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. 2008 Jun 1;113(3):131-42.
doi: 10.6028/jres.113.010. Print 2008 May-Jun.

Accelerating Scientific Discovery Through Computation and Visualization III. Tight-Binding Wave Functions for Quantum Dots

James S Sims  1 , William L George  1 , Terence J Griffin  1 , John G Hagedorn  1 , Howard K Hung  1 , John T Kelso  1 , Marc Olano  1 , Adele P Peskin  1 , Steven G Satterfield  1 , Judith Devaney Terrill  1 , Garnett W Bryant  2 , Jose G Diaz  2
Affiliations

Accelerating Scientific Discovery Through Computation and Visualization III. Tight-Binding Wave Functions for Quantum Dots

James S Sims et al. J Res Natl Inst Stand Technol. .

Abstract

This is the third in a series of articles that describe, through examples, how the Scientific Applications and Visualization Group (SAVG) at NIST has utilized high performance parallel computing, visualization, and machine learning to accelerate scientific discovery. In this article we focus on the use of high performance computing and visualization for simulations of nanotechnology.

Keywords: MPI; RAVE; high-performance computing; nanotechnology; parallel computing; quantum dots; tight-binding; virtual measurements; visualization.

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Figures

Fig. 1
Fig. 1
A pyramid structure and a double pyramid structure of InAs quantum dots embedded in GaAs. The surrounding matrix of GaAs is not shown, but would be included in calculations. Coupling between InAs dots is done through the intervening GaAs matrix.
Fig. 2
Fig. 2
A slab distribution of the computation.
Fig. 3
Fig. 3
A pyramid structure with ghost layers drawn in. The actual layers and their corresponding ghost layers (shown as shaded layers) are connected by arrows.
Fig. 4
Fig. 4
Illustration of intercluster nearest neighbors in a nanosystem with four subsystems: two quantum dots (QD1 and QD2) and two conjugating molecules (Ml and M2).
Fig. 5
Fig. 5
Triple quantum dot structure analyzed by the stitching code. One quantum dot is embedded in each slab (but not visible in the figure). In the perfect structure, the dots would be aligned on top of each other and the corresponding slabs would be aligned. Here the dots are misaligned by the amount corresponding to the slab shift. Different colors represent different anions and cations.
Fig. 6
Fig. 6
The hole energies of a triple dot structure as a function of the misalignment between adjacent slabs (dots).
Fig. 7
Fig. 7
The s-orbital charge density of the first electron state in an aligned structure. Different colors denote the charge on anions and cations.
Fig. 8
Fig. 8
The s-orbital charge density of the first electron state in a structure misaligned by 6 lattice constants.
Fig. 9
Fig. 9
The px-orbital charge density of the first hole state in an aligned structure.
Fig. 10
Fig. 10
The px-orbital charge density of the first hole state in a structure misaligned by 6 lattice constants.
Fig. 11
Fig. 11
Charge density of the lowest hole state in a CdS nanocrystal.
Fig. 12
Fig. 12
Two different views of atomic state density of an electronic state trapped in the well region of a nanoheterostructured nanocrystal.
Fig. 13
Fig. 13
Snapshot from an immersive visualization of a quantum dot. The spheres represent s orbitals, which also are representative of the atoms in the structure.
See this image and copyright information in PMC

References

    1. Sims JS, Hagedorn JG, Ketcham PM, Satterfield SG, Griffin TJ, George WL, Fowler HA, am Ende BA, Hung HK, Bohn RB, Koontz JE, Martys NS, Bouldin CE, Warren JA, Feder DL, Clark CW, Filla BJ, Devaney JE. Accelerating Scientific Discovery Through Computation and Visualization. J Res Natl Inst Stand Technol. 2000;105(6):875–894. - PMC - PubMed
    1. Sims JS, George WL, Satterfield SG, Hung HK, Hagedorn JG, Ketcham PM, Griffin TJ, Hagstrom SA, Franiatte JC, Bryant GW, Jaskolski W, Martys NS, Bouldin CE, Simmons V, Nicolas OP, Warren JA, am Ende BA, Koontz JE, Filla BJ, Pourprix VG, Copley SR, Bohn RB, Peskin AP, Parker YM, Devaney JE. Accelerating Scientific Discovery Through Computation and Visualization II. J Res Natl Inst Stand Technol. 2002;107(3):223–245. - PMC - PubMed
    1. Alivisatos AP. Semiconductor clusters, nanocrystals, and quantum dots. Science. 1996;271:933–937.
    1. Dubertret B, Skourides P, Norris DJ, Noireaux V, Brivanlou AH, Libchaber A. In Vivo Imaging of Quantum Dots Encapsulated in Phospholipid Micelles. Science. 2002;298:1759–1762. - PubMed
    1. Ouyang M, David D. Awschalom, Coherent Spin Transfer Between Molecularly Bridged Quantum Dots. Science. 2003;301:1074–1078. - PubMed

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