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Theory/Simulation of Excited State out-of-Equilibrium Processes - Senior R&D Staff

Date: Jun 10, 2021

Location: Oak Ridge, TN, US, 37831

Company: Oak Ridge National Laboratory

Requisition Id 4339 


We are seeking a Senior R&D Staff who will focus on Excited States Dynamics of Out-of-Equilibrium Nanomaterial Systems.  This position resides in the Nanomaterials Theory Institute in the Theory and Computation Section, Center for Nanophase Materials Sciences Division, Physical Sciences Directorate at Oak Ridge National Laboratory (ORNL).  


As part of our research team, you will provide and advance capabilities that describe excited-states phenomena in nano- and quantum-materials, leveraging (pre-)exascale computing platforms and modern AI/ML machinery to enable a fundamental understanding of physical and chemical transformations that occur in response to charged electron/ion beams, such as those found in electron/ion-microscopes at the Center for Nanophase Materials Sciences. Work will pursue unprecedented theoretical understanding of beam induced chemistries and transformations in nanomaterials spanning from attosecond to nanosecond timescales. 


Major Duties/Responsibilities: 

  • Provide and advance theoretical quantum-chemistry based methods for a fundamental description of excited-state quantum-dynamics in materials driven out-of-equilibrium with a focus on quantum-materials and/or nano-materials for catalytic applications
  • Use advanced quantum-embedding paradigms as well as newer AI/ML techniques to bridge length- and time-scales, necessary to describe nanoscale dynamical transformations induced by electronic-excitations.
  • Integrate work with experimental ultra-fast spectroscopy, electron- and ion-microscopy groups within ORNL as well as link to other synchrotron measurements around the world (e.g. X-ray free-electron laser experiments)


Basic Qualifications:

  • A Ph.D in chemistry, physics, etc, or a related discipline with a minimum of 6 years of experience
  • A proven track record of developing and applying quantum-dynamics based ab initio approaches (e.g. (real-time) time-dependent methods such as time-depndent density functional theory and/or mixed quantum-classical dynamics approaches) for outstanding problems in excited-state chemistry
  • Proven record of excellence in research in (topological) quantum-materials or (photo-) catalysis or related research with a demonstration of working with experimental groups


Preferred Qualifications:

  • Proven record of mentoring junior scientists (students, postdocs, junior staff scientists)
  • Excellent written and oral communication skills
  • Motivated self-starter with the ability to work independently and to participate creatively in collaborative teams across the laboratory 
  • Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs


Special Requirements

Three letters of reference are required and can be uploaded to your profile or emailed directly to  Please include the title of the position in the subject line.


This position requires access to technology that is subject to export control requirements. Successful candidates must be qualified for such access without an export control license.


This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment.

If you have trouble applying for a position, please email

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.  UT-Battelle is an E-Verify employer.

Nearest Major Market: Knoxville