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First-Principles Modeling - Postdoctoral Researcher

Lawrence Livermore National Laboratory
Livermore, California, (US)
Closing date
21 Mar 2023

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Job Details

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.


$108,840 Annually

Job Description

We have multiple openings for Postdoctoral Researchers in the field of first-principles modeling of high-pressure phenomena. The emphasis will be on: (1) development and application of methods, including machine learning algorithms, for predicting phase transitions and computing phase diagrams; and (2) discovery of novel energetic materials, which can be synthesized under the application of pressure. Postdoctoral candidates with a background in theoretical condensed matter physics or computational material science are especially encouraged to apply. 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 electronic structure theory, and first principles and classical molecular dynamics.
  • Develop and apply theoretical models to predict crystal structures at finite temperature and compute free energies of solids and liquids and melting curves.
  • Application of machine learning techniques to enhance the theoretical modeling.
  • 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 both of the following areas: classical molecular dynamics simulations, machine learning algorithms.
  • Proficiency in Python, C++, and/or FORTRAN.
  • Experience with genetic and/or metadynamics crystal structure prediction methods.


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, open to those who have been awarded a PhD at time of hire date.

Why Lawrence Livermore National Laboratory?






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.)

Pre-Employment Drug Test

External applicant(s) selected for this position must 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

We are an equal opportunity employer that is committed to providing all with a work environment free of discrimination and harassment. 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.

We invite you to review the Equal Employment Opportunity posters which include EEO is the Law and Pay Transparency Nondiscrimination Provision.

Reasonable Accommodation

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 use our online form to submit a request.

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.




Lawrence Livermore National Laboratory (LLNL) is the go-to laboratory for science and technology solutions to the toughest and most important problems affecting national and global security. If you are interested in contributing to pushing the frontiers of knowledge to build the scientific and technological foundation that will be needed to address national security issues, then we invite you to apply.

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