Materials Computation Center R.M. Martin and J.P. Leburton, University of Illinois, DMR 99-76550 Spintronics in Quantum Dots

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Materials Computation Center, University of
Illinois Duane Johnson and Richard Martin, NSF
DMR-03-25939 Quantum Monte Carlo Portal
Development PIs J. Kim, D. M. Ceperley, and R.
M. Martin

• Objectives Flexible computational frameworks for
  Quantum Monte Carlo simulations that accelerate
  developments of new algorithms Easy-to-use user
  interfaces for a wide range of users Deployment
  as portal applications at NSF HPC centers
  Integration with data mining and visualization
  portals.
• Approach
• Use of standard, open-source software for
  dynamic, maintainable and adaptable code.
• Use of standard IO for communication between
  diverse DFT and Quantum Chemistry packages.
• Use of standard tools (Compilers C/C, OpenMP
  Documentation deoxygen Cmake and GNU
  automake/libtool).
• Significant Results Initial writing and testing
  of qmc suite is completed and applications
  include
• Optical properties of hydrogenated Ge quantum
  dots
• Electronic properties of coupled quantum dots
• Total energies of atoms and molecules
• Broader Impact Rapid development of new
  algorithms in QMC utilizations of HPC resources
  at NSF centers for quantum many-body simulations
  integration with portal technology.

The isosurfaces of HOMO and LUMO of Ge2H6 by
Hartree-Fock calculations. The total energy
difference between the ground and excited states
is obtained by VMC and DMC including
core-polarization effect . The optical gap vs Ge
nanocrystal size is under investigation (J.
Vincent, et al.)