Postdoctoral Research Associate - Advanced Computing for Chemistry & Materials

Date: May 21, 2023

Location: Oak Ridge, TN, US, 37830

Company: Oak Ridge National Laboratory

Requisition Id 9929 


Oak Ridge National Laboratory is the largest US Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.


We are seeking a Postdoctoral Research Associate who will support the Advanced Computing for Chemistry and Materials Group in the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL) to perform leading-edge computational chemistry/materials research and development for applications in the energy sciences and biophysics.


This role will involve development, efficient parallel and GPU-enabled implementation, and application of novel artificial intelligence and machine learning methods to model interactions in liquids and at interfaces.  Emphasis will be placed on robust, efficient, and sustainable software development practices including testing and documentation.  Close collaborations are expected with researchers from across ORNL with expertise in chemical separations, materials and nano science, biophysics, and advanced artificial intelligence.  The scientific effort will both predict materials properties as well as test and develop novel AI/ML methods for forcefield fitting and molecular structure generation.  This novel approach will have broad impacts across multiple science domains. 


The successful candidate will be mentored and teamed with staff in the National Center for Computational Sciences. They will collaborate with leading computer and computational scientists at ORNL and external collaborators in the development and application of new computational techniques specifically targeted at the key DOE Office of Science missions. 


Major Duties/Responsibilities: 

  • Establishing, communicating, and using best practices for effectively using HPC resources
  • Debug, profile, and tune chemistry applications for high performance
  • Adapt, develop, and publish applications and algorithms that scale to OLCF computers
  • Apply and improve advanced computational chemistry methodologies to calculate and optimize materials to meet scientific objectives
  • Conduct collaborative research and report results in journal publications, conference papers and technical manuals


Basic Qualifications:

  • A PhD in Computational Chemistry, Engineering, Physics, or a related field completed within the last 5 years
  • Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)
  • Strong publication record for software and data artifacts
  • Experience in theoretical and computational chemistry or chemical physics
  • Experience in deriving and implementing statistical mechanical methods


Preferred Qualifications:

  • Experience in contributing to one or more prominent open-source HPC packages, such as py-scf, py-torch, py-ase, DFT-FE, RMG-DFT, CP2K, plumed, cabanaMD, LAMMPS, etc.
  • Proficient skills in python and C++
  • Experience in parallel programming with MPI, OpenMP, CUDA, and application-specific libraries
  • Experience in developing, debugging, and profiling massively parallel codes
  • Experience working with analysis of large datasets
  • Excellent written and oral communication skills
  • Ability to communicate with and participate creatively in collaborative teams
  • Ability to function independently in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt strategies


Please submit three letters of reference when applying to this position. You can upload these directly to your application or have them sent to with the position title and number referenced in the subject line.


Instructions to upload documents to your candidate profile:

  • Login to your account via
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  • Under the My Documents section, select Add a Document


Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be for up to 12 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.


Moving can be overwhelming and expensive. UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for certain positions. If invited to interview, be sure to ask your Recruiter (Talent Acquisition Partner) for details.

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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.

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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.

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