PhD in Computational Materials Design for 1D Metallic 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

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