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Computational Chemical and Materials Sciences

The Computational Chemical and Materials Sciences (CCMS) group develops and applies modern computational and mathematical capabilities for the understanding, prediction and control of chemical and physical processes ranging from the molecular to the nanoscale, to full-size engineering applications, using a multidisplinary approach that integrates chemistry, physics, materials science, mechanical engineering, and biology. Additionally, the CCMS group is the core of the Nanomaterials Theory Institute at the Center for Nanophase Materials Sciences, where work is focused toward using theory and multiscale simulations and modeling for providing interpretive and predictive frameworks for virtual design and understanding of novel nanoscale materials with specific and/or emergent properties.

Research Areas

  • Ab-initio materials simulation
  • Applied mathematics
  • Bio-nano science
  • Computational biology and biophysics
  • Correlated electron materials
  • Energy storage materials
  • Engineering and transportation technology
  • Magnetisim and magnetrotransport in nanostructures
  • Mechanics of materials
  • Mesoscale models of deformation and dislocation
  • Nanoscale charge transport
  • Soft materials (polymers)
  • Superconductivity
Group Leader: Bobby Sumpter
Email: sumpterbg@ornl.gov
Phone: 865-574-4973
 Secretary: Billy Fields
 Email: fieldsbd@ornl.gov
 Phone: 865-241-0212
 Fax: 865-241-0381

Group Members



   CSM Projects   
   Advanced Simulation Capability for Environmental Management (ASCEM)   
   The Center for Simulation of RF Wave Interactions with Magnetohydrodynamics (SWIM)   
   Coordinated Infrastructure for Fault Tolerant Systems (CIFTS)   
   Hybrid Multi-Core Consortium   
   Integral Equation Technology   
   MADNESS (Multiresolution Adaptive Numerical Environment for Scientific Simulation)   
   NEAMS Integrated Computational Environment (NiCE)   
   Nuclear Energy Advanced Modeling and Simulation (NEAMS)   
   Reliability, Availability, and Serviceability (RAS) for Petascale High-End Computing and Beyond   
  INCITE Allocated Projects  
   Advanced Simulations of Plasma Microturbulence at the Petascale and Beyond   
   Cellulosic Ethanol: Simulation of Multicomponent Biomass System   
   Climate-Science Computational Development Team: The Climate End Station II   
   High-Fidelity Simulations for Advanced Engine Combustion Research   
   High Fidelity Tokamak Edge Simulation for Efficient Confinement of Fusion Plasma   
   Investigation of Multi-Scale Transport Physics of Fusion Experiments Using Global Gyrokinetic Turbulence Simulations   
   Magnetic Structure and Thermodynamics of Low Dimensional Magnetic Structures   
   Nuclear Structure and Nuclear Reactions   
   Performance Evaluation and Analysis Consortium End Station   
   Petascale Modeling of Chemical Catalysts and Interfaces   
   Three Dimensional Simulations for Core Collapse Supernovae   
   Ultrascale Simulation of Basin-Scale CO2 Sequestration in Deep Geologic Formations and Radionuclide Migration using PFLOTRAN   
   Uncertainty Quantification for Three-Dimensional Reactor Assembly Simulations   
   Understanding the Ultimate Battery Chemistry: Rechargeable Lithium/Air