Computational Materials Scientist

NIST is seeking a Computational Materials Scientist to develop multi-physics, multi-scale models for quantum materials, semiconductors, and metals. Design high-throughput workflows and Artificial Intelligence (AI) tools, including graph neural networks and Machine Learning (ML) force fields. Investigate transport and superconductivity to accelerate U.S. semiconductor innovation.

This notice is issued under direct-hire authority to recruit talent that NIST has a severe shortage of candidates.

Qualifications:

Basic Requirements:

Degree: physics; or related degree that included at least 24 semester hours in physics.

OR

Combination of education and experience: Courses equivalent to a major in physics totaling at least 24 semester hours, plus appropriate experience or additional education.

AND

In addition to the basic requirements: Applicants must also have 1 year (52 weeks) of specialized experience equivalent to at least the GS-9 (ZP-II at NIST) level. Specialized experience is defined as:

• Performing electronic structure simulations and atomistic calculations to evaluate properties of materials.
• Applying machine learning techniques alongside atomistic simulations to accelerate materials discovery or analysis.
• Conducting research and simulations focused specifically on quantum materials and semiconductor systems.
• Developing computational workflows and managing data repositories or databases for materials science applications.

OR

Master's or equivalent graduate degree

OR

A combination of graduate education and specialized experience as defined in the additional requirements.

Experience refers to paid and unpaid experience, including volunteer work done through National Service programs (e.g., Peace Corps, AmeriCorps) and other organizations (e.g., professional; philanthropic; religious; spiritual; community, student, social). Volunteer work helps build critical competencies, knowledge, and skills and can provide valuable training and experience that translates directly to paid employment. You will receive credit for all qualifying experience, including volunteer experience.

The qualification requirements in this vacancy announcement are based on the U.S. Office of Personnel Management (OPM) Qualification Standards Handbook.

If requesting reconsideration of your qualification determination, please refer to the following site: Applicant Reconsideration

Responsibilities:

In this position, you will:

• Plan and design computational workflows independently for advanced material simulations.
• Perform and analyze routine electronic structure calculations using density functional theory (DFT).
• Conduct research on the properties of quantum materials and semiconductor systems.
• Train, test, and evaluate Artificial Intelligence (AI) models to accelerate materials simulations.
• Prepare and disseminate workflows, technical reports, and materials data to the scientific community.

Salary : $85,447