Computational Semiconductor Materials Scientist (ML/MD)

DeepMind Technologies Limited; Greater London; On-site; GBP 90,000 - 130,000; Full time

Job summary

Google DeepMind is seeking a highly qualified researcher to lead computational materials simulations, focusing on first-principles methods to predict semiconductor properties. The role emphasizes bridging theory with experimental discovery and applying ML-enhanced workflows.

The candidate will work with interdisciplinary teams, leveraging HPC or cloud resources to advance materials discovery with safety and scientific rigour as priorities.

Qualifications

• PhD in Computational Materials Science, Solid-State Chemistry, Condensed Matter Physics, or related field or equivalent practical experience.
• Technical experience with first-principles simulation methods (DFT/DFPT).
• Programming experience (Python) for workflow management, data analysis, and tool automation.

Responsibilities

• Execute and analyze advanced computational simulations (DFT/DFPT/MD) to predict properties of semiconductors, including band gaps and dielectric constants.
• Apply physical and chemical intuition to structure–property relationships at atomic scales and interfaces.
• Bridge theory and experiment by identifying materials and collaborating with experimentalists to validate predictions.

Skills

DFT/DFPT

Python programming

Workflow automation

Education

PhD in Computational Materials Science

PhD in Solid-State Chemistry

PhD in Condensed Matter Physics

Tools

VASP

Quantum ESPRESSO

LAMMPS

Job description

Google DeepMind is seeking a highly qualified researcher to lead computational materials simulations, focusing on first-principles methods to predict semiconductor properties. The role emphasizes bridging theory with experimental discovery and applying ML-enhanced workflows.

The candidate will work with interdisciplinary teams, leveraging HPC or cloud resources to advance materials discovery with safety and scientific rigour as priorities.