Computational Materials Scientist: Nanoparticle DFT

Subsense Inc.; Palo Alto (CA); On-site; USD 55,000 - 83,000; Part time

Benefits offered by this job

Remote work

Flexible schedule

Job summary

Subsense Inc. in Palo Alto is seeking a computational materials scientist to evaluate nanoparticle core/core-shell designs using first-principles simulation. The role suits candidates who work independently, validate results carefully, and clearly summarize findings for an interdisciplinary R&D team.

The engagement is a paid part-time contract or paid advanced internship, with remote, flexible work. Applicants should deliver validated results with concise interpretation and defined calculation

Qualifications

• Candidates should have hands-on experience with DFT workflows including relaxation, SCF, and convergence testing.
• Experience with spin-polarized calculations and magnetic materials.
• Familiarity with structure handling and post-processing tools (pymatgen / ASE).
• Experience selecting and validating pseudopotentials and functional choices.
• Experience managing HPC or cloud compute workflows and debugging convergence issues.
• Ability to summarize results with assumptions, inputs, outputs, and next steps.

Responsibilities

• Set up and run DFT calculations for structural relaxation and SCF workflows.
• Support DFPT calculations where appropriate.
• Estimate and interpret materials properties such as dielectric constants, elastic moduli, Born effective charges, piezoelectric coefficients.
• Work with spin-polarized systems and magnetic material properties.
• Evaluate literature values for reliability and reproducibility.
• Manage calculations on HPC or cloud environments and troubleshoot issues.
• Summarize results in clear notes with assumptions, inputs, outputs, and recommended next steps.

Skills

Spin-polarized calculations

DFT workflows

First-principles simulation

Python-based structure handling

HPC job management

Convergence testing

Education

PhD candidate in computational materials science

MSc in a related field

Postdoc or equivalent research experience

Tools

Quantum ESPRESSO

VASP

Python (pymatgen / ASE)

SLURM / PBS

Job description

Subsense Inc. in Palo Alto is seeking a computational materials scientist to evaluate nanoparticle core/core-shell designs using first-principles simulation. The role suits candidates who work independently, validate results carefully, and clearly summarize findings for an interdisciplinary R&D team.

The engagement is a paid part-time contract or paid advanced internship, with remote, flexible work. Applicants should deliver validated results with concise interpretation and defined calculation