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 scientificfoundation 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 ResponsibilitiesPerform 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 complexesSmall gas-phase molecules and organic chiral compoundsCompute 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 signalsModel ultrafast molecular dynamics using time-resolved observables, including numerical solutions of the time-dependent Schrödinger equation and classical molecular dynamics techniquesPublish results in peer-reviewed journals and present findings at scientific conferencesEngage in collaborative research across Argonne and with external partnersPosition RequirementsRecent or soon-to-be-completed PhD (within the last 0-5 years) in field of physics, chemistry, or physical chemistryDemonstrated 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 desirableProficiency in Python for computing observables and analyzing quantum chemistry outputsInterest in ultrafast x-ray science and synchrotron/FEL sources, with a focus on theoretical frameworks that enable interpretation of experimental measurementsExcellent written and oral communication skills, including the ability to prepare publications and technical reportsAbility to work independently and effectively as part of a multidisciplinary research teamAbility to model Argonne's core values of impact, safety, respect, integrity, and teamworkJob FamilyPostdoctoralJob ProfilePostdoctoral AppointeeWorker TypeLong-Term (Fixed Term)Time TypeFull timeThe expected hiring range for this position is $72,879.00-$121,465.00.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.Click here ( to view Argonne employee benefits!As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation. Argonne encourages everyone to apply for employment. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.