Theory and Modeling

Center for Nanoscale Materials experiments will be coordinated with theory and multiscale computer simulations to provide the interpretive and predictive framework for understanding fundamental studies and to aid in the design of new functional systems. Advances in computer simulation will allow complete overlap with systems that can be studied experimentally. Ab initio calculations will provide model-independent predictions of structure and properties of clusters and periodic systems with hundreds of atoms. Molecular dynamics will then extend the range of simulation to nanostructures with millions of atoms. Developing computational algorithms that completely simulate the behavior of nanoscale systems will allow fabricating and testing novel devices in a “Virtual Fab Lab,” to guide the laboratory effort.

High-energy high-angle-twist (100)
grain boundary in diamond

The objective of this research is to use large-scale computational strategies to transform nanofabrication from an art into a science. This will be achieved by developing new modeling tools, creating a computational environment, and assembling a vibrant user community. The CNM will develop multiscale methods for nanoscale simulations and its computer modeling will be aimed at virtual synthesis and characterization of nanoscale materials.

Computational Capabilities

• Ab initio quantum chemistry
• Density functional methods
• Quantum dynamics
• Transition state theory
• Self-consistent charge tight-binding
• Atomistic simulations
• Mesoscale dynamics
• Time-domain electrodynamics
• Continuum methods
• Method development and parallel computing capabilities
• Jazz, Seaborg
• Beowulf clusters

Activities

• Self-assembly processes
• Nanocatalytic activity of small clusters and particles
• Multiscale theory of photon confinement and propagation in metallic and dielectric nanostructures
• Device modeling
• Charge transfer processes in bio-inorganic composites
• Charge transport in organic molecules
• User-friendly computational tools for access to advanced computational capabilities