Oak Ridge National Laboratory (ORNL)

Postdoctoral Associate in Computational Science: Computational Chemistry

Oak Ridge National Laboratory (ORNL), United States

Oak Ridge, TN, United States


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 (http://www.nccs.gov).

A postdoctoral associate position is available immediately for candidates interested in and capable of performing leading-edge computational science research and development, with a focus on application performance modeling and optimization of scientific applications.

The successful candidate will be mentored and teamed with a staff member in the Scientific Computing Group in the OLCF, and 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 and other missions. The appointment will be for one year, 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 of scalable science applications and algorithms for OLCF and other leadership computers.
Debugging and tuning applications for high performance.
Developing performance models of existing scalable applications for future architectures through the use of proxy or miniapplications.
Applying largescale computational methodologies to meet scientific objectives.
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.

Additional Information:

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 up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.

ORNL Ethics and Conduct:

As a member of the ORNL scientific community, you will be expected to commit to ORNL’s Research Code of Conduct. Our full code of conduct, and a statement by the Lab Director’s office can be found here: https://www.ornl.gov/content/research-integrity.

Benefits at ORNL:

UT-Battelle offers a quality benefits package, including a matching 401(k), contributory pension plan, paid vacation, and medical/dental plan options. Onsite amenities include a credit union, medical clinic, cafeteria, coffee stands, and fitness facilities.


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.

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 ORNLRecruiting@ornl.gov.

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 apply via recruiter’s website.