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DOE OSTI2014

Data Movement Dominates: Advanced Memory Technology to Address the Real Exascale Power Problem

Energy is the fundamental barrier to Exascale supercomputing and is dominated by the cost of moving data from one point to another, not computation. Similarly, performance is dominated by data movement, not computation. The solution to this problem requires three critical technologies: 3D integration, optical chip-to-chip communication, and a new communication model. The central goal of the Sandia led "Data Movement Dominates" project aimed to develop memory systems and new architectures based on these technologies that have the potential to lower the cost of local memory accesses by orders of magnitude and provide substantially more bandwidth. Only through these transformational advances can future systems reach the goals of Exascale computing with a manageable power budgets. The Sandia led team included co-PIs from Columbia University, Lawrence Berkeley Lab, and the University of Maryland. The Columbia effort of Data Movement Dominates focused on developing a physically accurate simulation environment and experimental verification for optically-connected memory (OCM) systems that can enable continued performance scaling through high-bandwidth capacity, energy-efficient bit-rate transparency, and time-of-flight latency. With OCM, memory device parallelism and total capacity can scale to match future high-performance computing requirements without sacrificing data-movement efficiency. When we consider systems with integrated photonics, links to memory can be seamlessly integrated with the interconnection network-in a sense, memory becomes a primary aspect of the interconnection network. At the core of the Columbia effort, toward expanding our understanding of OCM enabled computing we have created an integrated modeling and simulation environment that uniquely integrates the physical behavior of the optical layer. The PhoenxSim suite of design and software tools developed under this effort has enabled the co-design of and performance evaluation photonics-enabled OCM architectures on Exascale computing systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

WavePropaGator : interactive framework for X-ray free-electron laser optics design and simulations

This article describes the WavePropaGator (WPG) package, a new interactive software framework for coherent and partially coherent X-ray wavefront propagation simulations. The package has been developed at European XFEL for users at the existing and emerging free-electron laser (FEL) facilities, as well as at the third-generation synchrotron sources and future diffraction-limited storage rings. The WPG addresses the needs of beamline scientists and user groups to facilitate the design, optimization and improvement of X-ray optics to meet their experimental requirements. The package uses the Synchrotron Radiation Workshop (SRW) C/C++ library and its Python binding for numerical wavefront propagation simulations. The framework runs reliably under Linux, Microsoft Windows 7 and Apple Mac OS X and is distributed under an open-source license. The available tools allow for varying source parameters and optics layouts and visualizing the results interactively. The wavefront history structure can be used for tracking changes in every particular wavefront during propagation. The batch propagation mode enables processing of multiple wavefronts in workflow mode. The paper presents a general description of the package and gives some recent application examples, including modeling of full X-ray FEL beamlines and start-to-end simulation of experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Toward lower-diameter large-scale HPC and data center networks with co-packaged optics

We investigate the advantages of using co-packaged optics for building low-diameter, large-scale high-performance computing (HPC) and data center networks. The increased escape bandwidth offered by co-packaged optics can enable high-radix switch implementations of more than 150 switch ports, which can be combined with data rates of up to 400 Gb/s per port. From the network architecture perspective, the key benefits of using co-packaged optics in future fat-tree networks include (a) the ability to implement large-scale topologies of > <#comment/> 11 , 000 end points by eliminating the need for a third switching layer and (b) the ability to provide up to 4 × <#comment/> higher bisection bandwidth compared to existing solutions, reducing at the same time the number of required switch application-specific integrated circuits by > <#comment/> 80 % <#comment/> . From the network operation perspective, both reduced energy consumption and lower packet delays can be achieved since fewer hops are required; i.e., packets need to traverse fewer serializer/deserializer lanes and fewer switch buffers, which reduces the probability of contending with other packets and improves the tolerance of network congestion. The performance of the proposed architecture is evaluated via discrete-event simulations for a wide range of representative HPC synthetic-traffic cases that include both hotspot and non-hotspot scenarios. The simulation results suggest that co-packaged optics form a promising solution to keep up with bandwidth scaling in future networks, while the reduced number of switching layers can lead to significant mean packet delay improvements that start from 30% and reach up to 74% for high-load conditions.

