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Los Alamos National Laboratory
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials ModelingLos Alamos National Laboratory • Los Alamos, NM
Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling

Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling

Los Alamos National Laboratory • Los Alamos, NM
30+ days ago
Job type
  • Full-time
Job description
What You Will DoThe Physics and Chemistry of Materials group (T-1) at Los Alamos National Laboratory seeks a highly motivated Postdoctoral Researcher to develop and apply advanced electronic structure, atomistic simulation, and AI/ML methodologies for understanding and controlling rare-earth element (REE) chemistry. The successful candidate will work at the intersection of quantum chemistry, machine learning, and reactive molecular simulations to investigate REE coordination, separation, and interfacial processes, while developing predictive computational tools that bridge atomistic mechanisms and experimentally observable properties. This position offers exceptional opportunities for cross-disciplinary collaboration, scientific workshop organization, and conference attendance.What You NeedMinimum Job Requirements:Education/Experience: Ph.D. in Chemistry, Physics, Materials Science, Chemical Engineering, or a related field completed within the last five years.
  • Experience with first-principles electronic structure methods, including DFT and/or TD-DFT.
  • Experience performing atomistic simulations of molecular and/or condensed-phase systems.
  • Experience with machine learning, data science, uncertainty quantification, or surrogate modeling for chemical systems.
  • Demonstrated ability to work creatively and independently as well as learn and collaborate with experts as a part of a multi-disciplinary team.
  • Excellent communication and writing skills, as evidenced by publications, cover letter and interview.
Desired Qualifications:In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying (at least one) of them:
  • Experience in separations science, coordination chemistry, and materials discovery.
  • Familiarity with molecular dynamics simulations, reactive chemistry, and automated reaction discovery.
  • Experience with advanced electronic structure methods such as CASSCF, GW/BSE, relativistic methods, or spin-orbit coupling treatments.
  • Knowledge of spectroscopy simulations, including X-ray, UV-Vis, Raman, or IR spectroscopy.
  • Experience developing or applying machine-learning interatomic potentials, reactive neural network potentials, or active-learning workflows.
  • Experience using high-performance computing platforms and large-scale scientific modeling.
  • Experience with model verification, validation, and uncertainty quantification, integration of simulation and experimental observations, and management of scientific datasets.
  • Experience in computer programming using modern computing languages. Programming skills in Python and/or scientific computing environments.
  • Demonstrated ability to work independently and with minimum supervision.
  • Willingness to work productively on multiple projects.
Work Location: The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.
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Postdoctoral Research Associate in AI-Accelerated Molecular and Materials Modeling • Los Alamos, NM

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