Postdoc: Hydrogen–Metal Materials Design & ML

Sandia National Laboratories; Livermore (CA); On-site; USD 60,000 - 85,000; Full time

Benefits offered by this job

Flexible work arrangements

Relocation assistance

Generous vacation

Job summary

Sandia National Laboratories in Livermore, CA is seeking a Postdoctoral Appointee to join a multidisciplinary team focused on computational discovery and design of hydrogen-storage materials. You will integrate first-principles simulations, thermodynamic modeling, and machine learning with high-throughput experimentation.

The role involves close collaboration with computational scientists, experimental teams, and industry partners to accelerate discovery of high-performance materials for energy

Qualifications

• Ph.D. in a relevant field is required.
• Ability to obtain and maintain a DOE Q clearance is required.

Responsibilities

• Perform first-principles calculations, including density functional theory, to study hydrogen–metal interactions.
• Develop computational models for hydrogen absorption, diffusion, phase stability, and transport in metallic systems.
• Apply statistical mechanics and thermodynamic modeling to connect atomistic calculations with observables.
• Build Python-based workflows for data processing, simulation automation, model training, and analysis.
• Collaborate with experimental researchers to interpret data and guide materials synthesis and testing.

Skills

Computational materials science

Python programming

Education

Ph.D. in materials science, chemical engineering, mechanical engineering, physics, chemistry, applied mathematics, computer science, or related field

Tools

VASP

Quantum ESPRESSO

LAMMPS

pymatgen

ASE

Job description

Sandia National Laboratories in Livermore, CA is seeking a Postdoctoral Appointee to join a multidisciplinary team focused on computational discovery and design of hydrogen-storage materials. You will integrate first-principles simulations, thermodynamic modeling, and machine learning with high-throughput experimentation.

The role involves close collaboration with computational scientists, experimental teams, and industry partners to accelerate discovery of high-performance materials for energy