Postdoctoral Appointee - Atomistic Modeling/Machine Learning, Hybrid

Accreditation Council for Graduate Medical Education; Albuquerque (NM); Hybrid; USD 65,000 - 90,000; Full time

Benefits offered by this job

Hybrid work options

Relocation assistance

Flexible schedule

Professional training

Job summary

Sandia National Laboratories in New Mexico seeks a postdoctoral researcher in density functional theory (DFT) and machine learning (ML) to advance multiscale simulations of reactive systems. You will combine first-principles atomistic methods with ML/AI to accelerate materials discovery.

On any given day you may establish high-throughput DFT workflows, develop ML frameworks integrated with LAMMPS, and collaborate with multidisciplinary teams to publish in peer‑reviewed journals and present at

Qualifications

• PhD in a closely related field is required.
• Ability to obtain and maintain a DOE Q-level security clearance.
• Experience with DFT codes and ML architectures for atomistic simulations.

Responsibilities

• Establish high-throughput DFT workflows for sampling chemical reactions.
• Develop ML/AI frameworks and integrate with MD codes such as LAMMPS.
• Plan, conduct, and analyze atomistic simulations of catalysis in complex materials.
• Formulate research hypotheses and carry out collaborative investigations.
• Present findings at conferences and publish in peer‑reviewed journals.

Skills

High-throughput DFT

ML for simulations

Python

C++

Collaboration

Education

PhD in Materials Science/Physics/Chemistry/Engineering

Tools

VASP

Quantum Espresso

Gaussian

LAMMPS

PyTorch

Job description

About Sandia

Sandia National Laboratories is the nation's premier science and engineering lab for national security and technology innovation, with teams of specialists focused on cutting-edge work in a broad array of areas. Some of the main reasons we love our jobs:

• Challenging work with amazing impact that contributes to security, peace, and freedom worldwide
• Extraordinary co-workers
• Some of the best tools, equipment, and research facilities in the world
• Career advancement and enrichment opportunities
• Flexible work arrangements for many positions include 9/80 (work 80 hours every two weeks, with every other Friday off) and 4/10 (work 4 ten-hour days each week) compressed workweeks, part-time work, and telecommuting (a mix of onsite work and working from home)
• Generous vacation, strong medical and other benefits, competitive 401k, learning opportunities, relocation assistance and amenities aimed at creating a solid work/life balance*

World-changing technologies. Life-changing careers. Learn more about Sandia at: http://www.sandia.gov

*These benefits vary by job classification.

What Your Job Will Be Like

We are seeking a postdoctoral researcher with a background in density functional theory (DFT) and machine learning (ML) to join our multidisciplinary team of materials scientists. You bring passion for learning and energy for combining first-principles atomistic simulations with ML/AI to develop novel approaches accelerating multiscale simulation of reactive systems.

On any given day, you may be called on to:

• Establish a high-throughput workflow that uses DFT to sample chemical reactions.
• Develop an ML/AI framework that can predict chemical reaction events and integrate that framework with molecular dynamics codes (i.e., LAMMPS).
• Plan, conduct, and analyze atomistic simulations to study catalysis in complex material systems.
• Integrate materials knowledge to formulate research hypotheses, propose and carry out research.
• Work in collaborative team environments on multidisciplinary, technically challenging projects as part of a dynamic research organization.
• Communicate accomplishments in presentations at conferences and publications in peer-reviewed journals and engage with program managers to convey impact and research direction.

Due to the nature of the work, the selected candidate must be able to work hybrid.

Qualifications We Require

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

Qualifications We Desire

• Demonstrated expertise with DFT simulations and codes (e.g., VASP, Quantum Espresso, Gaussian, DFTB+, etc.).
• Experience developing and applying state-of-the-art ML/AI architectures and approaches to atomistic simulation methods (e.g., machine-learned interatomic potentials, graph neural networks, atomic cluster expansion descriptors, etc.).
• Proficiency with programming languages (e.g., Python, C++) and ML packages (e.g., PyTorch, TensorFlow).
• Experience with atomistic simulations of catalysis, adsorption, and/or interfacial science (particularly involving polymers, metals, and/or MOFs).
• Track record of collaborating with experimentalists and computational researchers to advance materials for engineering applications.
• Strong written and verbal communication skills evidenced by a history of publishing original research in peer-reviewed journals and presentations at professional conferences.
• Demonstrated ability to build effective working relationships and develop creative solutions in team environments.

About Our Team

The Computational Materials Science Department applies materials modeling on multiple length scales to accelerate engineering solutions and drive materials discovery and design for Sandia missions. Our expertise spans a diversity of materials (including metals, polymers, ceramics, composites, ferroelectrics, and metal-organic frameworks) and a breadth of computational methods from density functional theory and molecular dynamics to mesoscale and microstructure-informed continuum simulations.

Posting Duration

This posting will be open for application submissions for a minimum of three (3) calendar days, including the 'posting date'. Sandia reserves the right to extend the posting date at any time.

Security Clearance

Sandia is required by DOE to conduct a pre-employment drug test and background review that includes checks of personal references, credit, law enforcement records, and employment/education verifications. Applicants for employment need to be able to obtain and maintain a DOE Q-level security clearance, which requires U.S. citizenship. If you hold more than one citizenship (i.e., of the U.S. and another country), your ability to obtain a security clearance may be impacted.

Applicants offered employment with Sandia are subject to a federal background investigation to meet the requirements for access to classified information or matter if the duties of the position require a DOE security clearance. Substance abuse or illegal drug use, falsification of information, criminal activity, serious misconduct or other indicators of untrustworthy can cause a clearance to denied or terminated by DOE, resulting in the inability to perform the duties assigned and subsequent termination of employment.

EEO

All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, age, disability, or veteran status and any other protected class under state or federal law.

NNSA Requirements for MedPEDs

If you have a Medical Portable Electronic Device (MedPED), such as a pacemaker, defibrillator, drug-releasing pump, hearing aids, or diagnostic equipment and other equipment for measuring, monitoring, and recording body functions such as heartbeat and brain waves, if employed by Sandia National Laboratories you may be required to comply with NNSA security requirements for MedPEDs.

If you have a MedPED and you are selected for an on-site interview at Sandia National Laboratories, there may be additional steps necessary to ensure compliance with NNSA security requirements prior to the interview date.