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

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications

A new type of metallic electromagnetic structure has been developed that is characterized by having high surface impedance. Although it is made of continuous metal, and conducts dc currents, it does not conduct ac currents within a forbidden frequency band. Unlike normal conductors, this new surface does not support propagating surface waves, and its image currents are not phase reversed. The geometry is analogous to a corrugated metal surface in which the corrugations have been folded up into lumped-circuit elements, and distributed in a two-dimensional lattice. The surface can be described using solid-state band theory concepts, even though the periodicity is much less than the free-space wavelength. This unique material is applicable to a variety of electromagnetic problems, including new kinds of low-profile antennas.

/pdf/high-impedance-electromagnetic-surfaces-with-a-forbidden-3vtu72a5an.pdf

High-impedance electromagnetic surfaces with a forbidden frequency band

We have fabricated sonic crystals, based on the idea of localized resonant structures, that exhibit spectral gaps with a lattice constant two orders of magnitude smaller than the relevant wavelength. Disordered composites made from such localized resonant structures behave as a material with effective negative elastic constants and a total wave reflector within certain tunable sonic frequency ranges. A 2-centimeter slab of this composite material is shown to break the conventional mass-density law of sound transmission by one or more orders of magnitude at 400 hertz.

http://science.sciencemag.org/content/sci/289/5485/1734.full.pdf

Locally Resonant Sonic Materials

Photonic crystals are materials patterned with a periodicity in dielectric constant, which can create a range of 'forbidden' frequencies called a photonic bandgap. Photons with energies lying in the bandgap cannot propagate through the medium. This provides the opportunity to shape and mould the flow of light for photonic information technology.

Photonic crystals: putting a new twist on light

The ability to confine and control light in three dimensions would have important implications for quantum optics and quantum-optical devices: the modification of black-body radiation, the localization of light to a fraction of a cubic wavelength, and thus the realization of single-mode light-emitting diodes, are but a few examples1,2,3. Photonic crystals — the optical analogues of electronic crystal — provide a means for achieving these goals. Combinations of metallic and dielectric materials can be used to obtain the required three-dimensional periodic variations in dielectric constant, but dissipation due to free carrier absorption will limit application of such structures at the technologically useful infrared wavelengths4. On the other hand, three-dimensional photonic crystals fabricated in low-loss gallium arsenide show only a weak ‘stop band’ (that is, range of frequencies at which propagation of light is forbidden) at the wavelengths of interest5. Here we report the construction of a three-dimensional infrared photonic crystal on a silicon wafer using relatively standard microelectronics fabrication technology. Our crystal shows a large stop band (10–14.5 μm), strong attenuation of light within this band (∼12 dB per unit cell) and a spectral response uniform to better than 1 per cent over the area of the 6-inch wafer.

A three-dimensional photonic crystal operating at infrared wavelengths

Elastic and acoustic wave band structure

Band structure of elastic waves in two dimensional systems

Photonic band gaps in three dimensions: New layer-by-layer periodic structures

We report an experimental demonstration of an ultracompact biochemical sensor based on a two-dimensional photonic crystal microcavity. The microcavity, fabricated on a silicon-on-insulator substrate, is designed to have a resonant wavelength (λ) near 1.5 µm. The transmission spectrum of the sensor is measured with different ambient refractive indices ranging from n=1.0 to n=1.5. From observation of the shift in resonant wavelength, a change in ambient refractive index of Δn=0.002 is readily apparent. The correspondence between absolute refractive index and resonant wavelength agrees with numerical calculation to within 4% accuracy. The evaporation of water in a 5% glycerol mixture is also used to demonstrate the capability for in situ time-resolved sensing.

Mihail M. Sigalas

Papers

A three-dimensional photonic crystal operating at infrared wavelengths

Elastic and acoustic wave band structure

Band structure of elastic waves in two dimensional systems

Photonic band gaps in three dimensions: New layer-by-layer periodic structures

Ultracompact biochemical sensor built with two-dimensional photonic crystal microcavity.