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Computational Modeling - Postdoctoral Researcher

Job Description


Company Description

Join us and make YOUR mark on the World!

Are you interested in joining some of the brightest talent in the world to strengthen the United States’ security? Come join Lawrence Livermore National Laboratory (LLNL) where our employees apply their expertise to create solutions for BIG ideas that make our world a better place.

We are committed to a diverse and equitable workforce with an inclusive culture that values and celebrates the diversity of our people, talents, ideas, experiences, and perspectives. This is essential to innovation and creativity for continued success of the Laboratory’s mission.


Job Description

We have an opening for a Postdoctoral Researcher in the area of Atomistic Simulations and Machine Learning for materials under extreme conditions. You will generate machine-learned (ML) interatomic models and use them to elucidate the complicated thermochemistry (e.g., nanocarbon synthesis) that ensues. You will collaborate with a cross-disciplinary team comprised of computer scientists, materials scientists, engineers, and chemists to develop advanced thermochemical models from this data, which will feed into a multiscale modeling framework. You will also help further develop our machine learning framework and simulation capability. This position is in the Materials Dynamics and Kinetics group of the Materials Science Division.

In this role you will

  • Develop ML models for reacting materials including organic mixtures and employ them in large scale simulations probing chemical evolution and long time and length scale chemistry.
  • Development and maintenance of our advanced atomistic simulation codes for interatomic model optimization and simulation.
  • Perform and analyze first principles-based simulations (e.g., DFT, DFTB, etc.) to generate reference and validation data enabling ML interatomic model development.
  • Contribute to development of advanced thermochemical models from resulting data.
  • Contribute to development of our ML interatomic model generation and simulation framework.
  • Document research; write and publish papers in peer-reviewed journals, and present results within the DOE community, at working group meetings, and at conferences.
  • Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.
  • Perform other duties as assigned.

Qualifications
  • PhD in Physics, Chemistry, Chemical Engineering, Materials Science, or a related field
  • Experience with scientific code development, including programming in C++, C, and/or Fortran, or an equivalent level compiled language.
  • Experience with large-scale simulations in high-performance computing environments or interatomic potential development.
  • Ability to develop independent research projects through publication of peer-reviewed literature.
  • Proficient verbal and written communication skills as reflected in effective presentations at seminars, meetings and/or teaching lectures.
  • Self-motivated and interpersonal skills with desire and ability to work in a collaborative, multidisciplinary team environment.
  • Ability to develop independent research projects through publication of peer-reviewed literature.

Qualifications we desire

  • Experience developing GPU-accelerated software, e.g., using Cuda, Kokkos, or RAJA.
  • Experience applying machine learning methods for problems in chemistry or materials science. Experience with large-scale simulations in high-performance computing environments.
  • Experience with electronic structure calculations using packages such VASP, NWChem, or similar codes. Experience with molecular dynamics modeling of reactive systems.

Additional Information

All your information will be kept confidential according to EEO guidelines.

Position Information

This is a Postdoctoral appointment with the possibility of extension to a maximum of three years.  Eligible candidates are those who have been awarded a PhD at time of hire date.

Why Lawrence Livermore National Laboratory?

  • Included in 2022 Best Places to Work by Glassdoor!
  • Work for a premier innovative national Laboratory
  • Comprehensive Benefits Package
  • Flexible schedules (*depending on project needs)
  • Collaborative, creative, inclusive, and fun team environment

Learn more about our company, selection process, position types and security clearances by visiting our Career site . 

Security Clearance

None required.  However, if your assignment is longer than 179 days cumulatively within a calendar year, you must go through the Personal Identity Verification process.  This process includes completing an online background investigation form and receiving approval of the background check.  (This process does not apply to foreign nationals.)  For additional information, please see DOE Order 472.2 (link is external) . 

Pre-Employment Drug Test

External applicant(s) selected for this position will be required to pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.

Equal Employment Opportunity

LLNL is an equal opportunity employer that is committed to providing candidates and employees with a work environment free of discrimination and harassment. We value and hire a diverse workforce as it is a vital component of our culture and success. All qualified applicants will receive consideration for employment without regard to race, color, religion, marital status, national origin, ancestry, sex, sexual orientation, gender identity, disability, medical condition, pregnancy, protected veteran status, age, citizenship, or any other characteristic protected by applicable laws.

LLNL invites you to review the Equal Employment Opportunity posters which include EEO is the Law (link is external) and Pay Transparency Nondiscrimination Provision (link is external) .

Reasonable Accommodation

At LLNL, our goal is to create an accessible and inclusive experience for all candidates applying and interviewing at the Laboratory.  If you need a reasonable accommodation during the application or the recruiting process, please submit a request via our online form . 

California Privacy Notice

The California Consumer Privacy Act (CCPA) grants privacy rights to all California residents. The law also entitles job applicants, employees, and non-employee workers to be notified of what personal information LLNL collects and for what purpose. The Employee Privacy Notice can be accessed here .


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