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Senior Computational Scientist, Chemistry

Date: Jan 2, 2022

Location: Oak Ridge, TN, US, 37830

Company: Oak Ridge National Laboratory

Requisition Id 6187 


The National Center for Computational Sciences (NCCS) provides state-of-the-art computational and data science infrastructure for technical and scientific professionals to accelerate scientific discovery and engineering advances across a broad range of disciplines. As an important part of the broader High-Performance Computing (HPC) infrastructure, the division also hosts the Oak Ridge Leadership Computing Facility (OLCF), a Department of Energy Office of Science User Facility.

We seek to hire a Senior Computational Scientist specializing in chemistry to join our Advanced Computing for Chemistry and Materials Science Group within the Science Engagement section of NCCS.  In this role, you will serve as a liaison between NCCS and the users of the NCCS computing resources and relevant NCCS vendor partners, providing deep technical expertise in high performance computing that can be applied to a diverse range of scientific disciplines. 

Members of the Advanced Computing in Chemistry and Materials Science Group within the Scientific Engagement Section partner with NCCS users in the areas of chemistry and materials science to enable, promote and optimize the use of, and to maximize the benefits of using the world class facilities provided by NCCS. Members of the group liaise with and represent users and user applications within NCCS, carry out independent research, and provide broad expertise,  technical input and service within the division to assist in strategic decision making, future system and infrastructure development, procurement and deployment, and to further the mission of NCCS and Oak Ridge National Laboratory. 


Major Duties/Responsibilities: 

  • Represent the needs of a broad range of application communities for NCCS planning and decision-making. 
  • Forge collaborations with other researchers, both internally at ORNL and externally, on topics of mutual interest.  This includes collaborating scientifically with awarded OLCF projects.
  • Participate in the development of proposals for computational or computer science research projects.
  • Conduct research and report results in journal articles, conference papers, and technical manuals.
  • Collaborate with other computational and computer scientists to develop, integrate, port, tune, and debug applications to take advantage of the capabilities of the OLCF leadership-computing environment and other NCCS resources.
  • Assist users in moving data and programs into and out of the NCCS environment and help with scheduling applications at scale to meet the scientific needs of the users.
  • Provide expertise and leadership in current OLCF procurement activities and assist in capability planning exercises for future OLCF procurements
  • Advise and work with the NCCS Systems and Operations sections to understand the needs of computational scientists in a broad range of domains.  Participate directly in formulating policies to maximize scientific productivity of the NCCS compute resources.
  • Participate in community-wide efforts to define the requirements for system software, libraries, and tools to meet the needs of the application users.


Basic Requirements: 

  • A Ph.D. in chemistry, materials science, physics, applied mathematics, computer science, or other related field.
  • Minimum of 6 years of experience in computational chemistry, applied mathematics, computer science, or other related field with demonstrated experience developing application codes and/or libraries for high performance computing resources. 
  • Experience with one or more prominent simulation codes or libraries that use the Leadership Computing Facilities.
  • Experience with numerical methods, parallel algorithms, MPI, and a common scientific computing programming language (i.e., Fortran, C++ and/or C).
  • Experience in developing software for heterogeneous, accelerated computer architectures (for example using GPUs) using approaches like CUDA/HIP, compiler directives like OpenMP or OpenACC, or abstractions such as Kokkos.
  • Parallel software development targeting large-scale computational resources.
  • The ability to work in a dynamic, team environment. 
  • Excellent interpersonal skills, oral and written communication skills, organizational skills, and strong personal motivation.


Preferred Qualifications: 

  • 10+ years of relevant research experience beyond a Ph.D.
  • Experience with many-body methods or non-equilibrium statistics, and their application to quantum materials
  • Experience in distributed data architectures and machine learning
  • Ability to integrate computation with experiments and developing end-to-end data workflow
  • Experience with quantum programming frameworks.
  • Experience in quantum algorithm design for chemistry.
  • Experience in a domain aligned with US DOE Office of Science mission areas.
  • Experience with multiple common scientific computing programming languages and programming models.
  • Experience with computing at scale (for example, computing on a resource in the top 20 of the Top500 list) using MPI and/or one-sided asynchronous models.
  • Knowledge of the software stack on a leadership computing platform, including software development toolchain, runtime systems, and debugging/performance tools. 


Benefits at ORNL

UT Battelle offers an exceptional benefits package to include matching 401K, Pension Plan, Paid Vacation and Medical / Dental plan. Onsite amenities include Credit Union, Medical Clinic, and free Fitness facilities.   



UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for this position.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.

Nearest Major Market: Knoxville