Postdoctoral Research Associate - Advanced Computing for Chemistry & Materials

Requisition Id16525

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 in the Advanced Computing for Chemistry and Materials Group in the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL) toperform leading-edge computational chemistry/materials research and development for applications in material sciences and condensed matter physics.

This role will involve performing leading-edge computational condensed matter and material sciences research and development. Priorities include the development and application of first principles methods and their incorporation into agentic AI workflows for materials discovery. Emphasis will be placed on robust, efficient, and sustainable software development practices including testing and documentation. The scientific effort will focus on the ground state, finite temperature and linear response properties of alloys, magnetic and quantum materials.

Close collaborations are expected with researchers from across ORNL with expertise in materials and nano science as well as AI and computational science. The scientific effort will both predict materials properties as well as test and develop novel high performance computing methods for first principles materials calculations.

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:

• Establishing, communicating, and using best practices for effectively using HPC resources
• Debug, profile, and tune first principles materials applications for high performance
• Adapt, develop, and publish applications and algorithms that scale to OLCF computers
• Apply and improve advanced computational methodologies to calculate and optimize materials to meet scientific objectives

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

Basic Qualifications:

• A PhD inCondensed Matter Physics,Material Sciences, Chemistry, Applied Mathematics or a related field completed within the last 5 years
• Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)
• Experience intheoretical and computational physics or material sciences

Preferred Qualifications:

• Background in the development, implementation and application of ab-initio electronic structure and their application to solid state systems.
• Proficient skills in common scientific programming languages such as C/C++ and Fortran
• Experience in parallel programming with MPI, OpenMP, CUDA, HIP, and application-specific libraries
• Experience in developing, debugging, and profiling massively parallel codes
• Experience in multiple scattering methods (Korringa-Kohn-Rostocker) or real space methods for electronic structure calculations
• Excellent written and oral communication skills
• Ability to communicate with and participate creatively in collaborative teams
• Ability to function independently in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt strategies

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 topostdocrecruitment@ornl.govwith 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 12 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.

Security, Credentialing, and Eligibility Requirements:
For employment at Oak Ridge National Laboratory (ORNL), a Real ID compliant form of identification will be required. Additionally, ORNL is subject to Department of Energy (DOE) access restrictions. All employees must also be able to obtain and maintain a federal Personal Identity Verification (PIV) card as mandated by Homeland Security Presidential Directive 12 (HSPD-12) and Department of Energy (DOE) Order 473.1A, which requires a favorable post-employment background investigation.

To obtain this credential, new employees must successfully complete and pass a Federal Tier 1 background check investigation. This investigation includes a declaration of illegal drug activities, including use, supply, possession, or manufacture within the last year. This includes marijuana and cannabis derivatives, which are still considered illegal under federal law, regardless of state laws.

Moving can be overwhelming and expensive. 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.