We have multiple openings for Postdoctoral Researchers to conduct research on atomistic modeling of interfacial reactions in energy materials. Focus areas include predicting the electronic structure of oxide materials, defect formations, chemical reactions at heterogeneous interfaces, and propensities for materials degradation during operation. You will work closely with a multidisciplinary team in support of projects sponsored by the Basic Energy Sciences, Vehicle Technologies Offices, and Hydrogen and Fuel Cell Technologies Office within the Department of Energy. This position is in the Quantum Simulations Group of the Materials Science Division.

You will

Perform electronic structure theory-based simulations of oxide materials.
Perform sophisticated searches for global minima of potential energy surfaces.
Perform thermodynamic and kinetic analyses of phase transitions and chemical reactions.
Develop structure-composition-property relationships for optimizing reactivity 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 to simulations of complex oxides and/or chemical reactions.
Experience performing large-scale ab initio simulations on high-performance computing environments.
Additional experience in at least one of the following methods: molecular dynamics, cluster expansion, advanced statistical sampling, kinetic Monte Carlo, 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 simulations of open-shell transition metal oxide, defect formations.
Experience with simulations of metal-organic framework and their interactions with molecular species.
Experience in developing local descriptors for chemical reactions at interfaces using statistical, analytical, or machine learning methods.

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About Lawrence Livermore National Laboratory

For more than 60 years, the Lawrence Livermore National Laboratory has applied science and technology to make the world a safer place.Livermore’s defining responsibility is ensuring the safety, security and reliability of the nation’s nuclear deterrent. Yet LLNL’s mission is broader than stockpile stewardship, as dangers ranging from nuclear proliferation and terrorism to energy shortages and climate change threaten national security and global stability. The Laboratory’s science and engineering are being applied to achieve breakthroughs for counterterrorism and nonproliferation, defense and intelligence, energy and environmental security.

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