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Nanomaterials Theory Institute

Nanomaterials Theory Institute

The NTI group's mission is “To deliver advanced theoretical, computational, and machine learning capabilities that can provide a foundation for fundamental understanding and prediction of materials and their function, and chemical processes at the nanoscale.”

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The CNMS Nanomaterials Theory Institute (NTI) group delivers advanced theoretical, computational and machine-learning capabilities that can provide a foundation for fundamental understanding and prediction of materials, their function and chemical processes at the nanoscale and help interpret as well as steer novel experiments. Staff members in the NTI group have expertise in a wide range of electronic-structure, atomistic, coarse-grained, continuum modeling as well as AI/ML approaches. They lead scientific research topics in quantum-materials, soft-matter systems and energy materials that enable explanations and predictions of novel phenomena in close collaboration with experimentalists, thereby advancing DOE’s broad fundamental research and development goals. Our unique strengths lie in developing and using codes at scale to understand structure, properties, dynamics, transport and reactions, even in response to external stimuli, predictive treatment and understanding of strongly correlated materials especially in the presence of heterogeneities and large-scale simulations of soft-matter systems. In addition to experiments at CNMS we also work closely with experimentalists in the neutron science facilities at ORNL.    

The NTI owns and maintains computational resources within the ORNL CADES computational cluster, as well as maintaining dedicated computer allocations on HPC resources at OLCF (Frontier) and NERSC (Perlmutter) in support of the capacity computing needs of CNMS users. Staff expertise in scientific codes, workflows and AI/ML algorithms running at scale on these systems is focused on timely turnover for development and delivery of new science.  They lend their expertise to CNMS users to make these capabilities available to them for their scientific projects. Experimental users of the CNMS are encouraged to contact NTI Staff to discuss possible theoretical support for their projects. These discussions may occur during development of the experimental user proposal in order to include the theoretical component in the proposal or may be initiated after an experimental project is under way. NTI users performing theoretical/computational research are encouraged to request related theoretical/computational support for their projects, including AI/ML support for knowledge extraction, acceleration of simulations and theory-experiment matching using simulated data.


Group Leader, Nanomaterials Theory Institute, Center for Nanophase Materials Sciences
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