Postdoctoral Research Associate - Advanced Computing Chemistry & Materials

Position: Postdoctoral Research Associate - Advanced Computing for Chemistry & Materials
Requisition

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) to perform 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 in Condensed 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 in theoretical 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 to postdoc recruitment 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…