Charge patching free standing quantum dots 675 p 652

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Charge patching: free standing quantum dots 675 P 652 LDA quality calculations (eigen energy error ~ 20 meV) L-W Wan CBM VBM 64 processors (IBM SP3) for ~ 1 hour Total charge density motifs
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Nanowire Single Electron Memory Samuelson group Lund, Sweden Nano Letters Vol2, 2, 2002.
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Nanowire Single Electron Memory (LOBPCG) Comparison of LOBPCG with band by band CG (64 procs on IBM SP) Matrix Size = 2,265,837 (nano-wire InP InAs with 67,000 atoms) Using code to determine size regimes in which single electron behavior occurs (~60nm length, ~20nm diameter), also using LCBB code for larger systems. Work carried out with G. Bester S. Tomov, J. Langou
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Future Directions O(N) based methods (exploit locality) gives sparse matrix problem Excited state calculations Transport Calculations
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Multi-Teraflops Spin Dynamics Studies of the Magnetic Structure of FeMn and FeMn/Co Interfaces Section of an FeMn/Co (Iron Manganese/ Cobalt) interface showing the final configuration of the magnetic moments for five layers at the interface. Shows a new magnetic structure which is different from the 3Q magnetic structure of pure FeMn. Exchange bias, which involves the use of an antiferromagnetic (AFM) layer such as FeMn to pin the orientation of the magnetic moment of a proximate ferromagnetic (FM) layer such as Co, is of fundamental importance in magnetic multilayer storage and read head devices. A larger simulation of 4000 atoms of FeMn ran at 4.42 Teraflops 4000 processors. (ORNL, Univ. of Tennessee, LBNL(NERSC) and PSC) IPDPS03 A. Canning, B. Ujfalussy, T.C. Shulthess, X.-G. Zhang, W.A. Shelton, D.M.C. Nicholson, G.M. Stocks, Y. Wang, T. Dirks Contact: Andrew Canning ([email protected])
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Conclusion First principle calculation New algorithm methodology Large scale supercomputers Accurate Nanostructures simulations + +
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  • Fall '19
  • Electron, density functional theory, Y. Wang

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