Postdoctoral Associate in Computational Science: Computational Chemistry

Updated: 4 months ago
Location: Oak Ridge, TENNESSEE
Deadline: The position may have been removed or expired!

Requisition Id 1364 


The Oak Ridge National Laboratory’s Leadership Computing Facility (OLCF) has the charge to develop and apply transformational computational science capabilities in support of dramatic advances in our understanding of the physical world and using that knowledge to address the most pressing national and international concerns. As a designated User Facility, the OLCF delivers leadership-class computing for science and engineering; focuses on grand-challenge science and engineering applications; procures largest-scale computer systems (beyond typical vendor design points) and develops high-end operational and application software; and educates and trains the next generation of computational scientists. The facility gives researchers an unparalleled environment in which to make new discoveries that will dramatically impact the nation’s ability to produce a secure energy economy and increase mankind’s fundamental understanding of our world.  The OLCF is one of the world’s premier science facilities—an unparalleled research environment that provides the most powerful computing resources in the world for open scientific research ( ).  

A postdoctoral position is available immediately for candidates interested in and capable of performing leading-edge computational chemistry research and development. Priorities include the development, efficient parallel implementation, and application of correlational quantum-chemical methods. The scientific effort will focus on the fundamental properties of molecules and materials with applications in energy generation, conversion and storage, catalysis.

The successful candidate will be mentored and teamed with staff in the OLCF Scientific Computing Group. They will collaborate with leading computer and computational scientists at ORNL in the development and application of new computational techniques specifically targeted at the key DOE Office of Science missions. This is a one-year appointment, with the possibility of renewal for a second year, depending on performance and the availability of funding.

Major Duties/Responsibilities:

• Work closely with ORNL researchers in using the resources of the OLCF effectively and efficiently, including:

  • Developing and porting scalable quantum chemistry applications and algorithms for OLCF computers.
  • Developing and applying advanced, computeintensive computational chemistry methodologies to study the fundamental properties of molecules and materials to meet scientific objectives.
  • Debugging, profiling, and tuning quantum chemistry applications for high performance.

• Conduct research and report results in journal publications, conference papers and technical manuals.

Basic Requirements:

  • Background in theoretical and computational quantum chemistry or chemical physics, with experience in deriving and implementing electronic structure methods.
  • Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software). 
  • Ph.D. degree in computational chemistry, physics or related field.

Preferred Qualifications:

  • Excellent interpersonal skills, oral and written communication skills, organizational skills, and strong personal motivation are necessary.
  • The ability to work in a dynamic, team environment is required.
  • Experience in contributing to one or more prominent computational quantum chemistry packages, such as GAMESS, MOLFDIR, NWChem, ACES, MPQC, or DIRAC , is highly desirable.
  • Familiarity with common scientific programming languages such as C/C++ and FORTRAN, and have a demonstrated experience in parallel programming with one or more common parallel programming models, like MPI, PGAS, OpenMP, CUDA, OpenCL, and OpenACC.
  • Experience in heterogeneous programming (for example, GPU programming) and/or developing, debugging and profiling massively parallel codes is a plus.


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



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 [email protected]

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

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