Computational Materials Scientist (Contract)

Subsense•Palo Alto, CA

1d•Remote

About The Position

We are looking for a computational materials scientist who can help us evaluate novel nanoparticle core and core/shell designs using first-principles simulation. This role is best suited for someone who can work independently with a defined set of calculations, validate results carefully, and summarize findings clearly for an interdisciplinary R&D team.

Requirements

Hands-on experience with Quantum ESPRESSO or VASP.
DFT workflows including relaxation, SCF, and convergence testing.
Spin-polarized calculations and magnetic materials.
Python-based structure handling and post-processing, such as pymatgen, ASE, or similar tools.
Understanding of pseudopotential / PAW datasets and practical choices around functional, cutoff, k-point mesh, convergence, and validation.
HPC job management using SLURM, PBS, or similar systems.

Nice To Haves

Experience with Ferrites, spinels, perovskites, piezoelectric materials, magnetostrictive materials, or multiferroics.
Experience with DFPT calculations for dielectric, elastic, Born charge, or piezoelectric tensors.
Experience with Magnetostriction, spin-orbit coupling, noncollinear magnetism, or magnetic anisotropy.
Experience with Core/shell nanoparticle modeling or interface modeling.
Experience with Cloud compute workflows.

Responsibilities

Support first-principles simulation of magnetic and magnetoelectric nanoparticle materials, including candidate core materials beyond cobalt ferrite and selected core/shell design concepts.
Prioritize which nanoparticle designs are most promising for experimental follow-up.
Set up and run DFT calculations for structural relaxation and SCF workflows.
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 response tensors.
Work with spin-polarized systems, magnetic ordering, magnetic moments, and 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, including assumptions, input parameters, outputs, limitations, and recommended next steps.