Postdoctoral Appointee – Computational Quantum Chemistry for X-ray Spectroscopies

Argonne National Laboratory • Lemont, IL

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About The Position

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.

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

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

Benefits

• comprehensive benefits are part of the total rewards package
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What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree