Postdoctoral Research Associate Positions in AI/ML-Driven Molecular Discovery, Quantum Algorith[...]

Los Alamos National Laboratory; Los Alamos (NM); On-site; USD 65,000 - 90,000; Full time

Benefits offered by this job

Medical Insurance

Dental Insurance

Life Insurance

Parental Leave

401(k) Plan

Tuition Assistance

Flexible Schedule

Onsite Gym

Relocation Support

Job summary

Los Alamos National Laboratory seeks postdoctoral researchers to develop integrated bio-inspired molecular design and simulation for critical materials and f-element separation. You will work at the interface of quantum chemistry, machine learning, and quantum dynamics, collaborating across theory, experiment, and data science teams.

The position emphasizes cross-disciplinary collaboration and a two-year appointment with potential extension, onsite in Los Alamos, NM.

Qualifications

• Ph.D. in Computational Chemistry, Physics, Biology, or related field completed within the last five years.
• Strong background in theoretical chemistry, computational chemistry, chemical physics, or related field.
• Experience with first-principles electronic structure methods including density functional theory and multireference methods.
• Experience in atomistic simulation of molecular/biological systems (MD, etc.).
• Programming experience in at least one scientific language (Python, Fortran, C/C++, Julia).
• Experience with AI/ML workflows in computational chemistry/materials science.
• Evidence of original research via publications/preprints.
• Ability to work creatively and independently while collaborating in a multidisciplinary team.

Responsibilities

• Join a multidisciplinary team focusing on bio-inspired molecular design and simulation.
• Apply quantum algorithms to heavy elements and lanthanides/actinides separation.
• Collaborate with theory and experimental scientists and data/computational specialists.

Skills

Theoretical chemistry

Computational chemistry

Density functional theory

Multireference methods

Molecular dynamics

Python

Fortran

C/C++

Julia

AI/ML workflows

Research publication

Education

Ph.D. in Computational Chemistry/Physics/Biology

Tools

Python

Fortran

C/C++

Julia

Job description

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.

What You Need

Minimum Job Requirements

• 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.

Education/Experience

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

Desired Qualifications

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.

Contact

• Dr. Ping Yang ([e-mail])

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.

Note to Applicants

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.

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.

• 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.

No Clearance

Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre‑employment background checks.

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.

If you experience any technical issues, please email [e-mail] for assistance.