Agentic AI and Multiscale Atomistic-to- Continuum Modeling Postdoctoral Research Associate

Los Alamos National Laboratory; Los Alamos (NM); On-site; USD 90,000 - 109,000; Full time

Job summary

Los Alamos National Laboratory seeks a postdoctoral researcher to advance agentic AI for scientific discovery and multiscale materials modeling. The role combines AI-driven frameworks with physics-based research connecting atomistic simulations to continuum-scale descriptions of materials under extreme conditions.

The successful candidate will join a multidisciplinary team spanning AI, computational materials science, atomistic simulation, theoretical physics, and continuum multiphysics

Qualifications

• Ph.D. in a closely related field completed within the past five years or by start date.
• Experience integrating AI agents or AI-driven workflows in scientific computing.
• Experience with atomistic and continuum simulations is preferred.

Responsibilities

• Advance agentic AI for scientific discovery and multiscale materials modeling.
• Develop AI-driven scientific-computing frameworks linking atomistic and continuum models.
• Collaborate across AI, materials science, and physics teams; ensure reproducibility.

Skills

Agentic AI & automation

Scientific computing

Python/C++/Fortran

Multiscale modeling

Physical modeling

Education

Ph.D. in Physics/Materials Science/Engineering

Tools

LAMMPS

HPC frameworks

Job description

What You Will Do

XTD-PRI and T-1 are seeking an outstanding postdoctoral researcher to advance agentic AI for scientific discovery and multiscale materials modeling. The position combines the development of AI-driven scientific-computing frameworks with physics-based research connecting atomistic simulations to continuum-scale descriptions of materials under extreme conditions.

The successful candidate will join a multidisciplinary team spanning artificial intelligence, computational materials science, atomistic simulation, theoretical physics, and continuum multiphysics modeling. The central research objective will be to develop atomistic simulation approaches capable of reproducing critical experimental observables and develop continuum models from these simulations. AI will play a key role, both in running the atomistic simulations and developing the scale bridging models. This work will investigate both autonomous and human-in-the-loop approaches, with an emphasis on physical reasoning, scientific validation, reproducibility, and appropriate researcher oversight.

Critically, these approaches will need to work across wide ranges of materials science, including organic and soft matter system as well as metals and materials. Research may include constitutive descriptions, reduced-order models, coarse-graining strategies, uncertainty quantification, and methods for transferring information across spatial and temporal scales. For example, an agentic workflow might identify a gap in a continuum material model, propose targeted atomistic calculations, evaluate the resulting evidence, and support iterative model refinement.

The position offers opportunities to advance both the underlying materials physics and the methods by which AI agents conduct reliable computational research.

You will have opportunities to:

• Develop the skills needed to become a next-generation scientist using agentic AI. Gain hands‑on experience framing scientific questions, directing AI agents, evaluating their work, recognizing limitations, independently verify results and managing AI‑assisted research. Help define the practical skills, training methods, and research practices that prepare the scientific workforce to use agentic AI effectively and responsibly.
• Build experience in both atomistic and continuum simulations of chemistry and materials science. This will include a range of simulations including electronic structure theory and fluid dynamics, as well as simulations at intermediary length scales.
• Develop scientific‑computing frameworks that connect AI models, atomistic simulations, continuum models, scientific knowledge, analysis tools, and high-performance computing resources.

The position provides substantial opportunity to define new research directions of agentic AI, atomistic materials modeling and continuum computational physics.

What You Need

Minimum Job Requirements

1. Applicants must have the ability to obtain a Q‑clearance, which typically requires U.S. Citizenship.
2. Demonstrated expertise in three of the following five below:

Agentic AI and Scientific Automation

• Experience developing, integrating, or evaluating AI agents, tool‑using language‑model systems, or AI‑driven research workflows. Relevant experience may include research planning, tool integration, multi‑agent coordination, automated analysis, or deployment in scientific‑computing environments. Experience with Codex, Claude, or comparable systems is relevant; expertise in a particular platform is not required.

