Computational Materials Scientist — Photonics & AI Discovery

Socket.dev; Cambridge (MA); On-site; USD 176,000 - 304,000; Full time

Job summary

Lila Sciences in the United States seeks a highly skilled computational materials scientist to discover and optimize materials for electro-optic and photonic technologies. You will develop first-principles and multiscale workflows spanning electronic-structure calculations, lattice dynamics, and machine-assisted discovery.

Collaborate with experimentalists, ML researchers, and software engineers to build validated workflows, interpret structure–property relationships, and prioritize candidates

Qualifications

• PhD or equivalent in physics, materials science, chemistry, or a related field.
• 1) Strong background in computational condensed-matter physics and materials science.
• 2) Experience with electronic-structure methods and dielectric/optical properties.
• 3) Experience with reproducible HPC or cloud workflows and Python.

Responsibilities

• Lead computational discovery for electro-optic and photonic materials.
• 1) Develop first-principles and multiscale workflows, including DFT and response-property calculations.
• 2) Interpret material properties across composition, defects, interfaces, strain, and temperature.
• 3) Build agentic AI frameworks that orchestrate simulations and data.
• 4) Collaborate with experimentalists, ML researchers, and software engineers.
• 5) Compare predictions with experiments and refine feedback loops.
• 6) Develop high-throughput workflows with data provenance and validation.

Skills

Computational condensed-matter physics

Materials science

Physical chemistry

Python and scientific software

Agentic AI workflows

Education

PhD in Physics, Materials Science, Chemistry, Electrical Engineering, or related field

Tools

DFT packages

HPC/cloud workflows

Python

Workflow orchestration

Job description

Lila Sciences in the United States seeks a highly skilled computational materials scientist to discover and optimize materials for electro-optic and photonic technologies. You will develop first-principles and multiscale workflows spanning electronic-structure calculations, lattice dynamics, and machine-assisted discovery.

Collaborate with experimentalists, ML researchers, and software engineers to build validated workflows, interpret structure–property relationships, and prioritize candidates