Computational Materials Scientist

About the Role

We are seeking a Computational Materials Scientist to develop and apply atomistic and multiscale computational methods to understand and predict the behavior of inorganic materials, particularly advanced metal alloys and ceramics. The work supports the U.S. Department of Defense and other government agencies, focusing on aerospace, sensing, energy‑storage, and related applications. You will collaborate with analysts, laboratory scientists, and engineers to translate modeling results into real‑world impact.

Responsibilities

• Develop and use models of metals and ceramics to determine relationships between structure and function across a variety of length and time scales, from atomic‑scale lattice structure and defects through phase and microstructure evolution to effective engineering properties.
• Leverage modeling methods including classical molecular dynamics, electronic structure, reaction‑pathway and kinetic modeling, coarse graining, enhanced sampling, statistics, and machine‑learning models.
• Design and apply scalable computational workflows to accelerate materials discovery and optimization through high‑throughput simulation, data‑driven analysis, and physics‑based modeling.
• Quantify uncertainty, validate predictions against experimental data, and assess model applicability across relevant materials and operating conditions.
• Actively collaborate with analysts, scientists, and engineers on a day‑to‑day basis to guide materials discovery and interpret experimental observations.
• Propose future projects and initiatives.
• Craft reports and give presentations to communicate results to team members and government partners.

Minimum Qualifications

• Ph.D. in Materials Science, Chemistry, Mechanical Engineering, Chemical Engineering, Physics, Applied Mathematics, or equivalent with demonstrated application of knowledge to answer complex questions.
• 3+ years of experience performing physics‑based simulations of fundamental properties in inorganic solid materials, such as electronic‑structure calculations or classical/ab‑initio molecular dynamics.
• Scientific/engineering programming experience in multiple languages (e.g., MATLAB, C/C++, Python, FORTRAN) and with algorithms commonly used in computational science and engineering.
• Demonstrated ability to work both independently and collaboratively within a multidisciplinary team and incorporate multiple experimental data types into computational workflows.
• Ability to manage and prioritize across multiple projects.
• Excellent verbal and written communication skills.
• Willingness and ability to travel occasionally to attend meetings or tests at other government and contractor sites.
• Ability to work in closed‑area facilities.
• Ability to obtain a Secret‑level security clearance (U.S. citizenship required).

Preferred Qualifications

• Experience applying and/or developing machine‑learning models in conjunction with physics‑based simulations to solve problems involving design or selection of inorganic materials.
• Experience developing multiscale models of inorganic materials, such as metal alloys or ceramics, that convey information across models at different length/time scales or physics.
• Experience modeling chemical reactions, reaction pathways, thermodynamics, or kinetics using atomistic simulation methods.
• Experience modeling inorganic materials and their environmental interactions for specific applications in aerospace, sensing, energy storage and conversion, corrosion, catalysis, or extreme environments.
• Experience applying large language models and tool‑enabled AI agents to scientific‑reasoning tasks including automated hypothesis generation, formal reasoning, and workflow automation.
• Experience in algorithm development for accelerating materials‑science or chemistry calculations on noisy, intermediate‑scale quantum (NISQ) devices.

About Us

The Johns Hopkins University Applied Physics Laboratory (APL) brings world‑class expertise to the nation’s most critical defense, security, space, and science challenges. Our culture celebrates diverse perspectives, encourages creativity, and supports a vibrant, welcoming atmosphere where you can bring your authentic self to work.

• Generous benefits, including a robust education assistance program and unparalleled retirement contributions.
• Comprehensive health coverage (medical, dental, vision) and life, short‑term and long‑term disability insurance.
• Flexible spending accounts, paid time off, and a healthy work/life balance.
• Opportunities for training, development, and career growth.
• Location in the Baltimore‑Washington metro area.

Pay

Minimum Rate: $105,000 annually

Maximum Rate: $290,000 annually