Postdoc in Computational Materials Science: Electronic-Structure Theory and AI-Guided Materials Design Full-time NEW

Postdoc in Computational Materials Science: Electronic-Structure Theory and AI-Guided Materials Design

The Materials Science & Engineering Center at the Department of Biological & Chemical Engineering is looking for a postdoctoral research fellow to investigate the formation of intermetallic phases and reduced metal halides.

This is a 12-month employment (with the possibility of extension) from 1 September 2026 or as soon possible thereafter.

The postdoc will develop and apply computational methods to identify, rationalize, and guide the synthesis of heavy-element materials. The position will focus on linking scalar-relativistic orbital shifts, spin–orbit coupling, electronic topology, bonding motifs, lone-pair activity, magnetic interactions, and measurable functional properties. The researcher will work closely with experimental postdocs and PhD students in synthesis, diffraction, spectroscopy, and physical property characterization. A central responsibility will be to create a fast feedback loop between computation and experiment: predicting promising compounds, interpreting unexpected structures, benchmarking relativistic vs non-relativistic calculations.

The person should be able to perform and automate:

• Density functional theory calculations with and without relativistic corrections, including scalar-relativistic and fully relativistic spin–orbit-coupled calculations.
• Band-structure, density-of-states, Fermi-surface, and orbital-projected analyses.
• Topological materials analysis, including band inversion, parity or symmetry indicators where applicable, Berry curvature, anomalous Hall conductivity, surface states, and Wannier-based tight-binding models.
• Magnetic calculations including ferromagnetic, antiferromagnetic, non-collinear, spin–orbit-coupled, and magnetic anisotropy calculations.
• Bonding analysis, ideally including COHP/ICOHP, COOP, Bader/charge-density analysis, electron localization function, crystal orbital analyses, or related tools.
• High-throughput or semi-automated screening workflows for candidate heavy-element materials.
• Pressure-dependent calculations, including equation-of-state calculations, enthalpy vs pressure, phonon stability where needed, and comparison of physical versus chemical pressure.
• Machine-learning or descriptor-based analysis of relativistic effects, for example descriptors based on orbital energies, SOC strength, band inversion tendency, lone-pair stereochemical activity, heavy-element bonding motifs, and structural acentricity.

Essential skills: The ideal candidate should have a PhD in computational materials science, solid-state chemistry, condensed-matter physics, theoretical chemistry, or a closely related field. They should have strong expertise in:

• DFT calculations for crystalline solids.
• Relativistic electronic-structure methods, especially spin–orbit coupling.
• Electronic band-structure interpretation.
• Crystallography and structure–property relationships.
• Linux/HPC workflows and scripting, preferably Python.
• At least one major electronic-structure code such as VASP, Quantum ESPRESSO, WIEN2k, Elk, ABINIT, FHI-aims, CP2K, GPAW, exciting, OpenMX, or similar.
• Visualization and analysis tools such as VESTA, pymatgen, ASE, sumo, pyprocar, Wannier90/WannierTools, BoltzTraP2, LOBSTER, Critic2, or related packages.
• The candidate should also be comfortable communicating with experimentalists and translating computational results into practical synthetic guidance.
• The candidate has to be fluent in written and spoken English.

Desirable skills:

• A particularly strong candidate would bring experience in several of the following:
• Topological materials calculations.
• Wannierization and surface-state calculations.
• Non-collinear magnetism, Dzyaloshinskii–Moriya interactions, magnetic anisotropy, or skyrmion-relevant modeling.
• Heavy-element chemistry, Zintl phases, intermetallics, polar intermetallics, rare-earth compounds, actinides, or post-transition-metal compounds.
• Defect/disorder modeling, including supercells, substitutional doping, site mixing, and configurational sampling.
• Phonon calculations and thermodynamic stability analysis.
• High-pressure computational materials chemistry.
• Polarization calculations, Berry-phase ferroelectric polarization, Born effective charges, or nonlinear optical property prediction.
• Machine learning for materials discovery, active learning, Bayesian optimization, graph neural networks, or descriptor engineering.
• Experience with materials databases such as Materials Project, OQMD, AFLOW, NOMAD, ICSD-derived datasets, or custom databases.

The Materials Science & Engineering Center is part of the Department of Biological and Chemical Engineering at Aarhus University, which is a vibrant, collaborative, and international research community. The newly established center comprises state-of-the art facilities for materials synthesis and processing together with laboratories hosting a large variety of instruments for materials characterization. Aarhus University is committed to fostering an inspiring and inclusive work environment. Aarhus University offers a wide range of services to support international researchers and their families, including relocation assistance.

We offer:

• a well-developed research infrastructure with state-of-the art laboratories and instrumentation
• an exciting interdisciplinary environment with many national, international and industrial collaborators
• a research climate encouraging lively, open and critical discussion within and across different fields of research
• a work environment with close working relationships, networking and social activities
• a workplace characterised by professionalism, equality and a healthy work-life balance.

The place of work is at Åbogade 40, 8200 Aarhus N, Denmark, and the area of employment is Aarhus University with affiliated institutions.

Applications must be received no later than 24 July 2026.

Shortlisting is used. This means that after the deadline for applications – and with the assistance from the assessment committee chairman, and the appointment committee if necessary, – the head of department selects the candidates to be evaluated. All applicants will be notified whether or not their applications have been sent to an expert assessment committee for evaluation. The selected applicants will be informed about the composition of the committee, and each applicant is given the opportunity to comment on the part of the assessment that concerns him/her self.

Technical Sciences refers to the Ministerial Order on the Appointment of Academic Staff at Danish Universities under the Danish Ministry of Science, Technology and Innovation. The application must be in English and include a curriculum vitae, degree certificate, a complete list of publications, a statement of future research plans and information about research activities, teaching portfolio and verified information on previous teaching experience (if any). Guidelines for applicants can be found here. Appointment shall be in accordance with the collective labour agreement between the Danish Ministry of Taxation and the Danish Confederation of Professional Associations. Further information on qualification requirements and job content may be found in the Memorandum on Job Structure for Academic Staff at Danish Universities. Salary depends on seniority as agreed between the Danish Ministry of Taxation and the Confederation of Professional Associations. Aarhus University's ambition is to be an attractive and inspiring workplace for all and to foster a culture in which each individual has opportunities to thrive, achieve and develop. We view equality and diversity as assets, and we welcome all applicants. Research activities will be evaluated in relation to actual research time. Thus, we encourage applicants to specify periods of leave without research activities, in order to be able to subtract these periods from the span of the scientific career during the evaluation of scientific productivity. Aarhus University offers a broad variety of services for international researchers and accompanying families, including relocation service and career counselling to expat partners. Read more here. Please find more information about entering and working in Denmark here. Aarhus University also offers a Junior Researcher Development Programme targeted at career development for postdocs at AU. You can read more about it here. The application must be submitted via Aarhus University's recruitment system, which can be accessed under the job advertisement on Aarhus University's website.