Postdoctoral Research Associate Positions in AI​/ML-Driven Molecular Discovery, Quantum Algorith

What You Will Do

T-1 groups at Los Alamos National Laboratory are seeking several highly motivated postdoctoral researchers to join a dynamic multi-disciplinary team that 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 be working 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.

• A Ph.D. in Physics, Chemistry, Materials Science, or related physical sciences, completed within the last 5 years or to be completed soon.
• 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, etc.
• Programming experience in at least one scientific programming language, such as Python, Fortran, C/C++, Julia, or a related language.
• Demonstrated experience with the development of AI/ML scientific workflows applied to computational chemistry or materials science
• Demonstrated experience conducting original scientific research, as evidenced by peer‑reviewed publications, preprints, or other scholarly research outputs.
• Demonstrated ability to work creatively and independently, while also collaborating effectively as part of a diverse multidisciplinary team.

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

In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying at least one of them:

• 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 with using quantum computing capability development to advance both quantum and classical computational methods.

• Dr. Ping Yang (pyang)

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

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.

• 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 a fellowship 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 position and positions requiring the ability to obtain a DOE Q clearance.