Advanced Materials

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Chemical and Materials Theory


Oak Ridge National Laboratory (ORNL), in cooperation with the U.S. Department of Energy, conducts a broad range of theoretical research in the physical sciences. This work is tightly integrated with experimental programs and is committed to making effective use of modern theory and advanced computation to progress core science and technology. Efforts include a full range of theory activities, ranging from basic science aimed at providing the fundamental basis for long-term solutions to our energy problems, to near-term work addressing our nation's most pressing energy and security needs. Work is highlighted by:

  • Cross-cutting capabilities/efforts impacting multiple ORNL programs and activities (nanoscience, physics, chemical, materials, and neutron science)
  • Developing new theory and computational approaches that establish and enhance links with experiments
  • First principles methods based on density functional theory, quantum chemistry, classical and ab initio molecular dynamics, transport theory, many-body theory, quantum Monte Carlo, field theoretic approaches, phase field analysis, and statistical mechanics
  • Guiding understanding and providing prediction of trends for new materials and conditions before they are realized in the experimental labs
  • Illuminating connections between experimental observations
  • Identifying new synthetic pathways
  • Major programs in: Nanoscience, Advanced Materials and Materials Theory, Energy Frontier Research Centers, Computational Science
  • ~58 staff scientists spread across the different divisions
  • Research Forum + Seminar/Visitor program-CMaT (Chemical and Materials Theory) and a weekly Journal Club cross-cutting ORNL theory efforts

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