Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling

What You Will Do

The Physics and Chemistry of Materials group (T‑1) at Los Alamos National Laboratory seeks a highly motivated Postdoctoral Researcher to develop and apply advanced electronic structure, atomistic simulation, and AI/ML methodologies for understanding and controlling rare‑earth element (REE) chemistry. The successful candidate will work at the intersection of quantum chemistry, machine learning, and reactive molecular simulations to investigate REE coordination, separation, and interfacial processes, while developing predictive computational tools that bridge atomistic mechanisms and experimentally observable properties.

This position offers exceptional opportunities for cross-disciplinary collaboration, scientific workshop organization, and conference attendance.

• Ph.D. in Chemistry, Physics, Materials Science, Chemical Engineering, or a related field completed within the last five years.
• Experience with first‑principles electronic structure methods, including DFT and/or TD‑DFT.
• Experience performing atomistic simulations of molecular and/or condensed‑phase systems.
• Experience with machine learning, data science, uncertainty quantification, or surrogate modeling for chemical systems.
• Demonstrated ability to work creatively and independently as well as learn and collaborate with experts as part of a multi‑disciplinary team.
• Excellent communication and writing skills, as evidenced by publications, cover letter, and interview.

• Experience in separations science, coordination chemistry, and materials discovery.
• Familiarity with molecular dynamics simulations, reactive chemistry, and automated reaction discovery.
• Experience with advanced electronic structure methods such as CASSCF, GW/BSE, relativistic methods, or spin‑orbit coupling treatments.
• Knowledge of spectroscopy simulations, including X‑ray, UV‑Vis, Raman, or IR spectroscopy.
• Experience developing or applying machine‑learning interatomic potentials, reactive neural network potentials, or active‑learning workflows.
• Experience using high‑performance computing platforms and large‑scale scientific modeling.
• Experience with model verification, validation, and uncertainty quantification, integration of simulation and experimental observations, and management of scientific datasets.
• Experience in computer programming using modern computing languages. Programming skills in Python and/or scientific computing environments.
• Demonstrated ability to work independently and with minimum supervision.
• Willingness to work productively on multiple projects.

The work location for this position is onsite in Los Alamos, NM.

• Dr. Sergei Tretiak (serg)
• Dr. Arjen van Veelen (arjen.vanveelen)

Located in beautiful northern New Mexico, Los Alamos National Laboratory is a multidisciplinary research institution engaged in strategic science on behalf of national security.

• PPO or high‑deductible medical insurance with a large nationwide network
• Dental and vision insurance
• Free basic life and disability insurance
• Paid childbirth and parental leave
• Award‑winning 401(k) (6% matching plus 3.5% annually)
• Learning opportunities and tuition assistance
• Flexible schedules and time off (PTO and holidays)
• Onsite gyms and wellness programs
• Extensive relocation packages (outside a 50 mile radius)

Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by federal, state, and local laws and regulations.

The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process.

No security clearance is required for this position. Selected candidates will be subject to drug testing and other pre‑employment background checks.