Atomistic Modeling of Energy Materials Postdoctoral Researcher

We have an opening for Postdoctoral Researcher to conduct research on atomistic modeling of functional materials for energy applications. Key focus areas include investigating reactivity and transport at heterogeneous interfaces, predicting propensities for materials degradation under operation, and understanding electronic properties of materials under non-equilibrium conditions. You will work closely with a multidisciplinary team in support of projects sponsored by the Basic Energy Sciences and Energy Efficiency & Renewable Energy Offices within the Department of Energy. This position is in the Quantum Simulations Group of the Materials Science Division.

This position may offer a hybrid schedule, which includes the flexibility to work from home one or more days per week, after a probationary period. The specifics of the hybrid schedule, including the exact number of days required in the office and virtual work options may vary based on the needs of the team and the organization. 

You will

• Perform first-principles calculations to understand electronic properties of functional materials, as well as their surfaces and interfaces.
• Perform thermodynamic and kinetic analyses of electrochemical reactions and mass transport at surfaces and interfaces.
• Develop structure-composition-property relationships for optimizing reactivity, selectivity, and stability using statistical, analytical, and machine learning methodologies.
• Contribute to and actively participate in the conception, design, and execution of research to address defined problems.
• Collaborate with computational and experimental scientists in a multidisciplinary team environment to accomplish research goals.
• Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.
• Document research, publish papers in peer-reviewed journals, and present results within the DOE community and at conferences/technical meetings.
• Perform other duties as assigned.

• Ph.D. in Materials Science, Chemistry, Physics, or a related field.
• Experience in the application of density functional theory and/or advanced electronic structure theory.
• Experience performing large-scale ab initio simulations on high-performance computing environments.
• Additional experience in at least one of the following methods: machine learning inter-atomic potentials, molecular dynamics simulations, cluster expansion, advanced statistical sampling, kinetic Monte Carlo, microkinetic modeling, tight-binding methods, or continuum simulations, as applied to the abovementioned applications.
• Ability to work independently on technical tasks, influence technical objectives, to provide in depth analysis, and develop unique technical solutions.
• Ability to develop independent research directions and describe results effectively in published peer-reviewed literature.
• Proficient verbal and written communication skills to collaborate effectively in a team environment, prepare written reports and present and explain technical information.
• Interpersonal skills necessary to interact with a diverse set of scientists, engineers and other technical and administrative staff in a collaborative, multidisciplinary team environment.

Qualifications We Desire

• Experience with high-throughput workflows.
• Experience with AI approaches for materials discovery and optimization.
• Experience in developing descriptors for characterizing and predicting interfacial reactions and transport using statistical, analytical, or machine learning methods.
• Experience in performing grand canonical density functional theory for modeling electrochemical reactions.

#LI-Hybrid

Position Information

This is a Postdoctoral appointment with the possibility of extension to a maximum of three years, open to those who have been awarded a PhD at time of hire date.

Why Lawrence Livermore National Laboratory?

• Included in 2024 Best Places to Work by Glassdoor!
• Flexible Benefits Package
• 401(k)
• Relocation Assistance
• Education Reimbursement Program
• Flexible schedules (*depending on project needs)
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• Our core beliefs - visit https://www.llnl.gov/diversity/our-values 
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Security Clearance

None required.  However, if your assignment is longer than 179 days cumulatively within a calendar year, you must go through the Personal Identity Verification process.  This process includes completing an online background investigation form and receiving approval of the background check.  (This process does not apply to foreign nationals.) 

Pre-Employment Drug Test

External applicant(s) selected for this position must pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.

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