Postdoctoral Appointee – Computational Quantum Chemistry for X-ray Spectroscopies

The AMO Physics group within Argonne’s Chemical Sciences and Engineering Division (CSE) invites applications for a Postdoctoral Appointee position. Our research investigates fundamental x-ray and optical interactions with atoms and molecules in gases, clusters, and liquids, providing a scientific foundation for Department of Energy–relevant applications.

This appointment will emphasize theoretical modeling of x-ray spectroscopies sensitive to molecular chirality; simulations of x-ray–induced ultrafast electron-transfer, decay, and nuclear dynamics in gas- and liquid-phase systems; and the development and application of nonlinear x-ray spectroscopies. The successful candidate will work closely with experimental collaborators conducting measurements at large-scale x-ray user facilities, including synchrotrons and x-ray free-electron lasers.

Key Responsibilities

• Perform electronic-structure calculations using ab initio quantum chemistry methods and software (commonly CASSCF-based approaches)

• Investigate a range of molecular systems, including:

  • Transition-metal complexes (e.g., chiral ruthenium and iridium complexes)

  • Local and nonlocal inner-shell decay processes in solvated ions and transition-metal complexes

  • Small gas-phase molecules and organic chiral compounds

• Compute accurate transition moments beyond the electric-dipole approximation and simulate x-ray observables, including x-ray absorption, x-ray scattering, x-ray circular dichroism, photoelectron spectra, and nonlinear x-ray signals

• Model ultrafast molecular dynamics using time-resolved observables, including numerical solutions of the time-dependent Schrödinger equation and classical molecular dynamics techniques

• Publish results in peer-reviewed journals and present findings at scientific conferences

• Engage in collaborative research across Argonne and with external partners

Position Requirements

• Recent or soon-to-be-completed PhD (within the last 0-5 years) in field of physics, chemistry, or physical chemistry

• Demonstrated expertise in theoretical quantum chemistry and experience with quantum chemistry packages (e.g., Molpro, NWChem)

• Strong skills in developing and implementing computational and numerical methods; familiarity with parallel computing on CPU/GPU architecture is desirable

• Proficiency in Python for computing observables and analyzing quantum chemistry outputs

• Interest in ultrafast x-ray science and synchrotron/FEL sources, with a focus on theoretical frameworks that enable interpretation of experimental measurements

• Excellent written and oral communication skills, including the ability to prepare publications and technical reports

• Ability to work independently and effectively as part of a multidisciplinary research team

• Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork

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Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.

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