Postdoctoral Research Associate - Large Scale First Principles Method Development and Simulations

Oak Ridge National Laboratory • Oak Ridge, TN

11d

About The Position

Oak Ridge National Laboratory (ORNL) is seeking a Postdoctoral Researcher in the Advanced Computing for Chemistry and Materials Group within the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate. The role focuses on computational materials research and development for materials science and condensed matter physics.

The researcher will develop and apply real-space electronic structure methods, especially large-scale many-body electronic-structure calculations using the random-phase approximation (RPA). The work includes implementing, optimizing, and benchmarking scalable algorithms on GPU-accelerated supercomputers for molecules, materials, and extended or heterogeneous environments. The researcher will integrate theory, high-performance computing, and automated workflows to make accurate and efficient predictions of correlation-driven phenomena.

The appointment is for up to 24 months, with the potential for extension. Initial appointments and extensions depend on performance and funding availability. Applicants must have completed their PhD within the five years before applying and complete all degree requirements before beginning the appointment. Applicants must submit three letters of reference. Employment requires a Real ID-compliant identification document and eligibility to obtain and maintain the required federal PIV credential or, for certain foreign national candidates, a favorable Local Site Specific Only risk determination.

Requirements

• PhD in Engineering, Computer Science, Condensed Matter Physics, Material Sciences, Chemistry, Applied Mathematics, or a related field, completed within the five years before application.
• Complete all degree requirements before the appointment begins.
• Expertise in parallel application development techniques, including parallel programming models, GPU programming, algorithms, and software.
• Experience applying electronic-structure calculations to materials physics.
• Effective interpersonal, written communication, and oral communication skills.
• Strong motivation.

Nice To Haves

• Background in developing, implementing, and applying real-space ab-initio electronic structure codes for materials physics.
• Proficiency in scientific programming languages such as C/C++.
• Experience with MPI, OpenMP, CUDA, HIP, and application-specific libraries.
• Experience developing, debugging, and profiling massively parallel codes.
• Experience with real-space methods for electronic-structure calculations.
• Excellent written and oral communication skills.
• Ability to communicate and participate creatively in collaborative teams.
• Ability to work independently in a fast-paced research environment, prioritize multiple tasks, meet deadlines, and adapt strategies.

Responsibilities

• Collaborate with computational scientists and computer scientists in multidisciplinary basic and applied research supporting the Laboratory’s missions.
• Debug, profile, and tune first-principles materials applications for high performance, and perform materials simulations on OLCF supercomputers.
• Adapt and develop applications and algorithms that scale to OLCF computers, and publish the results.
• Apply and improve computational methodologies to calculate and optimize materials in support of scientific objectives.
• Author peer-reviewed papers, technical papers, reports, and proposals for internal and external release.
• Represent the organization by delivering technical presentations in public forums.

Benefits

• Medical plans
• Retirement plans
• Flexible work hours
• On-site fitness facilities
• On-site banking facilities
• On-site cafeteria
• Prescription Drug Plan
• Dental Plan
• Vision Plan
• 401(k) Retirement Plan
• Contributory Pension Plan
• Life Insurance
• Disability Benefits
• 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
• Employee Discounts

What This Job Offers

• Job Type: Full-time
• Career Level: Intern
• Education Level: Ph.D. or professional degree