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‑the‑art theoretical chemistry tools to investigate ultrafast and quasi‑equilibrium phenomena 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.

• Perform computational investigation of ultrafast charge transfer and non‑equilibrium phenomena in realistically large solid/solid, solid/liquid, and solid/gas interfacial systems.
• Implement spectroscopic modules in electronic structure theory software packages, including but not limited to Core Level, Infrared, and Raman spectroscopy. Preferred languages include Python, Fortran, etc.
• Leverage observations from in‑house core‑level spectroscopy (X‑ray Photoelectron Spectroscopy, X‑ray Adsorption Spectroscopy, etc.) and chemistry domain knowledge to develop a unified mechanistic explanation that connects theory and experiment.
• Work collaboratively with theorists and experimentalists.
• Actively publish in peer‑reviewed journals and contribute to scientific research papers and reports.

• Ph.D. in Chemistry, Physics, Materials Science, or a related field.
• Experience with Density Functional Theory, Molecular Dynamics (ab‑initio or nonadiabatic), and kinetic modeling.
• Experience with Machine Learning Interatomic Potential (MLIP) accelerated simulations.
• Demonstrated coding ability in Fortran, Shell, or Python with development experience.
• Deep knowledge of excited states and ultrafast phenomena.
• Track record of applications of electronic‑structure theory code and software such as VASP and QE.
• Experience collaborating closely with experimentalists and interpreting experimental observations.

• Knowledge of spectroscopy.
• Background in heterogeneous catalysis is ideal.
• Preferred non‑equilibrium methods can be kinetic theory, constrained‑DFT, TDDFT, TDDFT tight‑binding, or NAMD.

• 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 potential renewal based on performance, funding, and operational needs. Candidates must have less than 3 years of paid postdoctoral experience. Salary depends on post‑degree experience.
• Salary range: Union‑represented position. Salary range is $69,084 – $82,836, expected to start at $69,084 or higher. Postdoctoral positions are stepped according to union contract.
• Background check: The position is subject to a background check. Past convictions will be evaluated for relevance to the role; a conviction history will not automatically disqualify an applicant.
• Work modality: Work will be primarily performed at Lawrence Berkeley National Lab, 1 Cyclotron Road, Berkeley, CA. A REAL  other acceptable identification is required for site access (for more information ).

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. Berkeley Lab is an Equal Opportunity Employer and welcomes applications from individuals who can contribute to our mission of scientific discovery, excellence, and professionalism. All qualified applicants will be considered 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 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.