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Center for Nanoscale Materials

Theory and Modeling

We use molecular dynamics, electronic structure theory, quantum and electrodynamics, multi-scale modeling, machine-learning and data science to understand and predict nanoscale tribology, thermal and charge transport and quantum entanglement.

While theory and modeling are essential to most scientific endeavors, they are especially relevant and necessary for nanoscience. This is because of the wealth of information and exciting possibilities that continue to be provided by the many experimental advances in the field. The Theory and Modeling group develops and applies theoretical methods to foster the interrelationship between theory and experiment. Recognizing that energy and information transduction occur via many conduits (for example, electrons and ions, atoms and phonons, photons and plasmons), we organize our efforts into the following areas, which we are especially well-positioned to study.

  • Molecular conversion and transport at interfaces: The first goal of the Theory and Modeling group is to understand energy and information transduction through movements of electrons and ions at nanoscale interfaces. Understanding interface physics and chemistry, including nanoparticle catalysis, oxide growth, ionic transport on and across interfaces, hydrophobic and hydrophilic interactions and numerous other phenomena, is key to the successful exploitation of a wide variety of nanoscale materials and devices.
  • Atomistic origins of the physical properties of nanoscale material: The Theory and Modeling group also focuses on understanding the effects atomistic arrangements have on measurable physical quantities in the nanoscale (i.e., the role of atoms and phonons). Nanoscale materials can exhibit very different physical properties from their bulk counterparts, such as thermal conductivity, phase transitions, tribological and mechanical properties.
  • Optical and plasmonic phenomena in nanoscale materials and devices: Finally, the Theory and Modeling group explores energy and information transduction processes involving photons and plasmons. The dimensions of metal nanoparticles are such that, even at a classical level, sub-wavelength focusing and other novel optical phenomena can occur. As ever-smaller components are considered in nanoscale materials and devices, quantum mechanical effects can become important, such as in the case of hybrid plasmonic materials that include semiconductor quantum dots.

Research activities include:

  • Electronic structure calculations of catalysis by nanoparticles and other nanomatrials for energy applications including energy storage, catalysis, photovoltaics and thermoelectrics
  • Atomistic studies of oxide formation, transport and nanotribology
  • Electrodynamics modeling of light interactions with nanostructures
  • Methods and software development, including multiscale approaches to assembly


  • Carbon High-Performance Computing Cluster (30 TeraFLOPS)
  • Density functional theory codes
  • 2D and 3D finite-difference time-domain codes
  • Molecular dynamics and quantum codes

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