Postdoctoral Research Associate Positions in AI/ML-Driven Molecular Discovery, Quantum Algorithms, and f-Element Chemistry

About the Role

T-1 groups at Los Alamos National Laboratory are seeking several highly motivated postdoctoral researchers to join a dynamic multi-disciplinary team. The role focuses on the development of integrated bio-inspired molecular design and simulation for critical materials and f-element separation, as well as the application of quantum algorithms in heavy elements. The successful candidate will work at the intersection of quantum chemistry, metal-biological systems, quantum dynamics simulations, machine learning, and agentic-AI applied to critical materials and lanthanides/actinides separation. The position offers exceptional opportunities for cross-disciplinary collaborations between theoretical and experimental chemists/physicists and data/computational scientists.

Responsibilities

• Conduct research at the intersection of quantum chemistry, metal-biological systems, and quantum dynamics simulations.
• Develop integrated bio-inspired molecular design and simulation approaches for critical materials and f-element separation.
• Apply quantum algorithms to heavy elements and advance computational methods.
• Collaborate with a diverse multidisciplinary team of theoretical and experimental scientists.
• Publish original research in peer-reviewed journals or other scholarly outputs.

Requirements

• A Ph.D. in Physics, Chemistry, Materials Science, or related physical sciences, completed within the last 5 years or soon to be completed.
• Strong background in theoretical chemistry, computational chemistry, chemical physics, or a closely related field.
• Demonstrated experience with first-principle electronic structure methods, including density functional theory and multireference methods.
• Strong experience with atomistic simulation of molecular and/or biological systems, including molecular dynamics.
• Programming experience in at least one scientific programming language, such as Python, Fortran, C/C++, or Julia.
• Demonstrated experience with the development of AI/ML scientific workflows applied to computational chemistry or materials science.
• Proven ability to conduct original scientific research, as evidenced by peer-reviewed publications, preprints, or other scholarly outputs.
• Ability to work creatively and independently while collaborating effectively as part of a diverse team.

Qualifications

Education/Experience: Ph.D. in Computational Chemistry, Physics, Biology, or a related field completed within the last five years.

Desired Skills

• Experience with lanthanide or actinide chemistry, especially systems where relativistic effects, spin-orbit coupling, strong correlation, or multireference character are important.
• Experience with AI/ML-guided approaches to molecular and materials design.
• Experience with the development of complex scientific workflows on high-performance computing platforms.
• Demonstrated experience in developing quantum or mixed quantum-classical dynamic methods like tensor network, multiple-configurational time-dependent Hartree, or related methods.
• Experience using quantum computing capability development to advance both quantum and classical computational methods.

Benefits

• 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 (for those outside a 50-mile radius).

Additional Information

The appointment is for a duration of two years, with the possibility of a third-year extension based on performance evaluation. Candidates may be considered for fellowships supported by the Center for Nonlinear Studies (CNLS) or G. T. Seaborg Institute. Outstanding candidates may be considered for a Director's Postdoc Fellowship or one of several Distinguished Postdoc fellowships.

We seek to fill both uncleared positions and positions requiring the ability to obtain a DOE Q clearance.

Work Location: Onsite in Los Alamos, NM. All work locations are at the discretion of management.

Due to federal restrictions, citizens of the People's Republic of China (including Hong Kong and Macau), 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 of national security laboratories, including Los Alamos National Laboratory.

Selected candidates will be subject to drug testing and other pre-employment background checks. The Laboratory maintains a substance abuse policy that includes random drug testing. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.

Contact: Dr. Ping Yang (pyang@lanl.gov)