Research Associate in Chemistry
Oak Ridge National Laboratory
United States

Research Associate in Chemistry

Date: Aug 8, 2023

Location: Oak Ridge, TN, US, 37830

Company: Oak Ridge National Laboratory

Requisition Id 11318 


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.


This role will focus on the development, efficient parallel implementation, and application of non-orthogonal configuration interaction with fragments quantum-chemical methods. The scientific effort will focus on the fundamental properties of excitation energy transfer (EET) and electron transfer (ET) in molecules and materials with applications in energy generation in photovoltaic materials.


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


Preferred Qualifications:

  • Experience in the application of multi-reference ab initio methods to molecular systems
  • Experience in contributing to one or more prominent computational quantum chemistry packages, 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 two 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.


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.




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.

If you apply for this position please say you saw it on Physicaloxy


All Jobs


Chinese University of Hong Kong

Harvard University Academic Positions

Kuwait University Current Faculty Openings

Osaka University Academic Opportunities

Purdue University Job Postings for Faculty Positions

Texas Tech University Faculty Openings

Tsinghua University Job Postings

University of Cambridge Job Openings

University of Geneva Faculty Opportunities

University of New South Wales Job Openings

University of Nottingham Research Positions

University of Oslo Academic Jobs

University of Saskatchewan Faculty Positions

University of Southampton Research Vacancies

University of Zurich Job Postings