Computational Materials Modeling

• Demonstrated experience with computational modeling of materials using electronic structure theory, molecular dynamics, coarse graining, continuum modeling, or closely related computational methods.

Scientific Computing

• Experience developing scientific software or computational research workflows using languages such as Python, C++, Fortran, or similar languages.

Physical Modeling

• Demonstrated ability to formulate computational or theoretical models from physical principles and analyze complex simulation data.

Scientific Research

• Demonstrated record of scientific research through peer‑reviewed publications, conference presentations, technical reports, or equivalent research products.

Education/Experience

A Ph.D. in Physics, Materials Science, Mechanical Engineering, Chemical Engineering, Computational Science, Applied Mathematics, Chemistry, or a closely related field completed within the past five years, or completion of all Ph.D. requirements by the start of the appointment.

Collaboration

Ability to work effectively as part of a multidisciplinary research team and communicate with researchers from different scientific backgrounds.

Desired Qualifications

Candidates are not expected to have experience in all of these areas. We are particularly interested in researchers who have strong interest in agentic AI and expertise in modeling atleast one physical scale and are interested in developing methods that connect multiple time/length scales.

• Agentic AI or autonomous scientific‑computing workflows.
• Development of modular interfaces between AI systems, simulation codes, analysis tools, and HPC environments.
• AI‑assisted model development, calibration, validation, or uncertainty quantification.
• Molecular dynamics and atomistic materials simulation.
• LAMMPS or related molecular simulation packages.
• Classical or machine‑learned interatomic potentials (MLIPS).
• Multiscale or coarse‑grained modeling.
• Constitutive modeling and material response.
• Continuum mechanics or computational multiphysics.
• Finite volume / Finite element modeling.
• Thermodynamics and statistical mechanics.
• Materials subjected to high pressure, high temperature, large deformation, or other extreme conditions.
• Machine learning methods for physical science.
• High‑performance computing and large‑scale scientific simulation.
• Methods for connecting information across atomistic, mesoscale, and continuum descriptions.

Work Environment

Work Location

The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.

The successful candidate will work within a collaborative mentoring team with expertise spanning agentic AI frameworks, atomistic materials modeling, computational physics, and continuum‑scale multiphysics simulation. The postdoctoral researcher will be encouraged to develop an independent research identity while working across these areas.

The initial postdoctoral appointment is typically for two years, with the possibility of a third‑year extension in accordance with LANL Postdoctoral Program requirements.

Outstanding candidates may also be considered for LANL postdoctoral fellowships.

Salary

Competitive salaries are based on the date the PhD degree requirements were completed or the degree was awarded. Starting salary for a new graduate is currently $99,500. For more information go to Postdoc Program website at https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php .

Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.

Where You Will Work

Located in beautiful northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. Our generous benefits package includes:

• PPO or High Deductible medical insurance with the same 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)

Additional Details

Directive 206.2

Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2. Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.

Clearance: Q

Position will be cleared to this level. Selected applicants will be subject to a background investigation conducted by or on behalf of the Federal Government, and must meet eligibility requirements* for access to classified matter. This position requires a Q clearance, and obtaining such clearance requires US Citizenship except in extremely rare circumstances. Dependent upon the position, additional authorization to access classified information may be required, which may or may not be available to dual citizens. Receipt of a Q clearance and additional access authorization ultimately is a decision of the Federal Government and not of Triad.

*Eligibility requirements: To obtain a clearance, an individual must be at least 18 years of age; U.S. citizenship is required except in very limited circumstances. See DOE Order 472.2 for additional information.

New-Employment Drug Test

The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre‑offer.

Internal Applicants

Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy Policy P701 for applicant eligibility requirements.

Equal Opportunity

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. To request such an accommodation, please send an email to [e-mail] or call (505)-664-6947.