Tenure Track Researcher in Computational Design of Non-Conventional Energy Materials

The Department of Energy Conversion and Storage (DTU Energy) at DTU seeks a researcher in the computational design of non-conventional energy materials. 

Responsibilities and qualifications

The successful candidate will play a key role in advancing algorithms and computer simulations within the Section for Atomic Scale Materials Modelling, contributing to at least one of three pioneering projects: Anti-Hund, Heat2Battery, and NEXUS. As these projects serve as the initial funding sources for the position, the candidate is expected to focus their efforts primarily on one of them during the early stages of their appointment. The Anti-Hund project focuses on the computational design of stable molecules whose first excited state is a singlet rather than a triplet. This exotic type of molecules could pave the way for a new generation of photoactive materials for applications based on light harvesting or emission. The Heat2Battery project centers on the design, development, and fabrication of solid-state batteries in which the roles of the anode and cathode are reversed above a certain temperature, at which one or both electrodes undergo a phase transition. Developing such a device would enable significant waste heat recovery in numerous industrial processes. The NEXUS project is dedicated to the design and fabrication of oxide freestanding membranes by creating innovative interfaces between two ultrathin oxide materials. These groundbreaking structures hold the potential to revolutionize membrane technology for batteries and fuel cells, while also paving the way for advancements in the emerging fields of ionotronics and twistronics. 

The concrete tasks to be carried out during the tenure track period are the following: 

For the Anti-Hund project:

• Development and implementation of first-principles methods for simulations of electronic transition rate constants in photoactive molecular materials.
• Development of quantum-mechanical models and computational methods for describing the electronic and vibrational structure of inverted singlet-triplet molecules.
• Inverse molecular design of inverted singlet-triplet molecules. 

For the Heat2Battery project:

• Develop a workflow combining Ab Initio Molecular Dynamics and Machine Learning to assess proton diffusion in electrodes and solid electrolytes.
• To predict phase transition temperatures in electrode materials and the corresponding generated voltages through cluster expansion modeling.
• To screen candidate materials for electrodes and electrolytes based on the CALPHAD methods.

For the NEXUS project:

• To develop and analyze model Hamiltonians to predict the emergence of flat bands arising from Moiré patterns.
• To extend models beyond traditional Landau-Ginzburg-Wilson paradigms to capture the novel physics in oxide freestanding interfaces.
• Combine insights from DFT and ML simulations with model Hamiltonian to predict conditions under which ionic and/or superconductivity might emerge in twisted bilayer oxide membranes. 

As a candidate, you must have demonstrated top-level and original scientific research within the development and applications of computational methods for atomic-scale materials design, discovery, and characterization within one or more of the Department’s research areas, preferably within the battery, optoelectronic materials, and/or functional oxides. 

Application procedure

Your complete online application must be submitted no later than 31 January 2025 (23:59 Danish time). 

To view the full announcement and to apply click the 'Apply' button

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