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

Can you make a metal out of carbon and oxygen? Chalmers seeks a theory Doctoral student to lead computational discovery of metal-like electronic materials built from abundant elements (REF 2026-0418).

About us

You join Martin Rahm's group at the Department of Chemistry and Chemical Engineering (computational materials design, chemical bonding, origins of life, quantum computation), collaborating with Daniel Weber's synthesis group and Saroj Dash's group (Microtechnology and Nanoscience) on transport measurements. Calculations use NAISS and local clusters. The project has been judged patentable and accepted into the Chalmers Ventures technology transfer program.

About the research project

Prior work predicted that stacks of planar oxocarbon radical anions can behave as one-dimensional metals (and potentially superconductors). The first family member (potassium rhodizonate, K3C6O6) has been synthesized at Chalmers; synchrotron powder XRD matches the prediction.

As theory Doctoral student you will: use crystal-structure prediction with periodic DFT to search stable Xn(C6O6)m phases across counterions; rank by thermodynamic/dynamic stability and transport-related descriptors (band dispersion, DOS, stacking distance, charge ordering/distortion susceptibility); collaborate with synthesis/characterization; and develop chemical design rules. Room exists for electron–phonon coupling/superconductivity, magnetism, or transport beyond band theory. Predicted structures can be attempted experimentally in the same department.

Who we are looking for

Formal: master's or equivalent advanced program of at least 240 higher education credits in chemistry, materials science, or physics with strong quantum chemistry or computational condensed-matter foundations; strong English.

Actually required: you have already run electronic-structure calculations yourself (set up, run, debug, interpret); comfort with Linux, HPC, and scripting (Python or equivalent); independence for a multi-year challenge.

Meritorious: periodic DFT (VASP, Quantum ESPRESSO, CP2K, etc.); band structures/DOS/phonons; molecular quantum chemistry (ORCA, PySCF, etc.); electron–phonon/transport/magnetism; MO theory; inorganic/organic/materials coursework; theory–experiment collaboration.

What you will do

• Advanced courses in Chalmers' Graduate School of Chemistry
• Present at seminars/conferences and publish
• Teach or other departmental duties up to 20%

Contract terms

• Fully funded employee position (no tuition)
• Limited to four years; teaching up to 20% may extend to five years
• Starting salary 35,725 SEK per month, rising on the doctoral salary ladder
• Expected start ideally by January 2027 (negotiable)

Application procedure

English PDFs via the official vacancy page: CV; personal letter (1–3 pages) including a clearly marked ≤½-page description of one calculation you ran yourself; two references; Bachelor's and if available master's thesis with transcripts; evidence of English proficiency if needed. Deadline: 15 October 2026. Contact: Prof. Martin Rahm.

Mandatory

• Master's degree or equivalent advanced program corresponding to at least 240 higher education credits in a relevant field (e.g. chemistry, materials science, or physics) with a strong foundation in quantum chemistry or computational condensed matter physics
• Strong written and verbal English
• Hands-on experience running electronic-structure calculations (set up, run, debug, interpret)
• Comfort on the Linux command line, HPC clusters, and scripting (Python or equivalent)
• Independence to pursue a challenging multi-year research goal

Strengthening

• Periodic DFT on solids (VASP, Quantum ESPRESSO, CP2K, or similar)
• Knowledge of band structures, densities of states, phonons
• Molecular quantum chemistry (ORCA, PySCF, or similar) and correlated wavefunction methods
• Electron–phonon coupling, electronic transport, or magnetism in solids
• Molecular orbital theory; inorganic/organic/materials chemistry coursework
• Experience working alongside experimentalists