Quantum Chemistry of Materials

An outstanding challenge in computational material simulation is to go beyond characterizing equilibrium states to investigating reactivity and chemistry in condensed matter. Pressing issues concerned with diffusion and chemical evolution in complex materials – defects in semiconductors, amorphous materials, melts, catalysts and proteins, fuel cell components, and explosives – require the ability to efficiently compute defect energies, transition states, reaction pathways and energies, and associated electronic properties. Accordingly, one focus of the quantum chemistry capability in CCIM is extending the accuracy, efficiency, and versatility of quantum DFT. Its other focus is on methods to infuse faster semi-empirical methods with quantum accuracy to be able to treat larger systems over longer time intervals so that temperature-dependent behavior can be meaningfully probed. These capabilities are applied to understand large-scale systems such as solids or bound molecular systems (e.g., bio-molecules and water), where longer time scales, rare events, complex conformational changes, and collective phenomena dominate the physics and chemistry.
[Also see: http://dft.sandia.gov]


Areas of Research:

• Codes
  • GRASP – Reactive Force Field MD
    (Contact: Aidan P. Thompson)
  • PyQuante – Python Program Suite for Building Customized HF & DFT Quantum
    Chemistry Codes
  • Quantum Monte Carlo – CHAMP: Cornell-Holland Ab-initio Materials Package http://www.lorentz.leidenuniv.nl/~filippi/champ.html
    Development partially supported by CCIM
    (Contacts: Cyrus Umrigar, Dept. of Physics, Cornell Univ.; Kevin Leung, Nanostructure and Semiconductor Physics Dept., 1112)
    (Contact: Richard P. Muller)
  • QUEST – Local Basis Function Quantum DFT
    (Contact: Peter A. Schultz)
  • Socorro – Plane Wave Basis Function Quantum DFT
    (Contact: Alan F. Wright, Nanostructure and Semiconductor Physics Dept., 1112)
• Projects
• Advanced DFT Functionals
  (Contact: Ann E. Mattsson)
• Catalyst Design for Fuel Cells
  (Contact: Richard P. Muller)
• Equations of State
  (Contact: Ann E. Mattsson)
• Hydration Modeling
  (Contact: Susan L. Rempe)
• Improved Eigensolvers for DFT
  (Contact: Mark P. Sears)
• Optimized Force Field Fitting
  (Contact: Marcus G. Martin)
• Transition State Identification via NEB Method
  (Contact: Aidan P. Thompson)

Program Contact: John B. Aidun

 
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Maintained by: Bernadette M. Watts
Modified on: May 6, 2008