Doctoral Student in Computational Materials Design

Chalmers University of Technology invites applications for a fully funded PhD position focusing on computational materials design of novel carbon- and oxygen-based conductors. The successful candidate will employ crystal-structure prediction algorithms and periodic Density Functional Theory to investigate stable radical anion phases. Working within an interdisciplinary environment, the researcher will closely collaborate with experimental teams synthesizing these new renewable materials. The ideal applicant will contribute to establishing fundamental chemical design rules for next-generation conducting materials.

• Apply crystal-structure prediction algorithms combined with periodic Density Functional Theory to explore stable Xn(C6O6)m phases across various counterions.
• Evaluate and rank candidate phases based on thermodynamic and dynamic stability descriptors including band dispersion and stacking distance.
• Quantify key electronic transport descriptors such as density of states and susceptibility to charge ordering.
• Collaborate directly with experimental researchers responsible for material synthesis and structural characterization.
• Develop chemical design rules to guide the creation of novel conducting material classes.