Postdoc in modeling of polaronic and ionic diffusion in battery cathode materials

Updated: about 2 months ago
Job Type: FullTime
Deadline: 04 Mar 2024

19 Feb 2024
Job Information

Technical University Of Denmark

DTU Energy
Research Field

Researcher Profile

First Stage Researcher (R1)

Application Deadline

4 Mar 2024 - 23:59 (Europe/Copenhagen)
Type of Contract

Job Status

Hours Per Week

Offer Starting Date

1 May 2024
Is the job funded through the EU Research Framework Programme?

Is the Job related to staff position within a Research Infrastructure?


Offer Description

The sections for Autonomous Materials Discovery (AMD) and for Atomic-Scale Materials modelling (ASM) at DTU Energy are looking for an outstanding candidate for a postdoc position within the field of quantum mechanical simulations for transfer phenomena at battery interfaces.

Responsibilities and qualifications
The successful candidate will break new ground in developing methodologies to investigate electronic and ionic transfer mechanisms at battery interfaces. By combining Density Functional Theory (DFT) methods with related techniques, such as constraint-DFT (cDFT), ab initio molecular dynamics (AIMD), and Time-dependent DFT (TD-DFT), the candidate will study charge transfer mechanisms as well as chemical reactions at the solid electrolyte interface (SEI) to predict charge transfer properties and elucidate the SEI formation and ionic transfer through the SEI. Candidates interested in machine learning methods could also pursue the development of equivariant graph neural network for electronic scale simulation of battery materials and large-scale deployment of them in Europe's largest CPU+GPU supercomputer.

This position is part of the Horizon Europe project “Capturing Ultrafast Electron and Ion Dynamics in Batteries (UltraBat)”. The successful candidate will thus work in close synergy with experimental experts in batteries (CNRS), core level spectroscopies (DTU Physics, XFEL) vibrational spectroscopies (CNRS), and nuclear magnetic resonance (CNRS). Moreover, the project will be linked to other ongoing projects in the AMD/ASM Sections working on accelerated discovery for clean energy materials, such as BIG-MAP (Battery Interface Genome – Materials Acceleration Platform, ) and BATTERY 2030+ ( ).

The successful candidates should have a PhD degree in physics, chemistry or engineering.

A successful candidate:

  • has good communication skills in English, both written and spoken.
  • is able to work independently and take responsibility for progress and quality of projects.
  • a proved expertise in computational/theoretical physics, chemistry, materials science and related areas.


We offer
DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

Salary and terms of employment
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union.

The period of employment is 2 years. Starting date is 1st May 2024 (or according to mutual agreement). The position is a full-time position.

You can read more about career paths at DTU here .

Further information
Further information may be obtained from Ass. Prof. Ivano E. Castelli at [email protected] .

You can read more about DTU Energy at

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark .

Application procedure
Your complete online application must be submitted no later than 4 March 2024 (23:59 Danish time).

Apply at: Postdoc in modeling of polaronic and ionic diffusion in battery cathode materials

Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

  • Application (cover letter)
  • CV
  • Academic Diplomas (MSc/PhD – in English)
  • List of publications
  • Three selected publication (possibly related to batteries) with a short description of the contribution of the candidate
  • List of References (at least two)


Applications received after the deadline will not be considered.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply.

DTU Energy
The Department of Energy Conversion and Storage is focused on education, research, and development within functional materials and their application in sustainable energy technologies. The Department is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermoelectrics, sustainable synthetic fuels, and batteries. Additional information about the department can be found on .

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

Research Field
Education Level
PhD or equivalent

Research Field
Education Level
PhD or equivalent

Research Field
Education Level
PhD or equivalent

Additional Information
Work Location(s)
Number of offers available
DTU Energy
Postal Code
Anker Engelunds Vej 301

Where to apply


Kgs. Lyngby, Copenhagen

Anker Engelunds Vej 301
Postal Code



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