PhD in Materials Science

Join us in developing next-generation, machine-learning accelerated computational models to understand and predict coupled ionic and electronic transport in organic materials for sustainable energy technologies.

Your work assignments

The doctoral student will develop multiscale simulation methods to understand how ions and electronic charge carriers move through organic functional materials. Coupled ionic and electronic transport is central to the operation of many emerging energy technologies, including organic batteries, mixed ionic-electronic conductors, and electrochemical devices. While atomistic simulations can provide detailed information about molecular structure and dynamics, establishing direct links to charge and ion transport across experimentally relevant length and time scales remains a challenge.

This PhD topic falls within the area of computational materials science and focuses on the development of a multiscale modeling framework that combines atomistic simulations with charge transport models. The work will involve the implementation of a delocalized kinetic Monte Carlo method that integrates coupled electronic and ionic transport on parallel high-performance computing infrastructures. Machine-learning techniques will be implemented to accelerate the computation of transition rates and the prediction of rare events. Structural and electronic information feeding the kinetic Monte Carlo model will be generated from molecular dynamics simulations.

• Develop and implement delocalized kinetic Monte Carlo models for electronic charge transport in organic materials.

• Couple charge-transport simulations to molecular dynamics of ion motion and structural dynamics.

• Implementation of the model on high-performance computing infrastructure.

• Investigate the interplay between molecular structure, morphology, ionic transport, and electronic transport across multiple length and time scales

• Develop machine-learning models to accelerate rate calculations and rare event sampling.

• Collaborate with experimental and theoretical groups within LOE and its partners

As a doctoral student, you devote most of your time to doctoral studies and the research projects of which you are part. Your work may also include teaching or other departmental duties, up to a maximum of 20% of full-time.

Your qualifications

You have graduated at Master’s level in (Applied) Physics, Materials Science, a related field, or completed courses with a minimum of 240 credits, at least 60 of which must be in advanced courses in a relevant area. Alternatively, you have gained essentially corresponding knowledge in another way.

We are looking for candidates with a strong interest in interdisciplinary research at the interface of physics, materials science, scientific programming, and energy technologies. Experience in one or more of the following areas is considered an advantage: Scientific programming in C++, Fortran, or related languages; scientific machine learning; Monte Carlo simulations; molecular dynamics simulations.

The successful candidates have strong problem-solving skills, are able to work effectively in a multidisciplinary and international team, and demonstrate excellent communication abilities.

Great emphasis will be placed on personal qualities and suitability.

Your 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.

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

The employment

When taking up the post, you will be admitted to the program for doctoral studies. More information about the doctoral studies at each faculty is available at  Doctoral studies at Linköping University .

The employment has a duration of normally four years’ full-time equivalent. Extension of employment up to five years is based on the degree of teaching and institutional assignment. Further extensions may be granted in exceptional circumstances. You will initially be employed for one year, after which your employment will be renewed for a maximum of two years at a time, depending on your progress through the study plan.

Starting date during Winter 2026/2027 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 doctoral students is determined according to a locally negotiated salary progression.

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 below. Your application must reach Linköping University no later than November 13, 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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