Postdoctoral Research Associate – Computational Chemistry

/ Jobs /

Requisition Id 13631 

Overview: 

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 & 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 for molecular electronic structure and applications in catalysis, 3d metal chemistry, electronic properties. This role will involve performing large-scale simulations using high performance computing (HPC) resources of Oak Ridge Leadership Facility. Coding in common HPC programming languages and GPU programming are desirable. Close collaborations are expected with researchers from across ORNL with expertise in chemical separations, materials, and spectroscopy. 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. 

As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an extraordinary 80-year history of solving the nation’s biggest problems. We have a dedicated and creative staff of over 6,000 people! Our vision for diversity, equity, inclusion, and accessibility (DEIA) is to cultivate an environment and practices that foster diversity in ideas and in the people across the organization, as well as to ensure ORNL is recognized as a workplace of choice. These elements are critical for enabling the execution of ORNL’s broader mission to accelerate scientific discoveries and their translation into energy, environment, and security solutions for the nation.

Major Duties/Responsibilities: 

  • Apply and improve advanced computational methodologies to calculate and optimize molecular properties.
  • Conduct collaborative research and report results in journal publications, conference papers and technical manuals.
  • Debug, profile, and tune computational chemistry codes for high performance.
  • Developing and applying advanced, compute-intensive computational chemistry methodologies to study the fundamental properties of molecules.
  • Deliver ORNL’s mission by aligning behaviors, priorities, and interactions with our core values of Impact, Integrity, Teamwork, Safety, and Service. Promote diversity, equity, inclusion, and accessibility by fostering a respectful workplace – in how we treat one another, work together, and measure success.

Basic Qualifications:

  • A Ph.D. in computational chemistry, physics or related field completed within the last five years.
  • Background in theoretical and computational quantum chemistry or chemical physics, with experience in the application of correlated electronic structure methods.
  • Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software). 

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 DIRAC, MOLFDIR, NWChem, ACES, ORCA, MPQC, or GAMESS, is highly desirable.
  • Familiar with common scientific programming languages such as C/C++ and FORTRAN (preferably modern 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.
  • Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs.
  • Background in the code development for major electronic structure code is desirable.

Special Requirements:

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

Instructions to upload documents to your candidate profile:

  • Login to your account via jobs.ornl.gov
  • 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 24 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.

Benefits at ORNL:  

ORNL offers competitive pay and benefits programs to attract and retain talented people. The laboratory offers many employee benefits, including medical and retirement plans and flexible work hours, to help you and your family live happy and healthy. Employee amenities such as on-site fitness, banking, and cafeteria facilities are also provided for convenience.

Other benefits include Prescription Drug Plan, Dental Plan, Vision Plan, 401(k) Retirement Plan, Life Insurance, Pet Insurance, Generous Vacation and Holidays, Parental Leave, Legal Insurance with Identity Theft Protection, Employee Assistance Plan, Flexible Spending Accounts, Health Savings Accounts, Wellness Programs, Educational Assistance, Relocation Assistance, and Employee Discounts.

If you have difficulty using the online application system or need an accommodation to apply due to a disability, please email: ORNLRecruiting@ornl.gov

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.

Apply