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The Advanced Materials Group exploits synergy between theoretical methods to understand and predict materials relevant to energy applications. We emphasize materials specific theory, meaning approaches that incorporate the specific composition and structure of a material, as distinct from model based methods.

The group’s expertise spans first principles methods, transport theory, classical and ab initio molecular dynamics, semiconductor physics, optical properties, superconductivity, dispersion interactions, lattice dynamics and magnetism. A large portion of the work done in the group is in collaboration with experimental efforts at Oak Ridge and elsewhere. We benefit greatly from our location at ORNL with its broad experimental activities, computing infrastructure and focus on energy materials.

The main technical contact for the Advanced Materials Group is Dr. David J. Singh, Group Leader; tel: 865-241-1944, e-mail singhdj@ornl.gov.

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