"Networking Resources for Collaborative Research in the Southeast"

AAAS & SURA

Atlanta, GA, June 3-5, 1998

NANOMATERIALS SESSION

Sokrates T. Pantelides

Vanderbilt University and ORNL

NANOMATERIALS

• MOLECULES
• NANOPARTICLES
• POLYCRYSTALS
• MICROCRYSTALLITES
• NANOCRYSTALLITES
• AMORPHOUS
• NANOCOMPOSITES
• SUPERLATTICES
• QUANTUM WELLS
• NANOSTRUCTURES
• NANOSTRUCTURED MATERIALS
• COMPUTATIONAL METHODS
• QUANTUM CHEMISTRY
• Hartree-Fock + CI
• DENSITY FUNCTIONAL THEORY
• All-electron vs pseudopotential
• LDA + GGA + GW
• EMPIRICAL TIGHT BINDING
• EMPIRICAL CLASSICAL POTENTIALS
• DFT-DERIVED "CLASSICAL" POTENTIALS
PROPERTIES
• STRUCTURAL
• -- total energies-- statics-- dynamics
• ENERGY LEVELS
• -- eigenvalue problem
• TRANSPORT
• -- steady-state problem

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