Electronic Structure Theory Postdoc

Chemical Sciences, Materials Science, Theoretical Chemistry
Berkeley, California, United States
1 March 2026
€82836 / year
Full Time Postdoctoral Research

Job Description

Organization: Lawrence Berkeley National Laboratory

Division: Chemical Sciences

Lawrence Berkeley National Laboratory is hiring an Electronic Structure Theory Postdoc within the Chemical Sciences Division. This position provides a unique opportunity for the development and application of state-of-the-art theoretical chemistry tools to investigate ultrafast and quasi-equilibrium phenomena for large, complex interfacial systems. A primary goal is to bridge the time scale and length scale gap for non-equilibrium phenomena. 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 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 Core Level, Infrared, and Raman spectroscopy, using languages such as Python, Fortran, or others.
  • Leverage in-house core-level spectroscopy observations such as X-ray Photoelectron Spectroscopy and X-ray Absorption Spectroscopy to develop unified mechanistic explanations connecting theory and experiment.
  • Work collaboratively with 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 related field.
  • Experience with Density Functional Theory, Molecular Dynamics (ab-initio MD and/or nonadiabatic MD), and kinetic modeling.
  • Experience with Machine Learning Interatomic Potential (MLIP) accelerated simulations.
  • Strong coding skills in Fortran, Shell, or Python.
  • Deep knowledge of excited states and ultrafast phenomena.
  • Track record using electronic structure software such as VASP or Quantum ESPRESSO.
  • Experience collaborating with experimentalists and interpreting experimental data.

Desired Skills:

  • Knowledge of spectroscopy.
  • Background in heterogeneous catalysis.
  • Experience with non-equilibrium methods such as kinetic theory, constrained-DFT, TDDFT, TDDFT tight binding, or NAMD.

Additional Information:

  • Application Deadline: Priority consideration for applications received by 2026-03-13. Applications accepted until the posting is removed.
  • Appointment Type: Full-time, 2-year postdoctoral appointment with possibility of renewal based on performance and funding availability. Candidates must have less than 3 years of paid postdoctoral experience.
  • Salary Range: $69,084 – $82,836 per year. Starting salary expected at $69,084 or above based on postdoctoral step rates per union contract.
  • Work Location: Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA, United States.
  • Background Check: Subject to background check.

Berkeley Lab is an Equal Opportunity Employer and a University of California employer committed to diversity, equity, and inclusion.

Location

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