Quantum Simulations Group

Our multidisciplinary team strives to advance the fundamental understanding of complex materials, such as disordered and amorphous systems, as well as solid–liquid and solid–solid interfaces, under realistic operating conditions.

We support priorities relevant to LLNL’s national security mission, including efforts in the Global Security Directorate and the Laboratory for Energy Applications for the Future. We lead modeling and simulation activities for multiple Department of Energy entities that bring together researchers across disciplines, national labs, and universities, including:

Energy materials: Our work supports the discovery and optimization of materials for a wide range of emerging energy technologies. Focus areas include hydrogen storage and production, batteries (including solid-state, lithium ion, lithium metal, and sodium ion), and catalysts for energy conversion.

Materials under extreme conditions: We leverage quantum simulations and machine learning tools to pinpoint key factors that initiate corrosion and other failure modes under extreme conditions. We also develop strategies for selecting and developing durable materials for use in energy and other applications.

Materials for quantum computing: We combine state-of-the-art first principles with leadership-class high-performance computing to predict and design novel materials that will enable the development of new types of quantum systems, such as superconducting qubits.

Advanced simulation methods: We continually develop advanced simulation methods for predicting materials properties. One example is the INQ code developed by the LLNL-led Center for Non-Perturbative Studies of Functional Materials under Non-Equilibrium Conditions.