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First-principles Computational Simulations - Postdoctoral Researcher

Entry Level | Full-time
Postdoctoral/Fellowship | livermore, CA | 01/27/2021

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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

We have multiple openings for Postdoctoral Researchers in the area of first-principles computational simulations of complex reactive interfaces applicable to the fields of energy capture, storage, and conversion. You will be tasked with utilizing high-performance computing systems to directly simulate interfacial chemical reactions and transport phenomena, elucidate structure-composition-property relationships, investigate degradation mechanisms, and work closely with a multidisciplinary team to develop comprehensive multiscale models based on first-principles calculations, in collaboration with LLNL experimentalists performing concurrent measurements on these materials. Modeling activities will support one or more of the following focus areas within the LLNL Laboratory for Energy Applications for the Future (LEAF): (1) heterogeneous catalysis; (2) CO2 capture; (3) reactive transport in porous materials. This position is in the Quantum Simulations group of the Materials Science Division.

In this role you will

  • Perform large-scale quantum simulations of complex interfaces and characterize interfacial properties.¿
  • Compute free energies and kinetic barriers that govern interfacial chemical reactions and transport processes.
  • Development of models for assessing reactive sites and reaction rates that govern relevant structure-function relationships.
  • Contribute to and actively participate in the conception, design, and execution of research to address defined problems.
  • Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.
  • Collaborate with scientists in a multidisciplinary team environment to accomplish research goals.
  • Document research; publish papers in peer-reviewed journals, and present results within the DOE community and at conferences.
  • Perform other duties as assigned.


  • PhD in Materials Science, Chemistry, Physics, Chemical Engineering, or related field.
  • Knowledge of the concepts of density functional theory and first-principles molecular dynamics simulations.
  • Experience in the application of first-principles simulations to one or more of the following areas: heterogeneous catalysis, polymer degradation, ion transport, solid-liquid and/or solid-solid interfaces.
  • Ability as an innovative theorist with a broad range of experience in ab initio codes, data acquisition, and data analysis methodologies.¿
  • Ability to develop independent research projects documented through publication of peer-reviewed literature.
  • Proficient verbal and written communication skills as reflected in effective presentations at seminars, meetings and/or teaching lectures.
  • Initiative and interpersonal skills with desire and ability to work in a collaborative, multidisciplinary team environment.

Qualifications We Desire

  • Experience with multiscale integration of first-principles calculations within kinetic models, including kinetic Monte Carlo, microkinetic models, and coarse-grained approaches.
  • Experience with the application of machine learning methods to problems of relevance in materials science.
  • Experience with methods for free energy sampling, global minimization, and/or complex optimization.

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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