Postdoctoral Researcher in Electronic Structure Methods and Simulations for Battery-Relevant Interfaces

Uppsala University Department of Chemistry


Postdoctoral Researcher Position in Electronic Structure Methods and Simulations for Battery-Relevant Interfaces

Uppsala University is a comprehensive research-intensive university with a strong international standing. Our mission is to pursue top-quality research and education and to interact constructively with society. Our most important assets are all the individuals whose curiosity and dedication make Uppsala University one of Sweden’s most exciting workplaces. Uppsala University has 46.000 students, 7.300 employees and a turnover of SEK 7.3 billion.

The BIG-MAP project ( is a consortium of 34 academic and industrial partner groups which will be funded by the European Commission for a three-year period, starting 1 September 2020. Within this project, three research groups - at Uppsala University (this position), University of Cambridge, and University of Vienna- will collaborate on the development of first principles methods tailored towards their application to battery-relevant materials (electrodes, electrolytes, and interfaces). We will form a triad  around the theme "From Quantum chemistry to Machine Learning to Battery Materials". The focus of the current position is  the first part, i.e. quantum chemistry modelling of materials and molecules- carried out in close collaboration with the other two groups.

The position is placed at the Department of Chemistry at the Ångström Laboratory.  The host group (  is strongly involved in research on –combinations of– ab initio and semi-empirical quantum-mechanical methods, advanced (reactive) force fields and applications in condensed matter and molecular chemistry. The department conducts education and research of a high international standard in the chemistry field. It has more than 240 employees and a turnover just over 230 million SEK. We have a large number of externally funded research projects, often with international cooperation and we see continued good growth in our subject area. The research is both fundamental and applied.

Work duties: The main duties involved in a postdoctoral position is to conduct research. Teaching may also be included, but up to no more than 20% of working hours. The main focus of the current research project is modelling where we will explore and assess the applicability of various quantum mechanical (QM) approximations to battery interface systems. We will, among other things, create databases of consistent DFT data, suitable for modelling the potential energy surface of the constituent molecules and solids. We will set up, design, and perform QM calculations of varying cost efficiency and accuracy for simulations of equilibrium and redox properties of a broad selection of compounds from materials classes relevant for the BIG-MAP's targets. Together with our collaborators we will work toward a closed-loop scheme: Quantum mechanics force-fields Quantum machine learning, where Uppsala is responsible for the first stage.

Requirements: For employment as postdoc, the applicant should have a PhD exam or an international equivalent within the field of Chemistry, Physics, Materials Science or other for the position relevant fields, within a maximum of three (3) years before the final application date. During certain circumstances, an earlier PhD can be acceptable. Certain circumstances include leave due to illness, maternity leave, in trade unions, etc. 

The assessment of applications is based primarily on the applicant's ability to conduct independent research based on scientific skill. Greater importance will be attached to the quality of individual scientific work, than to the amount of publications. The applicant is expected to have a very good knowledge of written and spoken English.

The applicant is expected to have a solid background in quantum chemistry modelling of materials and molecules as well as a keen interest in acquiring awareness of the capabilities of ML in the context of the tasks led by the Cambridge and Vienna groups. In-depth knowledge of DFT methodology is required as well as working skills in programming/scripting. Reasonable familiarity with molecular quantum-mechanical (QM) calculations, force-field approaches, and molecular dynamics simulations is also expected.

Additional requirements: Familiarity with multi-scale modelling and some ML/AI approaches are a merit.

Consideration will also be given to good collaborative skills, drive and independence, and how the applicant’s experience and skills complement and strengthen the BIG-MAP team as well as the ongoing research within the research group.

Salary: Individual pay.

Starting date: 2020-09-15 or as otherwise agreed.

Type of employment: Temporary position for two years.

Scope of employment: 100 %

For further information about the position please contact: Professor Kersti Hermansson (+46-18-4713767,

Please submit your application by 25 August 2020, UFV-PA 2020/2684.

Are you considering moving to Sweden to work at Uppsala University? If so, you will find a lot of information about working and living in Sweden at You are also welcome to contact International Faculty and Staff Services at ifss@uadm.uu.

Please do not send offers of recruitment or advertising services.

Submit your application through Uppsala University's recruitment system.

Placement: Department of Chemistry - Ångström Laboratory

Type of employment: Full time , Temporary position longer than 6 months

Pay: Fixed salary

Number of positions: 1

Working hours: 100%

Town: Uppsala

County: Uppsala län

Country: Sweden

Union representative: Seko Universitetsklubben

Number of reference: UFV-PA 2020/2684

Last application date: 2020-08-25

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