Doctoral student in computational materials design: carbon- and oxygen-based conductors Chalmers University of Technology in Sweden

Doctoral student in computational materials design: carbon- and oxygen-based conductors at Chalmers University of Technology in Gothenburg, Sweden.

This PhD project sits at the intersection of computational materials design, solid-state theory, and chemical bonding. The research idea is ambitious and highly topical: to discover metal-like electronic materials built from abundant elements such as carbon and oxygen. The project builds on recent predictions and synthesis of potassium rhodizonate, K3C6O6, where stacked oxocarbon radical anions form a rare structural motif with potential one-dimensional metallic or even superconducting behavior.

As the theoretical doctoral student, you will use crystal-structure prediction and periodic density functional theory to search for stable Xn(C6O6)m phases across a range of counterions. You will assess thermodynamic and dynamic stability and quantify key electronic-structure descriptors such as band dispersion, density of states, stacking distance, and susceptibility to charge ordering or structural distortion. Depending on your interests and the project’s development, there is room to go further into electron–phonon coupling, superconductivity, magnetic behavior, and transport modeling beyond band theory.

The project is closely tied to experiment. You will collaborate with synthesis and characterization researchers in the same department, so predicted structures can be tested in the lab and compared directly with diffraction data. The research environment is led by Martin Rahm’s group in the Department of Chemistry and Chemical Engineering, with collaborations involving Daniel Weber’s synthesis group and Saroj Dash’s transport-focused group at Chalmers.

Eligibility is centered on a completed or near-completed master’s degree, or equivalent advanced program, corresponding to at least 240 higher education credits in chemistry, materials science, physics, or a closely related field. A strong foundation in quantum chemistry or computational condensed matter physics is expected. Applicants should already have hands-on experience running electronic-structure calculations, be comfortable on Linux and HPC systems, and be able to script in Python or similar. Strong English communication skills are required. Meritorious experience includes periodic DFT on solids, band-structure and phonon calculations, molecular quantum chemistry, correlated wavefunction methods, electron–phonon coupling, electronic transport, magnetism, and prior work with experimental collaborators.

Chalmers offers doctoral employment rather than a scholarship: no tuition fees, salary starting at 35,725 SEK per month, occupational pension contributions, paid holiday, parental leave, and full Swedish social insurance. The position is limited to four years, with the possibility to extend to five years if teaching duties up to 20% are undertaken. The expected start is ideally January 2027, though the exact date is negotiable.

Applications must be submitted in English via the university’s application form and include a CV, a personal letter, two references, degree theses and transcripts, and proof of English proficiency. The personal letter must include a short, clearly marked description of one calculation the applicant has performed personally, including the system, code, method, goal, a problem encountered, and how it was resolved. The deadline is 2026-10-15.