Distinguished Postdoctoral Research Associate - Science Engagement

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

Job summary

Oak Ridge National Laboratory (ORNL) in Oak Ridge, TN, seeks a Postdoctoral Research Associate to perform cutting-edge computational materials research, focusing on molten salt properties and tritium transport using ab initio quantum simulations, machine learning potentials, and statistical mechanics theories.

The role involves developing scalable materials science applications for the OLCF, profiling and debugging HPC codes, and collaborating with ORNL researchers and external fusion programs

Qualifications

• PhD in Computational Chemistry, Physics, Chemical Engineering, Materials Science and Engineering, or a related field completed within the last 5 years
• Experience in theoretical and computational quantum simulations of materials or chemical physics methods, in particular ab initio and AI-driven simulation methods
• Experience in statistical mechanical theory to analyze the simulation results
• Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)

Responsibilities

• Work closely with ORNL researchers in using the resources of the OLCF effectively and efficiently
• Develop and port scalable materials science applications and algorithms for OLCF supercomputers
• Develop and apply advanced, compute-intensive materials simulation methodologies to study the fundamental properties of molten salt materials to meet scientific objectives
• Debug and profile applications for high performance
• Conduct research and report results in journal publications, conference papers and technical manuals

Skills

Computational chemistry

Quantum simulations

Machine learning potentials

Parallel programming

Fortran

C

C++

Python

Education

PhD in Computational Chemistry/Physics/Materials Science

Tools

VASP

CP2K

MPI

OpenMP

OpenACC

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.

We are seeking a Postdoctoral Research Associate who will support the Science Engagement Section 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.

The scientific focus of this role is the study of the chemical and physical properties of molten salt liquids relevant to fission and fusion reactors. The production and recovery of tritium fuel are major challenges for successfully generating fusion energy. This research will focus on the chemical speciation and transport of tritium in the molten salt blankets using ab initio quantum simulations, machine learning potentials, and statistical mechanical theory. Collaborations with internal and external fusion efforts will be strongly encouraged.

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:

• Work closely with ORNL researchers in using the resources of the OLCF effectively and efficiently
• Develop and port scalable materials science applications and algorithms for OLCF supercomputers
• Develop and apply advanced, compute-intensive materials simulation methodologies to study the fundamental properties of molten salt materials to meet scientific objectives
• Debug and profile applications for high performance
• Conduct research and report results in journal publications, conference papers and technical manuals

Basic Qualifications:

• A PhD in Computational Chemistry, Physics, Chemical Engineering, Materials Science and Engineering, or a related field completed within the last 5 years
• Experience in theoretical and computational quantum simulations of materials or chemical physics methods, in particular ab initio and AI-driven simulation methods
• Experience in statistical mechanical theory to analyze the simulation results
• Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)

Preferred Qualifications:

• Experience in implementing ab initio simulation codes such as VASP or CP2K on massively parallel architectures.
• Solid skills in common scientific programming languages, in particular languages such as FORTRAN, C, C++, and Python
• Experience in parallel programming with one or more common parallel programming models, in particular MPI, OpenACC, and OpenMP
• Experience in heterogeneous programming
• Experience in developing, debugging and profiling massively parallel codes
• Excellent written and oral communication skills
• Ability to work independently and to participate creatively in collaborative teams
• Ability to function in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs

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 a 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.

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 [e-mail].

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.