Electronic Structure Theory Postdoc

Lawrence Berkeley National Laboratory is hiring an Electronic Structure Theory Postdoc within the Chemical Sciences division. This position provides a unique opportunity for development and application of state-of-art theoretical chemistry tools to investigate ultrafast and quasi-equilibrium phenomenon for large, and complex interfacial systems. A primary goal will be bridging the time scale and length scale gap for non-equilibrium phenomena. The computational results are expected to compare with X-ray spectroscopy, and/or pump-probe spectroscopic observations.

You will:

• Perform computational investigation of ultrafast charge transfer, non-equilibrium phenomena in realistically large solid/solid, solid/liquid, solid/gas interfacial systems.
• Code implementation of spectroscopic modules in electronic structure theory software packages, including but not limited to Core Level, Infrared, and Raman Spectroscopy. Language can be anything of the candidate's preference, such as Python, Fortran etc.
• Leverage observations from in-the-house core-level spectroscopy, i.e. X-ray Photoelectron Spectroscopy, X-ray Adsorption Spectroscopy, etc., as well as chemistry domain knowledge, to come up with a unified mechanistic explanation that is able to connect theory and experiment.
• Work in a collaborative environment, including both theorists and experimentalists.
• Actively publish in peer-reviewed journals and contribute to scientific research papers and reports.

We are looking for:

• Ph.D. in Chemistry/Physics/Materials Science, or similar fields.
• Density Functional Theory, Molecular Dynamics (ab-initio MD and/or nonadiabatic MD), Kinetic Modeling.
• Machine Learning Interatomic Potential (MLIP) accelerated simulations.
• Demonstrated ability of coding in Fortran, Shell, or Python with development experiences.
• Deep knowledge in excited states and ultrafast phenomena.
• Track records of applications of electronic structure theory code and software, such as VASP, QE.
• Experience working closely with experimentalists and understanding experimental observations.

Desired skills/knowledge:

• Knowledge of spectroscopy.
• Heterogeneous catalysis background is ideal.
• The preferred non-equilibrium method can be of the candidate's choice, such as kinetic theory, constrained-DFT, TDDFT, TDDFT tight binding, or NAMD.

Additional information:

• Application date: Priority consideration will be given to candidates who apply by March 13, 2026. Applications will be accepted until the job posting is removed.
• Appointment type: This is a full-time 2 year, postdoctoral 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. Salary for Postdoctoral positions depends on years of experience post-degree.
• Salary range: This position is represented by a union for collective bargaining purposes. The salary range for this position is $69,084 - $82,836 and is expected to start at $69,084 or above. Postdoctoral positions are paid on a step schedule per union contract and salaries will be predetermined based on postdoctoral step rates. Each step represents one full year of completed post-Ph.D. postdoctoral experience.
• Background check: This position is 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 modality: Work will be primarily performed at: Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA. A REAL ID or other acceptable form of identification is required to access Berkeley Lab sites (for more information click here).

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

Equal Employment Opportunity Employer: The foundation of Berkeley Lab is our Stewardship Values: Team Science, Service, Trust, Innovation, and Respect; and we strive to build community with these shared values and commitments. Berkeley Lab is an Equal Opportunity Employer. We heartily welcome applications from all who could contribute to the Lab's mission of leading scientific discovery, excellence, and professionalism. In support of our rich global community, all qualified applicants will be considered for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, disability, age, protected veteran status, or other protected categories under State and Federal law.

Berkeley Lab is a University of California employer. It is the policy of the University of California to undertake affirmative action and anti-discrimination efforts, consistent with its obligations as a Federal and State contractor.

Misconduct Disclosure Requirement: 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.