Maniotis, Pavlos (ORCID:0000000244905253)↗

DOE OSTI2025

Improving the Capabilities and Computational Efficiency of the RTE+RRTMGP Radiation Code (Final Report)

This report details progress on the RTE+RRTMGP radiation codes made during the period of performance. RTE+RRTMGP is a set of codes for computing radiative fluxes in planetary atmospheres. RRTMGP uses a k-distribution to provide an optical description (absorption and possibly Rayleigh optical depth) of the gaseous atmosphere, along with the relevant source functions, on a pre-determined spectral grid given temperatures, pressures, and gas concentration. RTE computes fluxes given spectrally-resolved optical descriptions and source functions. Spectrally-resolved fluxes are summarized (“reduced”) via a user extensible class. The initial release of the code and the design choices are described in Pincus et al. 2019; the codes are available on Github. Although RRTMGP was based on current (at the time) empirical spectroscopic data, RTE and RRTMGP were developed in large part to modernize software practices. The design focused on flexibility broadly interpreted: by separating code from data and allowing data to drive computation; in coupling to the host model (e.g. the coupling of clouds to radiative fluxes is user-controlled); with respect to programming languages (computational tasks are accessed via widely-compatible C interfaces); and with respect to hardware (the codes run on a range of CPU and GPU architectures). The code also puts an emphasis on modularity and clarity. RTE+RRTMGP v1.0 was released in September 20219. This award supported the evolution of the RTE+RRTMGP code base to support greater flexibility, accuracy, and efficiency.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1988

A preliminary weather model for optical communications through the atmosphere

A preliminary weather model is presented for optical propagation through the atmosphere. It can be used to compute the attenuation loss due to the atmosphere for desired link availability statistics. The quantitative results that can be obtained from this model provide good estimates for the atmospheric link budget necessary for the design of an optical communication system. The result is extended to provide for the computation of joint attenuation probability for n sites with uncorrelated weather patterns.

Shaik, K. S.↗

NASA NTRS2000

Global to Microscale Evolution of the Pinatubo Volcanic Aerosol Derived from Diverse Measurements and Analyses

We assemble data on the Pinatubo aerosol from space, air, and ground measurements, develop a composite picture, and assess the consistency and uncertainties of measurement and retrieval techniques. Satellite infrared spectroscopy, particle morphology, and evaporation temperature measurements agree with theoretical calculations in showing a dominant composition of H2SO4-H20 mixture, with H2SO4 weight fraction of 65-80% for most stratospheric temperatures and humidities. Important exceptions are (1) volcanic ash, present at all heights initially and just above the tropopause until at least March 1992, and (2) much smaller H2SO4 fractions at the low temperatures of high-latitude winters and the tropical tropopause. Laboratory spectroscopy and calculations yield wavelength- and temperature-dependent refractive indices for the H2SO4-H20 droplets. These permit derivation of particle size information from measured optical depth spectra, for comparison to impactor and optical-counter measurements. All three techniques paint a generally consistent picture of the evolution of R(sub eff), the effective radius. In the first month after the eruption, although particle numbers increased greatly, R(sub eff) outside the tropical core was similar to preeruption values of approx. 0.1 to 0.2 microns, because numbers of both small (r < 0.2 microns) and large (r > 0.6 microns) particles increased. In the next 3-6 months, extracore R(sub eff) increased to approx. 0.5 microns, reflecting particle growth through condensation and coagulation. Most data show that R(sub eff) continued to increase for about 1 year after the eruption. R(sub eff) values up to 0.6 - 0.8 microns or more are consistent with 0.38 - 1 micron optical depth spectra in middle to late 1992 and even later. However, in this period, values from in situ measurements are somewhat less. The difference might reflect in situ undersampling of the very few largest particles, insensitivity of optical depth spectra to the smallest particles, or the inability of flat spectra to place an upper limit on particle size. Optical depth spectra extending to wavelengths lambda > 1 micron are required to better constrain R(sub eff), especially for R(sub eff) > 0.4 microns. Extinction spectra computed from in situ size distributions are consistent with optical depth measurements; both show initial spectra with lambda(sub max) <= 0.42 microns, thereafter increasing to 0.78 <= lambda(sub max) <= 1 micron. Not until 1993 do spectra begin to show a clear return to the preeruption signature of lambda(sub max) <= 0.42 microns. The twin signatures of large R(sub eff) (> 0.3 microns) and relatively flat extinction spectra (0.4 - 1 microns) are among the longest-lived indicators of Pinatubo volcanic influence. They persist for years after the peaks in number, mass, surface area, and optical depth at all wavelengths <= 1 microns. This coupled evolution in particle size distribution and optical depth spectra helps explain the relationship between global maps of 0.5- and 1.0-micron optical depth derived from the Advanced Very High Resolution Radiometer (AVHRR) and Stratospheric Aerosol and Gas Experiment (SAGE) satellite sensors. However, there are important differences between the AVHRR and SAGE midvisible optical thickness products. We discuss possible reasons for these differences and how they might be resolved.

