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Seminar | Materials Science Division

Successes and Challenges of Materials Simulations

Materials Science Seminar

Abstract: We will discuss the mission, recent achievements, and open challenges of the Midwest Integrated Center for Computational Materials (MICCoM), established by the U.S. Department of Energy in 2015 and recently renewed.

MICCoM develops and disseminates interoperable computational tools — open-source software, data, simulation methods, and validation procedures — that enable simulation and prediction of the properties of functional materials for energy conversion, with a focus on solar and thermal energy, and of solid-state materials for quantum information sciences (QIS). A key success of the first four years of the Center has been the delivery to the community of coupled classical and quantum codes for the description of matter at the atomistic and molecular scales, together with their use to solve problems that had never been tackled before, including the investigation of complex solid/liquid interfaces and heterogeneous, nanostructured materials.

Building on these achievements, in the next four years MICCoM plans to develop and apply advanced computational materials characterization techniques and integrate them with experiments to allow the scientific community not only to predict but also to design complex, functional materials for energy and QIS. Four specific categories of materials and properties will be targeted: two focused on QIS (defective wide-band-gap semiconductors for qubits and defective oxides as neuromorphic platforms) and two focused on energy conversion (solid/solid interfaces and nanoparticle building blocks in devices for solar and thermal energy conversion).

In addition, MICCoM will continue the development of a platform, Qresp, recently released to the public, for the organization, annotation, and exploration of data presented in scientific papers, with the goal of facilitating and promoting data dissemination and reproducibility.

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