Post Doctorate RA - Computational Materials Science

Overview

At PNNL, our core capabilities are divided among major departments that we refer to as Directorates within the Lab, focused on a specific area of scientific research or other function, with its own leadership team and dedicated budget.

Our Science & Technology directorates include National Security, Integrated Discovery Sciences, and Energy and Environment. In addition, we have an Environmental Molecular Sciences Laboratory, a Department of Energy, Office of Science user facility housed on the PNNL campus.

The Integrated Discovery Sciences Directorate (IDSD) leads fundamental research across biology, chemistry, earth and environmental sciences, materials science, advanced computing, artificial intelligence, quantum information science, mathematics, autonomy, and DOE national user facilities. Our vision is to accelerate scientific discovery by observing, understanding, simulating, predicting, and controlling dynamic biotic-abiotic processes and interactions within complex biological, chemical, material, and Earth systems. We intentionally connect disciplines to advance fundamental discovery science, develop transformative scientific capabilities, and address the nation's most important challenges in energy, environmental resilience, biotechnology, advanced manufacturing, health, and national security.

As a Post Doctorate RA in the Materials Sciences group, you will be focused on performing computational materials modeling as part of a multi-investigator effort aiming to reveal the atomic-scale origin of interactions and mechanisms of processes that determine synthesis pathways, properties, and behavior of functional materials. You will contribute to cutting-edge research programs focused on designing and synthesizing multi-component nanostructures for applications in quantum information technologies, microelectronics, and catalytic conversions to better understand the linkages between synthesis conditions and resulting structures and between composition, strain states, and charge-density distribution in these structures and their properties.

You will also be involved in the development of computational methods for materials design with a particular emphasis on structure-property relationships.

• Performing computational modeling of the structure, thermodynamic properties, and electronic characteristics of multi-component materials in the context of their synthesis and post-processing histories.
• Analyzing the effect of defects, disorder, and interfacial constraints on the synthesis pathways and the properties of materials.
• Developing testable mechanistic models of materials synthesis, behavior, and transformations in the context of conditions defined by their applications. Validating these models against experimental data.
• Contributing to the development of computational methodologies.
• Collaborating and solving technical problems with a multidisciplinary team.
• Supporting technical leadership with organized results for progress reports and lead manuscript writing.
• Presenting research at project meetings and conferences.
• Participating in training undergraduate and post-graduate student interns.

Minimum Qualifications:

• Candidates must have received a PhD within the past five years (60 months) or within the next 8 months from an accredited college or university.

Preferred Qualifications:

• Ph.D. in Condensed Matter Physics, Materials Science, Chemistry, or a related field.
• Hands‑on expertise in ab initio modeling and molecular dynamics simulations and familiarity with a range of computational methodologies and codes demonstrated through publications.
• Proficiency in scientific coding.
• Solid grasp of the principles of statistical mechanics.
• Familiarity with atomistic foundational models and machine learning workflows for materials design.
• Excellent written and oral communication skills, demonstrated through publications and presentations.
• Ability to work independently with minimal supervision and collaboratively in a multidisciplinary team.

Not Applicable

This is not a Testing Designated Position (TDP).

Pacific Northwest National Laboratory (PNNL) is a world‑class research institution powered by a highly educated, diverse workforce committed to the values of Integrity, Creativity, Collaboration, Impact, and Courage. Every year, scores of dynamic, driven people come to PNNL to work with renowned researchers on meaningful science,…