Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

비만아 부모의 돌봄 경험: q 방법론

4. Survey of Novel Multiphoton Active Materials 1257 4.1. Multiphoton Absorbing Systems 1257 4.2. Organic Molecules 1257 4.3. Organic Liquids and Liquid Crystals 1259 4.4. Conjugated Polymers 1259 4.4.1. Polydiacetylenes 1261 4.4.2. Polyphenylenevinylenes (PPVs) 1261 4.4.3. Polythiophenes 1263 4.4.4. Other Conjugated Polymers 1265 4.4.5. Dendrimers 1265 4.4.6. Hyperbranched Polymers 1267 4.5. Fullerenes 1267 4.6. Coordination and Organometallic Compounds 1271 4.6.1. Metal Dithiolenes 1271 4.6.2. Pyridine-Based Multidentate Ligands 1272 4.6.3. Other Transition-Metal Complexes 1273 4.6.4. Lanthanide Complexes 1275 4.6.5. Ferrocene Derivatives 1275 4.6.6. Alkynylruthenium Complexes 1279 4.6.7. Platinum Acetylides 1279 4.7. Porphyrins and Metallophophyrins 1279 4.8. Nanoparticles 1281 4.9. Biomolecules and Derivatives 1282 5. Nonlinear Optical Characterizations of Multiphoton Active Materials 1282

Multiphoton Absorbing Materials : Molecular Designs, Characterizations, and Applications

https://chemistry.beloit.edu/classes/nanotech/ZnO/mattoday10_05_40.pdf

ZnO - nanostructures, defects, and devices

Light-Emitting Diodes. (Monographs in Electrical and Electronic Engineering.) By A. A. Bergh and P. J. Dean. Pp. viii+591. (Clarendon: Oxford; Oxford University: London, 1976.) £22.

/pdf/light-emitting-diodes-ubzde6g9qc.pdf

Light-emitting diodes

InGaN quantum wells have been found to be extremely sensitive to exposure to the electron beam in the transmission electron microscope (TEM). High-resolution TEM images acquired immediately after first irradiating a region of quantum well indicates no gross fluctuations of indium content in the InGaN alloy. During only a brief period of irradiation, inhomogeneous strain is introduced in the material due to electron beam damage. This strain is very similar to that expected from genuine nanometer-scale indium composition fluctuations which suggests there is the possibility of falsely detecting indium-rich “clusters” in a homogeneous quantum well.

Electron-beam-induced strain within InGaN quantum wells: False indium “cluster” detection in the transmission electron microscope

Critical thickness calculations for InGaN/GaN

Defect‐Induced Ferromagnetism in Co‐doped ZnO

We have studied the low-temperature (T=6K) optical properties of a series of InGaN∕GaN single-quantum-well structures with varying indium fractions. With increasing indium fraction the peak emission moves to lower energy and the strength of the exciton–longitudinal-optical (LO)-phonon coupling increases. The Huang–Rhys factor extracted from the Fabry–Perot interference-free photoluminescence spectra has been compared with the results of a model calculation, yielding a value of approximately 2nm for the in-plane localization length scale of carriers. We have found reasonable agreement between this length scale and the in-plane extent of well-width fluctuations observed in scanning transmission electron microscopy high-angle annular dark-field images. High-resolution transmission electron microscopy images taken with a short exposure time and a low electron flux have not revealed any evidence of gross indium fluctuations within our InGaN quantum wells. These images could not, however, rule out the possible ...

Optical and microstructural studies of InGaN∕GaN single-quantum-well structures

Localization lengths of the electrons and holes in InGaN/GaN quantum wells have been calculated using numerical solutions of the effective mass Schrodinger equation. We have treated the distribution of indium atoms as random and found that the resultant fluctuations in alloy concentration can localize the carriers. By using a locally varying indium concentration function we have calculated the contribution to the potential energy of the carriers from band gap fluctuations, the deformation potential, and the spontaneous and piezoelectric fields. We have considered the effect of well width fluctuations and found that these contribute to electron localization, but not to hole localization. We also simulate low temperature photoluminescence spectra and find good agreement with experiment.

Menno J. Kappers

Papers

Electron-beam-induced strain within InGaN quantum wells: False indium “cluster” detection in the transmission electron microscope

Critical thickness calculations for InGaN/GaN

Defect‐Induced Ferromagnetism in Co‐doped ZnO

Optical and microstructural studies of InGaN∕GaN single-quantum-well structures

Carrier localization mechanisms in InxGa1?xN/GaN quantum wells