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Quantum Simulations - Postdoctoral Researcher

Entry Level | Full-time
Physical Life Sciences | livermore, CA | 11/01/2021

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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 an opening for a Postdoctoral Researcher in the field of first-principles quantum mechanical and atomistic modelingof high-pressure phenomena. The emphasis will be on exploring high temperature properties of solids near melting, equation of state (EOS) development, and prediction of high-pressure-temperature phase diagrams and shear modulus. Postdoctoral candidates with a background in theoretical condensed matter physics or computational material science are especially encouraged to apply. The candidate will work closely with a multidisciplinary team in support of projects sponsored by NNSA. The position is in the Quantum Simulations Group of the Physics Division.

In this role you will 

  • Design and perform accurate simulations using state-of-the-art approaches, including first principles and classical molecular dynamics to study phase transitions induced by temperature, pressure and shear.
  • Develop and apply theoretical free-energy models to compute phase diagrams and build physics-based multiphase EOS, including the potential application of machine-learning techniques towards the construction of the models.
  • Develop and implement novel approaches to: (1) connect macroscopic properties with atomic-scale simulations, (2) increase simulation accuracy, or (3) improve simulation efficiency to enable longer simulations or larger-scale systems.
  • Publish research results in external peer-reviewed scientific journals and participate in conferences.
  • Present formal and informal overviews of research progress at weekly meetings.
  • Participate in existing Division collaborations and alliances with academia and industry.
  • Pursue independent (but complementary) research interests and interact with a broad spectrum of scientists internally and externally.
  • Perform other duties as assigned. 


  • Ph.D. in theoretical condensed matter physics, chemistry, materials science, or a related field.
  • Expertise in the application of first principles electronic structure methods and molecular dynamics to materials simulations.
  • Solid background in condensed matter and statistical physics.
  • Experience with massively parallel computing.
  • Ability as an innovative theorist with a broad range of experience in simulation codes, data acquisition, data analysis, and coding.
  • Ability to think critically and develop independent research projects through literature reviews, attendance of talks/seminars, and publication of peer-reviewed manuscripts.
  • Proficient verbal and written communication skills as reflected in effective presentations at seminars, meetings and/or teaching lectures, and scientific publications.
  • Initiative and interpersonal skills with a clear desire and ability to work in a collaborative, multidisciplinary team environment.

Qualifications We Desire

  • Experience in one or more of the following areas: atomistic potential development, classical molecular dynamics, machine learning algorithms, development of EOS and free energy models.
  • Proficiency in Python, C++, and/or FORTRAN.
  • Experience with genetic and/or metadynamics crystal stricter methods.

Additional Information

Why Lawrence Livermore National Laboratory?

  • Included in 2021 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.

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.

Pre-Placement Medical Exam

A job related pre-placement medical examination may be required.

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

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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