Russell, P. B.↗

DOE OSTI2024

Characterizing Supernovae Neutrinos in MARLEY

This summer I worked on characterizing the uncertainties in neutrino-argon interactions due to the optical model potential. Functionally, this was a great deal of new experience coding in C++. I wrote a script using MARLEY(Gardiner 2019) to compute both the branching ratios and exclusive cross sections for a whole host of different decay processes from the unstable Potassium nucleus created by a v+Ar charged current interaction. These decays were computed through MARLEY, governed by a global parametrization of the Optical Model potential(Koning-Delaroche 2003). Helpfully, Pruitt+ 2023 provided public supplemental material outlining 400 separate "universes" for the optical model potential parameters. These "universes" represent uncertainties on the optical potential itself, and I wrote code to incorporate them into the MARLEY framework and quantify their impact on the predictions of neutrino-argon cross sections. This stands as the first computation of nuclear de-excitation systematic errors on cross sections in this energy band for v+Ar interactions, a critical step to understanding the science we can do with DUNE in the tens-of-MeV band.

Abu El-Haj, Luca↗

DOE OSTI2023

High-Temperature Air Stability of Electrodeposited Copper Cobalt Oxide and Copper Manganese Oxide Absorber Coatings for Concentrating Solar Power

The solar absorptance of a thermal receiver surface significantly affects the photothermal conversion efficiency of concentrating solar power (CSP) plants. The stability of solar receivers and coatings applied to improve solar absorptance at high temperatures is critical for efficient and long-term operation. This study analyzes the high-temperature air stability of multiscale fractal textured electrodeposited copper manganese oxide and copper cobalt oxide solar receiver coatings over a range of temperatures. The study also investigates the effect of high temperature on phase stability, chemical and morphological evolution, and the optical properties of the two solar absorber materials. A computational model is developed to determine the absorptance of the textured absorbers and is shown to match the experimental measurements closely over a range of heat treatment temperatures from 450 °C to 850 °C and durations up to 100 h. Degradation curves and coating stability maps are developed from the study. Copper manganese oxide and copper cobalt oxide coatings exhibit good thermal stability up to ~815 °C and 630 °C, respectively, with minimal changes in their optical and structural properties with thermal efficiency greater than 90%. Furthermore, the study offers valuable insights into the high-temperature annealing effects on the optical and structural properties of multiscale copper alloyed coatings fabricated by electrodeposition and presents a means of designing the optimal temperature range for maximizing absorber efficiency in practical applications.

14 SOLAR ENERGY↗

DOE OSTI2011

First-principles prediction of optical second-order harmonic generation in the endohedral N-C{sub 60} compound

Non-linear-optical properties in C{sub 60} have attracted enormous attention for over two decades. The endohedral complex N-C{sub 60}, with its remarkable thermal stability and spin-quartet ground state, is a candidate for future room-temperature quantum computing, but there has been no investigation of its non-linear-optical properties. Here, a first-principles calculation shows that N-C{sub 60} is a promising material for nanoscale and ultrafast modulations. Excitation by a pump laser pulse of the nitrogen-atom vibration inside the C{sub 60} cage transiently breaks inversion symmetry and can enable second-harmonic generation (SHG) from a probe pulse. Unlike the SHG observed in C{sub 60} thin films, this harmonic signal is switched on and off periodically every 345 fs. For an fcc crystal of N-C{sub 60}, the second-order susceptibility {chi}{sup (2)} is on the order of 10{sup -8} esu, similar to commercially used nonlinear materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1979

Digital system for dynamic turbine engine blade displacement measurements

An instrumentation concept for measuring blade tip displacements which employs optical probes and an array of micro-computers is presented. The system represents a hitherto unknown instrumentation capability for the acquisition and direct digitization of deflection data concurrently from all of the blade tips of an operational engine rotor undergoing flutter or forced vibration. System measurements are made using optical transducers which are fixed to the case. Measurements made in this way are the equivalent of those obtained by placing three surface-normal displacement transducers at three positions on each blade of an operational rotor.

