Postdoctoral researcher in High-Performance Computing for Atomistic Simulations

What You Will Do

The Physics and Chemistry of Materials group (T-1) at Los Alamos National Laboratory seeks qualified applicants for a Postdoctoral Research appointment as a part of the "High Explosive Molecular Dynamics" project and the "Exploiting massive parallelism and hybrid architectures for ab initio simulations across multiple temperature regimes" LDRD-ER project. You will help push the boundaries of science and strengthen national scientific and technical capabilities in a highly engaging scientific environment. You will be responsible for developing, building, and maintaining scientific software and workflows for energetic materials simulations on some of the nation's most powerful supercomputers. You will develop and optimize our planewave-based Density Functional Theory code on hybrid architectures (CPUs and GPUs) which will then be deployed on our newest Nvidia supercomputer. You will also be responsible for running calculations using this code. 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. Our goal is to provide innovative and creative solutions needed to solve technical problems across the Laboratory's missions, including energy security, stockpile stewardship, and global threat reduction. Prior experience in computational chemistry or physics is not required.

What You Need

Minimum Job Requirements:

  • Experience in modern programming languages for scientific computing such as C++/Fortran and/or python.
  • Experience building scientific codes in a High-Performance Computing environment.
  • Experience with either MPI or a GPU coding language (CUDA/HIP etc.)
  • Demonstrated experience in conducting original scientific research through peer reviewed publication record.
  • Excellent communication skills (both oral and written.
  • Ability to adapt to new requirements for projects and be flexible enough to learn new areas of research as needed.

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

Desired Qualifications:
  • Substantial experience in computer programming using compiled languages such as Fortran or C++.
  • An interest and/or willingness to learn about Density Functional Theory, energetic materials, and computational chemistry/physics.
  • Experience with Spack
  • Substantial experience with Fortran and interfacing with C
  • Prior work on the DOE Exascale Computing Project
  • Prior experience with the development of LAMMPS source code
  • Experience in running large-scale computational physics, chemistry, or materials science codes based on atomistic quantum-chemical approaches and/or molecular dynamics using classical force-fields.
  • Ability to work effectively as a part of a team in a multi-disciplinary environment and interact with people with a variety of expertise.

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. Joshua Finkelstein (

This position will be physically located in Los Alamos, New Mexico.
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.

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 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