Parallel implementation of time-dependent density functional theory

We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots.     

Calibrated,Registered Images of an Extended Urban Area

We describe a dataset of several thousand calibrated, time-stamped, geo-referenced, high dynamic range color images, acquired under uncontrolled, variable illumination conditions in an outdoor region spanning several hundred meters. The image data is grouped into several regions which have little mutual inter-visibility. For each group, the calibration data is globally consistent on average to roughly five centimeters and 0 1°, or about four pixels of epipolar registration. All image, feature and calibration data is available for interactive inspection and downloading at http://city.lcs.mit.edu/data.Calibrated imagery is of fundamental interest in a variety of applications. We have made this data available in the belief that researchers in computer graphics, computer vision, photogrammetry and digital cartography will find it of value as a test set for their own image registration algorithms, as a calibrated image set for applications such as image-based rendering, metric 3D reconstruction, and appearance recovery, and as input for existing GIS applications.     

A Peer-to-Peer Approach to Web Service Discovery

Web Services are emerging as a dominant paradigm for constructing and composing distributed business applications and enabling enterprise-wide interoperability. A critical factor to the overall utility of Web Services is a scalable, flexible and robust discovery mechanism. This paper presents a Peer-to-Peer (P2P) indexing system and associated P2P storage that supports large-scale, decentralized, real-time search capabilities. The presented system supports complex queries containing partial keywords and wildcards. Furthermore, it guarantees that all existing data elements matching a query will be found with bounded costs in terms of number of messages and number of nodes involved. The key innovation is a dimension reducing indexing scheme that effectively maps the multidimensional information space to physical peers. The design and an experimental evaluation of the system are presented.     

Hierarchical Partitioning Techniques for Structured Adaptive Mesh Refinement Applications

This paper presents the design and preliminary evaluation of hierarchical partitioning and load-balancing techniques for distributed structured adaptive mesh refinement (SAMR) applications. The overall goal of these techniques is to enable the load distribution to reflect the state of the adaptive grid hierarchy and exploit it to reduce synchronization requirements, improve load-balance, and enable concurrent communications and incremental redistribution. The hierarchical partitioning algorithm (HPA) partitions the computational domain into subdomains and assigns them to hierarchical processor groups. Two variants of HPA are presented in this paper. The static hierarchical partitioning algorithm (SHPA) assigns portions of overall load to processor groups. In SHPA, the group size and the number of processors in each group is setup during initialization and remains unchanged during application execution. It is experimentally shown that SHPA reduces communication costs as compared to the Non-HPA scheme, and reduces overall application execution time by up to 59%. The adaptive hierarchical partitioning algorithm (AHPA) dynamically partitions the processor pool into hierarchical groups that match the structure of the adaptive grid hierarchy. Initial evaluations of AHPA show that it can reduce communication costs by up to 70%.     

Possible Phase Transition at Low mK Temperatures in Liquid Helium Mixture Films Adsorbed on Graphite

We report heat capacity and magnetisation measurements of ³He adsorbed on the surface of graphite plated with three atomic layers of ⁴He. For ³He coverages n ₃>4 nm^?2 the heat capacity corresponds to a 2D Fermi fluid. The inferred hydrodynamic mass of the ³He quasiparticles is 1.38±0.05 m₃. The ³He effective mass ratio increases with coverage to 2.4 at n ₃=4 nm^?2, due to Fermi liquid interactions. The heat capacity isotherm exhibits a steplike increase centred on n ₃=4.5 nm^?2, similar to that previously observed on four layers of ⁴He. This is associated with the population of the first excited Andreev surface bound state. However, in the present case, as n ₃ is increased through the step a pronounced anomalous feature develops in the temperature dependence of the heat capacity, around 10 mK. Below 5 mK the heat capacity is approximately linear in temperature. With n ₃=7 nm^?2, we find that this behaviour is very sensitive to small changes in the ⁴He third layer coverage, around the completed third layer. Measurements of the ³He magnetisation,, by continuous wave NMR methods, find a significant increase with decreasing temperature below around 20 mK. Together the data suggest that a phase transition takes place in the film at low mK temperatures.     

