Computational Nanoscience and Engineering

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Computational Nanoscience and Engineering

• Todays Devices are nano-sized and increasingly
  sensitive to surface processes
• Atomic Engineering of these surfaces and
  interfaces provides unprecedented opportunities
• for nano and clean-teach, novel devices and
  materials control
• This needs fundamentally new physics (quantum,
  atomistic effects) and high performance grid
  computing

Visualizing Quantum flow of electrons (Ghosh
group)
Experiments show signatures of such quantum
interference (Breakdown of Ohms Law, Fouriers
Law, standard circuit theory)
A Single atom defect can be electronically
detected at the nanoscale (Ghosh-Williams
groups, UVA)
This can lead to bottom-up engineering of
surfaces (expts shown from collaborators at
Argonne and NWU)
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Unified approach to nano-electronics

• Versatile Wide variety of materials (molecules,
  nanotubes, spintronics, Q. dots..)
• Flexible (atomistic to continuum, classical to
  quantum)
• Modular (can independently refine description of
  contacts, device etc)

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Success Stories
MRS Bulletin 04
First principles conjugated molecular
Ivs (parameter free matching of expts)
Molecular Quantum Dots correlating measured
spectra with atomic bonding
Experiment, PRL 02
Theory, PRB 08
Extracting many-body spectral signatures
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Future Directions
Atomic Engineering of Thermal Interfaces (NSF
CAREER)
Nano barcode sensor for single atom
defects (NSF-NIRT/CAREER)
All graphene circuits (UVA-FEST)
Bio-inspired non-equilibrium switching (NRI-INDEX
)
Spin torque for low power non-volatile
memory (DARPA)