Doctoral student in computational materials design: carbon- and oxygen-based conductors

Chalmers University of Technology; Göteborgs kommun; On-site; SEK 363,000 - 435,000; Full time

Job summary

Chalmers University of Technology in Gothenburg seeks a doctoral student to lead the theoretical side of a project on metal-like electronic materials built from earth-abundant elements. You will use crystal-structure prediction and periodic DFT to explore oxocarbon radical anions and their stacking, aiming to understand transport properties in these novel materials.

You will collaborate with synthesis and characterization groups, contribute to the development of design rules for conducting

Qualifications

• Master’s degree or equivalent in chemistry, materials science, or physics with a strong quantum chemistry/condensed matter background.
• Experience running electronic-structure calculations and interpreting outputs.
• Comfort with Linux, HPC clusters, and scripting (Python or equivalent).
• Willingness to pursue challenging, long-term goals with persistence.

Responsibilities

• Lead the theoretical side of the project using crystal-structure prediction and periodic DFT.
• Rank candidate structures by thermodynamic and dynamic stability; quantify transport descriptors.
• Collaborate closely with synthesis and characterization teams.
• Develop chemical design rules for new classes of conducting materials.

Skills

Electronic-structure calculations

Linux command line

Python scripting

Education

Master's degree in chemistry, materials science or physics

Tools

VASP

Quantum ESPRESSO

CP2K

ORCA

PySCF

Job description

Can you make a metal out of carbon and oxygen?

The world is electrifying at an ever-increasing pace, driving up demand for metals extracted at high environmental and geopolitical cost. Imagine instead that metal‑like electronic materials could be built from two of the most abundant elements on Earth. Creating that possibility is the ambition of this project, and we are looking for a doctoral student to lead its theoretical side.

We have predicted that stacks of planar oxocarbon radical anions – reactive molecules carrying both charge and unpaired electrons – should behave as one‑dimensional metals, and potentially as superconductors. The first member of this family has now been synthesized, and its measured structure matches the prediction. Your task will be to find the rest of the family.

About The Project

In recent work (open access, Angew. Chem. Int. Ed. 2025) we showed that in potassium rhodizonate, K3C6O6, triply charged C6O63− radical anions stack face‑to‑face at perfectly equidistant spacing. This is a rare structural motif you will not see in textbooks, and one that may signal electronic transport.

K3C6O6 has now been synthesized at Chalmers, and synchrotron powder X-ray diffraction confirms the predicted structure. Rhodizonate can be made from inositol, a non‑toxic plant–derived carbohydrate, and crystallized with earth‑abundant potassium, both renewable and unusual.

As the theory doctoral student on the project, you will:

• Use crystal‑structure prediction algorithms together with periodic Density Functional Theory to search for stable Xn(C6O6)m phases across a range of counterions.
• Rank candidates by thermodynamic and dynamic stability and quantify the descriptors that decide transport: band dispersion, density of states, stacking distance, and susceptibility to charge ordering and distortion.
• Collaborate closely with researchers performing synthesis and characterization.
• Work towards developing chemical design rules for new classes of conducting materials.

Depending on your interests and how the project develops, there is room to push further: electron–phonon coupling and superconductivity, magnetic behavior in the high‑spin‑density limit, or transport modelling beyond band theory.

The theory–experiment loop is important to this project. A structure you predict can be attempted in a laboratory in the same department, and you will see the diffraction pattern that tells you whether you were right.

Who we are looking for

Formal requirements

• A candidate who has completed (or is on track to complete) a master’s degree or an equivalent advanced program corresponding to at least 240 higher education credits in a relevant field - such as chemistry, materials science, or physics, with a strong foundation in quantum chemistry or computational condensed matter physics.*
• Strong written and verbal communication skills in English
• Note for U.S. applicants: A European MSc is roughly equivalent to completing a graduate‑level degree or sufficient graduate coursework and research experience after the bachelor’s degree.

What We Actually Require

• You have already run electronic‑structure calculations yourself. Not only read about them, but set them up, run them, watched them fail, fixed them, and interpreted the output.
• You are comfortable on the Linux command line, on HPC clusters, and with scripting (Python or equivalent).
• You have the independence, and the stubbornness, to pursue a challenging goal for several years.

Meritorious Qualifications

• Periodic DFT on solids, with VASP, Quantum ESPRESSO, CP2K, or similar.
• Knowledge of band structures, densities of states, phonons.
• Molecular quantum chemistry, with ORCA, PySCF, or similiar; and correlated wavefunction methods.
• Electron–phonon coupling, electronic transport, or magnetism in solids.
• Molecular orbital theory and an interest in chemical bonding
• Inorganic-, organic- and materials chemistry coursework
• Experience of working alongside experimentalists, or with experiments and theory combined.

Also part of the job

• Take advanced courses within Chalmers' Graduate School of Chemistry.
• Present your results at seminars and international conferences, and write them up for publication.
• Teach at undergraduate level or perform other departmental duties, up to 20% of working hours.

The research environment

You will join Martin Rahm's group at the Department of Chemistry and Chemical Engineering. We ask fundamental questions about computational materials design, chemical bonding, the origins of life, and quantum computation. We foster an open, interdisciplinary environment that values collaboration and mentorship. You will collaborate with Daniel Weber's synthesis group in the same department, and with Saroj Dash’s group at Chalmers' Department of Microtechnology and Nanoscience, who does transport measurements. Calculations are run on national high‑performance computing resources (NAISS) and local clusters. The project has been judged patentable by the Swedish patent office and accepted into the Chalmers Ventures technology transfer program, so there is a credible route from your calculations to an application.

What we offer

• The position is limited to four years, with the possibility to teach up to 20%, which extends the position to five years.
• A starting salary of 35,725 SEK per month, rising according to the doctoral salary ladder as you progress.
• Expected start: Ideally by Jan 2027, exact date negotiable.
• A dynamic working environment in the coastal city of Gothenburg – an archipelago on the doorstep, a large international research community, and a city that is easy to live in.

Chalmers is dedicated to improving gender balance and actively works with equality projects such as the GENIE Initiative for gender equality and excellence. We celebrate diversity and consider equality and inclusion fundamental to all our activities. General information about doctoral studies at Chalmers is available here.

Questions

Informal enquiries are welcome before you apply. Contact Prof. Martin Rahm, [e-mail].

Chalmers University of Technology in Gothenburg conducts research and education in technology and natural sciences at a high international level. The university has 3100 employees and 10,000 students, and offers education in engineering, science, shipping and architecture. With scientific excellence as a basis, Chalmers promotes knowledge and technical solutions for a sustainable world. Through global commitment and entrepreneurship, we foster an innovative spirit, in close collaboration with wider society.

Chalmers was founded in 1829 and has the same motto today as it did then: Avancez – forward.