and encompasses major efforts at Sweden’s foremost universities over the course of 12 years. The vision is a sustainable future through materials science.

All early-stage researchers recruited into the WISE program will be a part of the WISE Research School https://wise-materials.org/research-school/ an ambitious nationwide program of seminars, courses, research visits, and other activities to promote a strong multi-disciplinary and international network between PhD students, postdocs, researchers, and industry.

Salary and employment benefits

The salary of postdoctoral researchers is determined according to a locally negotiated salary progression. Normal starting salary for opur Postdocs is 43 700 SEK/month.

As an employee of Linköping University, you are entitled to the following benefits:

• Paid vacation (28 workdays per year, corresponding to 5 ½ weeks)
• Free access to the Swedish health-care system (full health-care coverage)
• Paid maternity / paternity leave (up to 390 days per child)
• Accrued pension. During your work time in Sweden, you accrue income pension, paid by the employer, which is payable also if you leave Sweden

More information about employment benefits at Linköping University are available at  https://liu.se/en/work-at-liu/employee-benefits. More information on the Swedish social insurance benefits system can be found at https://www.forsakringskassan.se/english/moving-to-working-studying-or-newly-arrived-in-sweden/social-insurance-system    

More information about employment benefits at Linköping University is available here.

Union representatives

Information about union representatives, see Help for applicants.

Application procedure

Apply for the position by clicking the “Apply” button. Your application must be received no later than October 23, 2026. 
 
Applications and documents received after the date above will not be considered.  

We welcome applicants with different backgrounds, experiences and perspectives - diversity enriches our work and helps us grow. Preserving everybody's equal value, rights and opportunities is a natural part of who we are. Read more about our work with: Equal opportunities.




We look forward to receiving your application!





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