This job has Expired

Postdoctoral Research Associate - Advanced Computing for Chemistry & Materials

Oak Ridge National Laboratory

Job Description

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 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 research and development.

The scientific focus on this role is the study of the fundamental properties of excitation energy transfer (EET) and electron transfer (ET) in molecules and materials with applications in energy generation in photovoltaic materials. In addition, an important component of the work will be the development, efficient parallel implementation, and application of non-orthogonal configuration interaction with fragments quantum-chemical methods.

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:

  • Work closely with ORNL researchers in using the resources of the OLCF effectively and efficiently
  • Develop and port scalable quantum chemistry applications and algorithms for OLCF computers
  • Develop and apply advanced, compute-intensive computational chemistry methodologies to study the fundamental properties of molecules and materials to meet scientific objectives
  • Debug, profile, and tune quantum chemistry applications for high performance
  • Conduct research and report results in journal publications, conference papers and technical manuals

Basic Qualifications:

  • A PhD in Computational Chemistry, Physics or a related field completed within the last 5 years
  • Experience in theoretical and computational quantum chemistry or chemical physics methods, in particular multi-reference wave-function based methods
  • Experience in deriving and implementing electronic structure methods
  • Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)

Preferred Qualifications:

  • Experience in contributing to a prominent computational quantum chemistry package, such as MOLCAS, GAMESS, ORCA, DALTON, NWChem, or MPQC
  • Solid skills in common scientific programming languages, in particular FORTRAN
  • Experience in parallel programming with one or more common parallel programming models, in particular MPI, OpenACC, and OpenMP
  • Experience in heterogeneous programming
  • Experience in developing, debugging and profiling massively parallel codes
  • Excellent written and oral communication skills
  • Ability to work independently and to participate creatively in collaborative teams
  • Ability to function in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs

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
  • View Profile
  • 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.

For more information about our benefits, working here, and living here, visit the “About” tab at

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.

*Please mention you saw this ad on AcademicJobs.*

Apply Now

Be Seen By Recruiters at the
Best Institutions

Create Your FREE Profile Now!