Postdoctoral Researcher: Atomistic Modeling & ML for Catalysis

Sandia National Laboratories; Albuquerque (NM); Hybrid; USD 80,000 - 115,000; Full time

Job summary

Sandia National Laboratories, located in Albuquerque, NM, seeks a postdoctoral researcher with a background in density functional theory (DFT) and machine learning (ML) to join a multidisciplinary team of materials scientists.

You will develop high-throughput DFT workflows, integrate ML/AI with molecular dynamics tools such as LAMMPS, and perform atomistic simulations to advance catalysis research in complex materials.

Qualifications

• PhD in Materials Science, Physics, Chemistry, Mechanical Engineering, or closely related field.
• Ability to obtain and maintain a DOE Q-level security clearance.

Responsibilities

• Establish a high-throughput workflow that uses DFT to sample chemical reactions.
• Develop an ML/AI framework to predict chemical reaction events and integrate with MD codes like LAMMPS.
• Plan, conduct, and analyze atomistic simulations to study catalysis in complex material systems.
• Collaborate in multidisciplinary teams and present research findings at conferences and in journals.

Skills

DFT simulations

ML/AI for atomistic simulations

Python

C++

Graph neural networks

Molecular dynamics

LAMMPS integration

Education

PhD in Materials Science, Physics, Chemistry, Mechanical Engineering, or closely related field

Tools

VASP

Quantum Espresso

Gaussian

DFTB+

Job description

Sandia National Laboratories, located in Albuquerque, NM, seeks a postdoctoral researcher with a background in density functional theory (DFT) and machine learning (ML) to join a multidisciplinary team of materials scientists.

You will develop high-throughput DFT workflows, integrate ML/AI with molecular dynamics tools such as LAMMPS, and perform atomistic simulations to advance catalysis research in complex materials.