Postdoctoral Research Associate - Scale First Principles Method Development and Simulations

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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 Researcher 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) to perform leading-edge computational materials research and development for applications in material sciences and condensed matter physics.

The candidate will be responsible for the development and application of Real-Space Electronic Structure Methods, specifically to develop and perform large-scale many-body electronic-structure calculations, with a particular focus on the random-phase approximation (RPA). The role will involve implementing, optimizing, and benchmarking scalable algorithms on GPU-accelerated supercomputers for systems ranging from molecules and materials to extended and heterogeneous environments.

The successful candidate will help integrate theory, high-performance computing, and automated workflows to achieve accurate, efficient predictions of correlation-driven phenomena. Experience with electronic-structure theory, parallel programming, numerical linear algebra, and modern HPC architectures is highly desirable.

This position resides in the National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory (ORNL). The National Center for Computational Sciences (NCCS) at Oak Ridge National Laboratory (ORNL) is a leading research center for scientific discovery through high-performance computing, data science, and advanced computational methods. It operates some of the world’s most powerful supercomputers, including systems supporting large-scale simulations in materials science, physics, chemistry, biology, climate, and energy research.

NCCS provides an interdisciplinary environment where researchers develop scalable algorithms, use GPU-accelerated architectures, and address complex scientific problems.

Major Duties/Responsibilities:

• Collaborate within a multi-disciplinary research environment consisting of computational scientists, computer scientists, conducting basic and applied research in support of the Laboratory’s missions.
• Debug, profile, and tune first principles materials applications for high performance and perform simulations of materials on OLCF supercomputers.
• 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.
• Author peer reviewed papers, technical papers, reports and proposals for internal and external release as well as represent the organization by giving technical presentations in large public forums.

Basic Qualifications:

• A PhD in Engineering, Computer Science, Condensed Matter Physics, Material Sciences, Chemistry, Applied Mathematics or a related field completed within the last 5 years.
• algorithms, and software) and application of electronic structure calculations for materials physics.
• Effective interpersonal skills, written and oral communication skills, and strong motivation.

Preferred Qualifications:

• Background in the development, implementation and application of real-space ab-initio electronic structure codes, and their application to materials physics.
• Proficient skills in common scientific programming languages such as C/C++
• Experience in parallel programming with MPI,…