Use of GafChromic film to diagnose laser generated proton beams

A calibration of three types of GafChromic radiochromic film (HS, MD-55, and HD-810) was carried out on the Crocker Nuclear Laboratory's 76 in. cyclotron at UC Davis over doses ranging from 0.001 to 15 kGy. The film was digitized with a scanning microdensitometer with which it was scanned twice with two different filters to increase the film's effective dynamic range. We demonstrate how this calibrated film can be used to measure the spectrum and total energy of a laser generated proton beam. This technique was applied to an experiment on the 10 J, 100 fs Callisto laser at Lawrence Livermore National Laboratory. The resulting proton spectrum was compared to that obtained by simultaneous measurement of Ti nuclear activation; the two methods give the same proton beam slope temperature and agree in number of protons to within 27%.     

Simulating ion beam extraction from a single aperture triode acceleration column: a comparison of the beam transport codes IGUN and PBGUNS with test stand data

Ion beam extraction from two different ion sources with single aperture triode extraction columns was simulated with the particle beam transport codes PBGUNS and IGUN. For each ion source, the simulation results are compared to experimental data generated on well-equipped test stands. Both codes reproduced the qualitative behavior of the extracted ion beams to incremental and scaled changes to the extraction electrode geometry observed on the test stands. Numerical values of optimum beam currents and beam emittance generated by the simulations also agree well with test stand data.     

Synthesis of flame retardant polyester‐urethanes and their applications in nanoclay composites and coatings

This paper describes the synthesis of phosphorus‐containing polyester‐urethanes and their applications in nanoclay composites and coatings. Polyester was prepared by the reaction of bis(bisphenol‐A) monophenyl phosphonate, maleic anhydride and phthalic anhydride. The polyester was reacted with various diols such as ethylene glycol, diethylene glycol and propylene glycol to obtain polyester polyols. Synthesized polyester polyols were characterized by chemical analysis and instrumental analysis and was used further to react with different isocyanates to develop polyester‐urethanes. The synthesized polyester‐urethanes were blended with organo‐modified montmorillonite nanoclay (1 wt%, 3 wt% and 5 wt%) and were cast in a mold and coated on mild steel panels. The thermal stability of neat polyester‐urethane and the nanoclay composites was determined by thermogravimetric analysis. The flame retardant properties of cast films and their composites were determined by the limiting oxygen index and UL‐94 test methods. The physical and mechanical properties of coatings such as pot life, drying properties, scratch hardness, pencil hardness, impact resistance, adhesion and flexibility were investigated. The chemical resistance properties of the coatings were also determined in different reagents. The data reveal that the polyester‐urethane nanoclay composites with 3 wt% clay hold promise for use in effective flame retardant coatings. © 2013 Society of Chemical Industry     

Effect of Temperature on Hydraulic Parameters of Cable-In-Conduit-Conductor of SST-1

Stable operation of superconducting magnets depend critically on the balance of heat deposition rate versus heat extraction rate by the cryo-coolant. Thus, the mass flow rate of the coolant in case of force-flow cooled superconducting magnet with Cable-In-Co-nduit-Conductor (CICC) construction becomes an important factor for optimum stability of magnets. The Toroidal and Poloidal Field magnets of Steady-state Superconducting Tokamak-1 (SST-1) is made of superconducting CICC with a void fraction of 40 %±2 %. For adequate cooling of magnets, supercritical helium at 4 bar and 4.5 K is forced-flown through the voids. Effect of temperature on mass flow rate and pressure drop in SST-1 CICC is studied in a 7 m long piece wound helically. The experimental friction factor of the CICC is also measured at different temperatures and flow rates and is compared with the standard Katheder equation and Tada equation. Also, based on the new findings obtained from the experimental results, the dimensionless Reynolds number has been slightly modified. This new number is used to propose a modified Katheder correlation for the friction factor in CICCs similar to that of SST-1.