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

UT-Battelle; Oak Ridge (TN); On-site; USD 65,000 - 90,000; Full time

Job summary

UT-Battelle at Oak Ridge National Laboratory invites applications for a Postdoctoral Researcher in the Advanced Computing for Chemistry and Materials group. The role focuses on Real-Space Electronic Structure methods, large-scale many-body calculations, and GPU-accelerated algorithms to advance materials science and condensed matter physics.

The candidate will develop, optimize, and benchmark scalable codes for HPC platforms, collaborating across disciplines and contributing to peer‑reviewed

Qualifications

• PhD in a relevant field completed within the last 5 years.
• Expertise in parallel application development techniques (parallel programming models, GPU Programming, algorithms, and software) and application of electronic structure calculations for materials physics.
• Excellent communication and collaboration skills.

Responsibilities

• Collaborate in a multi-disciplinary research environment supporting the Laboratory’s missions.
• Debug, profile, and tune materials applications for high performance on OLCF systems.
• Adapt, develop, and publish scalable applications and algorithms for OLCF computers.
• Apply and improve computational methodologies to optimize materials for scientific objectives.
• Publish papers and present findings in technical forums.

Skills

GPU programming

MPI

OpenMP

CUDA

HIP

Real-space electronic structure

Parallel algorithms

C/C++

Education

PhD in Engineering, Computer Science, Condensed Matter Physics, Material Sciences, Chemistry, Applied Mathematics or related field

Tools

CUDA

HIP

Job description

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.

Requisition Id 17336

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.
• Expertise in parallel application development techniques (parallel programming models, GPU Programming,
• 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, OpenMP, CUDA, HIP, and application-specific libraries.
• Experience in developing, debugging, and profiling massively parallel codes.
• Experience in 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

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 up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.

• 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.
• For foreign national candidates: If you have not resided in the U.S. for three consecutive years, you are not eligible for the PIV credential and instead will need to obtain a favorable Local Site Specific Only (LSSO) risk determination to maintain employment. Once you meet the three-year residency requirement, you will be required to obtain PIV credential to maintain employment.

About ORNL

As a U.S. Department of Energy (DOE) Office of Science national laboratory, ORNL has an impressive 80-year legacy of addressing the nation’s most pressing challenges. Our team is made up of over 7,000 dedicated and innovative individuals! Our goal is to create an environment where a variety of perspectives and backgrounds are valued, ensuring ORNL is known as a top choice for employment. These principles are essential for supporting our broader mission to drive scientific breakthroughs and translate them into solutions for energy, environmental, and security challenges facing the nation.

ORNL offers competitive pay and benefits programs to attract and retain individuals who demonstrate exceptional work behaviors. The laboratory provides a range of employee benefits, including medical and retirement plans and flexible work hours, to support the well‑being of you and your family. Employee amenities such as on‑site fitness, banking, and cafeteria facilities are also available for added convenience.

Other benefits include the following: 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, and Employee Discounts.

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.

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.