Postdoc: Atomistic Modeling & ML for Catalysis (Hybrid)

Sandia National Laboratories; New Mexico; Hybrid; USD 70,000 - 90,000; Full time

Benefits offered by this job

Hybrid work arrangements

Relocation assistance

Comprehensive benefits

Job summary

Sandia National Laboratories invites applications for a Postdoctoral Appointee in Atomistic Modeling and Machine Learning. The role blends DFT-based simulations with ML to accelerate multiscale reactive-system modeling.

The selected candidate will implement high-throughput DFT workflows, develop ML/AI frameworks compatible with MD codes like LAMMPS, and collaborate across disciplines to advance materials design for national security.

Qualifications

• PhD in materials science, physics, chemistry, mechanical engineering, or closely related field.

Responsibilities

• Establish a high-throughput DFT workflow to sample chemical reactions.

Skills

Python

C++

ML/AI

Graph neural networks

DFT workflows

Education

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

Tools

VASP

Quantum Espresso

Gaussian

DFTB+

Job description

Sandia National Laboratories invites applications for a Postdoctoral Appointee in Atomistic Modeling and Machine Learning. The role blends DFT-based simulations with ML to accelerate multiscale reactive-system modeling.

The selected candidate will implement high-throughput DFT workflows, develop ML/AI frameworks compatible with MD codes like LAMMPS, and collaborate across disciplines to advance materials design for national security.