Theory Facility Postdoctoral Fellow

Lawrence Berkeley National Lab’s (LBNL) Molecular Foundry Division has an opening for a Postdoctoral Fellow to join our vibrant theory user facility.

Working under the mentorship of Dr. David Prendergast, you’ll collaborate at the intersection of electronic structure theory, molecular dynamics, and cutting-edge computational methods. This role offers a unique opportunity to engage with a highly collaborative scientific community and make meaningful contributions to user-driven research projects.

What You Will Do:

• Conduct advanced theoretical and computational research using high-performance computing resources.
• Collaborate closely with internal and external experimental and theory user groups.
• Publish high-impact research in peer-reviewed journals and present findings at leading national/international conferences.
• Contribute to group activities such as scientific presentations, software installation, and mentoring junior researchers.
• Foster a positive, inclusive, and safe work environment.

What is Required:

• A Ph.D. in Physics, Chemistry, Materials Science, or a related field with an emphasis on high-performance computing.
• Proven experience in method development, scientific programming, and numerical software development.
• Expertise in at least one of the following areas:
• First-principles electronic structure theory
• Statistical mechanics
• Molecular dynamics
• Strong track record of publishing research, including primary authorship and experience with peer-review processes.
• Excellent communication skills—written, oral, and visual—especially when translating scientific ideas across disciplines.
• Proficiency with scientific programming languages (Fortran, C/C++, Python), Linux environments, and data analysis workflows.

Desired Qualifications:

• Familiarity with modern software development practices (e.g., version control, collaborative coding).
• Knowledge of both quantum chemistry and plane-wave basis methods.
• Experience in developing force fields for molecular dynamics simulations.
• Exposure to machine learning techniques such as deep learning and Gaussian processes.

Notes:

• This is a full time, exempt from overtime pay (monthly paid), 2 year (benefits eligible), Postdoctoral Fellow appointment with the possibility of renewal based upon satisfactory job performance, continuing availability of funds, and ongoing operational needs. You must have less than 3 years of paid postdoctoral experience.
• This position is represented by a union for collective bargaining purposes. Postdoctoral Fellow positions are paid on a step schedule per union contract and salaries are predetermined based on postdoctoral step rates. Each step represents one full year of completed post-Ph.D. postdoctoral and/or related research experience. This position has a targeted monthly salary range of $6,823.00 - $7,607.00 and is expected to start at $6,823.00 or above. 
• As a condition of employment, the finalist will be required to disclose if they are subject to any final administrative or judicial decisions within the last seven years determining that they committed any misconduct, are currently being investigated for misconduct, left a position during an investigation for alleged misconduct, or have filed an appeal with a previous employer.
• This position may be subject to a background check. Any convictions will be evaluated to determine if they directly relate to the responsibilities and requirements of the position. Having a conviction history will not automatically disqualify an applicant from being considered for employment.
• Work will be primarily performed at: Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA.

Want to learn more about working at Berkeley Lab? Please visit: careers.lbl.gov

Berkeley Lab is an Equal Opportunity and Affirmative Action Employer. In support of our rich community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, or protected veteran status.