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Computational Materials Scientist (Contract)

7 hours, 57 minutes ago
United States
Contract
Mid Level
Research Scientist
Data Science and Analytics
Python
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subsense

subsense

subsense develops safe brain-computer interfaces designed to enhance human potential through improved communication, cognitive abilities, and innovative therapeutic solutions.

Biotechnology
Founded 2024
View All Jobs 2

Description

  • Set up and run DFT calculations for structural relaxation, SCF workflows, and convergence testing.
  • Run or support DFPT calculations where appropriate.
  • Estimate and interpret materials response properties such as dielectric constants, elastic moduli, Born effective charges, piezoelectric coefficients, and related tensors.
  • Work with spin-polarized systems, magnetic ordering, magnetic moments, and other magnetic material properties.
  • Evaluate literature values and assess whether published material properties are reliable and reproducible.
  • Manage calculations on HPC or cloud compute environments and troubleshoot convergence issues.
  • Summarize results in clear written notes with assumptions, input parameters, outputs, limitations, and recommended next steps.
  • Support first-principles simulation of magnetic and magnetoelectric nanoparticle materials, including candidate core materials and core/shell design concepts.
  • Help prioritize nanoparticle designs for experimental follow-up and broader AI-guided ranking workflows.

Requirements

  • Hands-on experience with Quantum ESPRESSO or VASP.
  • Experience with DFT workflows including relaxation, SCF, and convergence testing.
  • Experience with spin-polarized calculations and magnetic materials.
  • Python-based structure handling and post-processing experience with tools such as pymatgen, ASE, or similar.
  • Practical knowledge of pseudopotentials / PAW datasets, functional choice, cutoff, k-point mesh, convergence, and validation.
  • HPC job management experience using SLURM, PBS, or similar systems.
  • Experience with ferrites, spinels, perovskites, piezoelectric materials, magnetostrictive materials, or multiferroics is helpful but not required.
  • DFPT experience for dielectric, elastic, Born charge, or piezoelectric tensors is helpful but not required.
  • Experience with magnetostriction, spin-orbit coupling, noncollinear magnetism, or magnetic anisotropy is helpful but not required.
  • Core/shell nanoparticle modeling, interface modeling, or cloud compute workflows are helpful but not required.
  • Suitable for final-year PhD students, postdocs, MSc graduates with strong DFT project experience, or industry/national lab researchers with relevant experience.

Benefits

  • Paid part-time contract or paid advanced internship, depending on experience and availability.
  • Remote and flexible work arrangement.
  • Defined calculation goals with the expectation of concise, validated deliverables.
  • Opportunity to contribute to a deep-tech, interdisciplinary R&D team working at the intersection of materials science, AI, and brain-computer interfaces.

Interested in this position?

Apply directly on the company website

Apply Now

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