Kiraly, L. J.↗

DOE OSTI2023

Computer-controlled finishing via dynamically constraint position-velocity-time scheduler

In a Computer Numerical Controlled (CNC) finishing process, the target material removal from an optical surface is guided by the convolution between the influence function of a machine tool and its dwell time at certain points over the surface. To reduce dynamics stressing and increase machining efficiency, the dwell time must be converted to varying velocities, which are the actual inputs to the machine tool controller. Conventionally, the conversion assumed constant acceleration and relied on linear motion interpolation, which caused discontinuities in velocities. This unsmooth motion affects the material removal distribution, and, thus, the accuracy of the finished surface shape. Many modern CNC machines support the smoother, cubic-polynomial interpolated Position-Velocity-Time (PVT) motion mode; however, the conventional scheduler may fail to provide suitable velocities for the PVT. Here in this study answers this challenge by proposing a novel PVT-based velocity scheduler that achieves smooth motion while considering CNC dynamic limits. Firstly, the principle of the PVT is explained, and the PVT-based velocity scheduler is formulated. Secondly, a quadratic programming is used to optimize the velocities by imposing the CNC dynamic constraints and the C 1 continuities (zeroth and first derivatives are continuous) simultaneously. Thirdly, the smoothness and accuracy of the scheduled velocities are studied on different kinds of tool paths via simulation. Finally, a sub-0.3 nm level surface finishing experiment using ion beam figuring is demonstrated to verify the feasibility of the proposed method. The PVT-based scheduler and simulator code is open-sourced.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Experimental verification of modified synthetic discriminant function filters for rotation invariance

Experimental results are presented which demonstrate that effective binary synthetic discriminant functions (SDFs) can be constructed if the binary nature of the filter modulation is included in SDF synthesis. It is also shown that the iterative procedure needed to produce the SDF is well performed on the optical correlator, as opposed to off-line computation. Binary SDF filters have been demonstrated which produce approximately equal correlation peaks over in-plane rotation ranges up to 75 deg and out-of-plane rotation ranges up to 60 deg. This technique, combined with the translational position invariance of optical filters, allows a single filter to track a Shuttle Orbiter as it moves along a curved path across the input field.

Reid, Max B.↗

DOE OSTI2014

From Ag{sub 2}Sb{sub 2}O{sub 6} to Cd{sub 2}Sb{sub 2}O{sub 7}: Investigations on an anion-deficient to ideal pyrochlore solid solution

A complete solid solution between the anion-deficient pyrochlore Ag{sub 2}Sb{sub 2}O{sub 6} and the ideal pyrochlore Cd{sub 2}Sb{sub 2}O{sub 7} has been synthesized through the standard solid state ceramic method. Each composition has been characterized by various different techniques, including powder X-ray diffraction, optical spectroscopy, electron paramagnetic resonance and {sup 121}Sb Mössbauer spectroscopy. Computational methods based on density functional theory complement this investigation. Photocatalytic activity has been studied, and transport properties have been measured on pellets densified by spark plasma sintering. The analysis of the data collected from these various techniques enables a comprehensive characterization of the complete solid solution and revealed an anomalous behavior in the Cd-rich end of the solid solution, which has been proposed to arise from a possible radical O{sup −} species in small concentrations. - Graphical abstract: A complete solid solution between the anion-deficient pyrochlore Ag{sub 2}Sb{sub 2}O{sub 6} and the ideal pyrochlore Cd{sub 2}Sb{sub 2}O{sub 7} has been synthesized and investigated through various techniques including X-ray diffraction, electron paramagnetic spectroscopy, and {sup 121}Sb-Mössbauer spectroscopy. Optical and electrical measurements have been performed, and computational methods have been applied to determine the density of states. Photocatalytic activity was monitored by the degradation of Methylene Blue, and upon cadmium substitution, the degradation amount decreased, which is attributed primarily to the changing optical and electrical properties of the solid solution. Display Omitted - Highlights: • A complete solid solution between Ag{sub 2}Sb{sub 2}O{sub 6} and Cd{sub 2}Sb{sub 2}O{sub 7} has been synthesized. • XRD reveals a relatively constant lattice parameter as the series progresses. • Optical and electrical properties have been measured for the solid solution. • Computational methods have been used to determine the density of states. • Photocatalytic degradation of Methylene Blue decreased upon cadmium substitution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

High-dimensional optical quantum logic in large operational spaces

The probabilistic nature of single-photon sources and photon–photon interactions encourages encoding as much quantum information as possible in every photon for the purpose of photonic quantum information processing. Here, by encoding high-dimensional units of information (qudits) in time and frequency degrees of freedom using on-chip sources, we report deterministic two-qudit gates in a single photon with fidelities exceeding 0.90 in the computational basis. Constructing a two-qudit modulo SUM gate, we generate and measure a single-photon state with nonseparability between time and frequency qudits. We then employ this SUM operation on two frequency-bin entangled photons—each carrying two 32-dimensional qudits—to realize a four-party high-dimensional Greenberger–Horne–Zeilinger state, occupying a Hilbert space equivalent to that of 20 qubits. Although high-dimensional coding alone is ultimately not scalable for universal quantum computing, our design shows the potential of deterministic optical quantum operations in large encoding spaces for practical and compact quantum information processing protocols.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1990

