Postdoctoral Research Associate - Numerical analysis and development of quantum chemistry solvers using AI-hardware

What You Will Do

The Physics and Chemistry of Materials group (T-1) at Los Alamos National Laboratory is seeking qualified applicants for a postdoctoral position opening on the "Scalable Ecosystem for Complex Chemistry Simulations'' Directed Research project and possibly related projects. The successful candidate will be expected to perform outstanding research at the intersection of numerical analysis and computational chemistry, including algorithmic development and high-performance implementations on LANL's state-of-the-art Institutional Computing resources. This project will develop critical theoretical and algorithmic tools to be used for chemistry and material science applications. Prior knowledge and experience in computational chemistry is not necessary. The research involves multiple areas of computational science (high-performance computing), numerical linear algebra, theoretical physics, chemistry, and materials science, and will provide the successful candidate with excellent opportunities to collaborate with experts from both LANL and other DOE labs (SNL, ORNL, etc). We provide unique opportunities for cross disciplinary collaborations, scientific workshop organization, and conference attendance. Outstanding applicants may be nominated for prestigious LANL-funded fellowships, enabling the pursuit of independent research. The candidate will also be able to opt for a part-time position.

What You Need

Minimum Job Requirements:

  • Demonstrated experience in any of the following areas: numerical analysis and/or numerical linear algebra.
  • Demonstrated experience with programming in languages such as Fortran, C/C++, and/or python.
  • Demonstrated experience in conducting original scientific research through peer reviews publications.
  • Excellent communication skills (both oral and written).

Education/Experience: A PhD in Applied Mathematics, Numerical Analysis, Computational Physics or Chemistry, Computer Science, Scientific Computing, or related fields, completed within the last five years or soon to be completed.

Desired Qualifications:

  • Expertise in numerical analysis applied to algorithms running on GPU or AI-Hardware architectures.
  • Experience with parallel programming.
  • Experience with Machine Learning and Neural Networks.
  • Familiarity with one or more of the following: quantum mechanics, numerical analysis, numerical linear algebra, scientific computing, analytical mechanics, chemistry, material science, or statistical mechanics.
  • Programming experience with CUDA, HIP, Kokkos, or other portable GPU coding paradigms.
  • Significant experience with High Performance Computing (HPC) using Fortran, or C/C++.
  • Experience developing molecular dynamics or electronic structure codes such as: LAMMPS, DFTB+, SIESTA, Quantum ESPRESSO, or similar.
  • Ability to work independently.
  • Ability to adapt to new requirements for projects and be flexible enough to learn new areas of research as needed.
  • Ability to work effectively as a part of a team in a multi-disciplinary environment and interact with people with a variety of expertise.

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.

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 $94,500. For more information go to Postdoc Program website at .

Note to Applicants:

For more information on Postdoc program at LANL, please refer to

Candidates may be considered for a Director's Fellowship and outstanding candidates may be considered for the prestigious Marie Curie, Richard P. Feynman, J. Robert Oppenheimer, or Frederick Reines Fellowships. For general program information, refer to the Postdoc Program web page
Contact: Dr. A Niklasson (, Dr. C Negre (, Dr. J Finkelstein ( 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.

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.

Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer and supports a diverse and inclusive workforce. All employment practices are based on qualification and merit, without regard to 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 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 or call 1-505-665-4444 option 1.