Semiconductor Material Science Research Scientist, DeepMind

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

• PhD in Computational Materials Science, Solid-State Chemistry, Condensed Matter Physics, a related field, or equivalent practical experience.
• Technical experience in first-principles simulation methods (e.g., DFT and DFPT - Density Functional Perturbation Theory).
• Programming experience (e.g., Python) for workflow management, data analysis, and tool automation.
• Industry or experience using computational packages like VASP, Quantum ESPRESSO, or similar.

Minimum qualifications

• PhD in Computational Materials Science, Solid-State Chemistry, Condensed Matter Physics, a related field, or equivalent practical experience.
• Technical experience in first-principles simulation methods (e.g., DFT and DFPT - Density Functional Perturbation Theory).
• Programming experience (e.g., Python) for workflow management, data analysis, and tool automation.
• Industry or experience using computational packages like VASP, Quantum ESPRESSO, or similar.

Preferred qualifications

• Experience in developing or applying machine learning models for materials property prediction.
• Experience with high-throughput computational workflows and running simulations on HPC or cloud infrastructure.
• Familiarity with molecular dynamics (MD) packages like LAMMPS.
• A track record of bridging the gap between computational prediction and experimental discovery.

About The Job

Artificial intelligence will be one of humanity’s most transformative inventions. At Google DeepMind, we are a pioneering AI lab with exceptional interdisciplinary teams focused on advancing AI development to solve complex global challenges and accelerate high-quality product innovation for billions of users. We use our technologies for widespread public benefit and scientific discovery, ensuring safety and ethics are always our highest priority.

We are pushing the boundaries across multiple domains. Our global teams offer diverse learning opportunities and varied career pathways for those driven to achieve exceptional results through collective effort.

Responsibilities

• Execute and analyze advanced computational simulations (e.g., DFT, DFPT, MD) with a strong focus on predicting key properties for semiconductors, such as band gaps, defect levels, leakage currents, dielectric constants, and interfacial properties.
• Apply deep physical and chemical intuition to problems in semiconductor materials discovery, particularly understanding structure-property relationships at the atomic scale and at interfaces with semiconductors.
• Bridge the gap between theory and reality by using computational tools to identify semiconductor materials and working with experimentalists to synthesize them in the lab.

Google is proud to be an equal opportunity workplace and is an affirmative action employer. We are committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status. We also consider qualified applicants regardless of criminal histories, consistent with legal requirements. See also Google's EEO Policy and EEO is the Law. If you have a disability or special need that requires accommodation, please let us know by completing our Accommodations for Applicants form.