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Computational Modeling - Postdoctoral Researcher

Entry Level | Full-time
Postdoctoral/Fellowship | livermore, CA | 01/18/2021

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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 looking for individuals that demonstrate an understanding of working in partnership with team peers, who engage, advocate, and contribute to building an inclusive culture, and provide expertise to solve challenging problems.

Job Description

Note:  This is a two-year Postdoctoral appointment with the possibility of extension to a maximum of three years. Eligible candidates are recent PhDs within five years of the month of the degree award at time of hire date.

We have an opening for a postdoctoral researcher in computational modeling of chemically reactive degradation processes. You will focus on using all-atom quantum-based approaches to predict and screen gas-, surface-, and condensed-phase chemical reactions involving many potential antagonists that arise as materials age and degrade. Key aspects include the determination of thermodynamic drivers, reaction barriers, and rates for chemical reactions and identification of molecular-scale processes with potential to influence macroscopic material properties. You will be part of an interdisciplinary team and make connections to experimental observables (e.g., mass/vibrational spectra) and continuum-scale models for reactive transport phenomena. This position is in the Computational Chemistry Group in the Reaction Dynamics Group of the Materials Science Division in the Physical and Life Sciences (PLS) Directorate.

In this role you will 

  • Contribute to the conception, design, and execution of computational chemistry research to address defined problems in chemical degradation of materials.
  • Conduct quantum-based modeling of chemical reactions in a wide range of organic and inorganic materials.
  • Connect with experimentalists and modelers tackling complex multiscale, multi physics problems in materials science.
  • Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.
  • Present formal and informal overviews of research progress at regular meetings.
  • Document research; write and publish papers in peer-reviewed journals, and present results within the DOE community, at working group meetings, and at conferences.
  • Perform all assignments in accordance with ES&H, security, and business practice requirements and policies.
  • Perform other duties as assigned.


  • PhD in chemistry, chemical engineering, materials science, physics, or a related discipline.
  • Experience with density functional theory (DFT) and other ab initio or semiempirical approaches as implemented in popular quantum chemistry codes such as Gaussian, GAMESS, VASP, CP2K, NWChem, or similar.
  • Experience with computational approaches to determine reaction paths, barriers, and rates through tools such as the nudged elastic band and transition state theory.
  • Experience in conceiving and implementing numerical methods or analysis with high level language used in scientific computing such as Python, BASH, C/C++, and Fortran.
  • Proficient verbal and written communication and interpersonal skills as reflected in published peer-reviewed papers and effective presentations at seminars, meetings, and/or teaching lectures.
  • Initiative and interpersonal skills with ability to work both independently and in a collaborative, multidisciplinary team environment.

Qualifications We Desire

  • Experience with molecular dynamics simulations of chemically reactive processes.
  • Experience with enhanced sampling methods such as metadynamics or steered dynamics.
  • Experience in connecting atomistic simulation results to experiments and/or to continuum-based models.


Additional Information

Why Lawrence Livermore National Laboratory?

  • Included in 2020 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

LLNL is a Department of Energy (DOE) and National Nuclear Security Administration (NNSA) Laboratory.  Most positions will require a DOE L or Q clearance (please reference Security Clearance requirement).  If you are selected, we will initiate a Federal background investigation to determine if you meet eligibility requirements for access to classified information or matter. In addition, all L or Q cleared employees are subject to random drug testing.  An L or Q clearance requires U.S. citizenship.  If you hold multiple citizenships (U.S. and another country), you may be required to renounce your non-U.S. citizenship before a DOE L or Q clearance will be processed/granted.  For additional information please see DOE Order 472.2.

Equal Employment Opportunity

LLNL is an affirmative action and equal opportunity employer that values and hires a diverse workforce. 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.

If you need assistance and/or a reasonable accommodation during the application or the recruiting process, please submit a request via our online form

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