Subvisual Cirrus cloud properties derived from a FIRE IFO case study

From the central Wisconsin IFO field at Wausau, the Mobile Polarization Lidar and a surface radiation station from the Lamont-Doherty Geological Observatory observed two very tenuous cirrus clouds on 21 October 1986. The clouds were present just below the height of the tropopause, between -60 to -70 C. The first cloud was not detected visually, and is classified as subvisual cirrus. The second, a relatively narrow cloud band that was probably the remnants of an aircraft contrail, can be termed zenith-subvisual since, although it was invisible in the zenith direction, it could be discerned when viewed at lower elevation angles and also due to strong solar forward-scattering and corona effects. The observations provide an opportunity to assess the threshold cloud optical thickness associated with cirrus cloud visibility. Ruby lidar backscattered signals were converted to isotropic volume backscatter coefficients by applying the pure-molecular scattering assumption just below the cloud base. The backscattering coefficient due to the cloud is then obtained and expressed in relation to the molecular backscattering coefficient in terms of the scattering ratio R. The linear depolarization ratio for the cloud is computed after removing the essentially parallel-polarized scattering contribution from air molecules. The values are also applied to determine the cloud optical thickness through the use of backscatter-to-extinction ratio, and the concentration of cloud particles using the backscattering gain, and the effective diameter of the particles obtained from the analysis of solar corona photographs. The sizes of the particles generating the corona are related to the angular separations between the centers of the red bands and the sun, yielding diameters of approximately 25 microns. The direct and diffuse components of shortwave radiation fluxes, measured by full hemispheric pyranometers, were used to compute the nadir optical thickness of the total atmosphere.

Sassen, Kenneth↗

DOE OSTI2012

ORBIT AND STELLAR PROPERTIES OF THE YOUNG TRIPLE V807 Tau

We present new orbital measurements of the pre-main-sequence triple system, V807 Tau, using adaptive optics imaging at the Keck Observatory. We computed an orbit for the close pair, V807 Tau Ba-Bb, with a period of 12.312 {+-} 0.058 years and a semi-major axis of 38.59 {+-} 0.16 mas. By modeling the center of mass motion of the components in the close pair relative to the wide component, V807 Tau A, we measured a mass ratio of 0.843 {+-} 0.050 for Bb/Ba. Combined with the total mass from the relative orbit, we derived individual masses of M{sub Ba} = 0.564 {+-} 0.018 (d/140 pc){sup 3} M{sub Sun} and M{sub Bb} = 0.476 {+-} 0.017 (d/140 pc){sup 3} M{sub Sun} at an average distance of 140 pc to the Taurus star-forming region. We computed spectral energy distributions to determine the luminosities of the three components. We also measured their spectral types, effective temperatures, and rotational velocities based on spatially resolved spectra obtained at the Keck Observatory. If the rotational axes are aligned, then the projected rotational velocities imply that V807 Tau Ba and Bb are rotating much faster than V807 Tau A. The uncertainty in the stellar effective temperatures and distance to the system currently limit the comparison of our dynamical mass measurements with predictions based on evolutionary tracks for pre-main-sequence stars. We also report preliminary results from a program to map the 3.6 cm radio emission from V807 Tau using the Very Long Baseline Array. With continued monitoring, these observations will provide a precise parallax for placing the dynamical masses on an absolute scale.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Heralding efficiency and correlated-mode coupling of near-IR fiber-coupled photon pairs

We report on a systematic experimental study of heralding efficiency and generation rate of telecom-band infrared photon pairs generated by spontaneous parametric down-conversion and coupled to single mode optical fibers. We define the correlated-mode coupling efficiency--an inherent source efficiency--and explain its relation to heralding efficiency. For our experiment, we developed a reconfigurable computer controlled pump-beam and collection-mode optical apparatus which we used to measure the generation rate and correlated-mode coupling efficiency. The use of low-noise, high-efficiency superconducting-nanowire single-photon-detectors in this setup allowed us to explore focus configurations with low overall photon flux. The measured data agree well with theory and we demonstrated a correlated-mode coupling efficiency of 97%±2%, which is the highest efficiency yet achieved for this type of system. These results confirm theoretical treatments and demonstrate that very high overall heralding efficiencies can, in principle, be achieved in quantum optical systems. We expect that these results and techniques will be widely incorporated into future systems that require, or benefit from, a high heralding efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