Computational Materials Scientist

Job Summary

Evaluating novel nanoparticle designs using first-principles simulation, the part-time contract Computational Materials Scientist will independently manage calculations, validate results, and summarize findings for an interdisciplinary R&D team in a remote setting.

Key Responsibilities

• Support first-principles simulation of magnetic and magnetoelectric nanoparticle materials, prioritizing promising designs for experimental follow-up
• Set up and run DFT calculations for structural relaxation and SCF workflows, while managing calculations on HPC or cloud compute environments
• Summarize results in clear written notes, detailing assumptions, input parameters, outputs, limitations, and recommended next steps

Required Qualifications

• Hands-on experience with Quantum ESPRESSO or VASP and DFT workflows, including relaxation and SCF
• Familiarity with spin-polarized calculations and magnetic materials
• Proficiency in Python-based structure handling and post-processing tools such as pymatgen or ASE
• Experience with HPC job management using SLURM, PBS, or similar systems
• Strong background in computational materials science, physics, chemistry, or related fields, ideally at the PhD or postdoc level