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At least 505 records · Page 28

RandONets: Shallow networks with random projections for learning linear and nonlinear operators

Deep neural networks have been extensively used for the solution of both the forward and the inverse problem for dynamical systems. However, their implementation necessitates optimizing a high-dimensional space of parameters and hyperparameters. This fact, along with the requirement of substantial computational resources, pose a barrier to achieving high numerical accuracy, but also interpretability. Here, to address the above challenges, we present Random Projection-based Operator Networks (RandONets): shallow networks with random projections and tailor-made numerical analysis methods that learn accurately and fast linear and nonlinear operators. Building on previous works, we prove that RandOnets are universal approximators of linear and nonlinear operators. Due to their simplicity, RandONets provide a one-step transformation of the input space, facilitating interpretability. For the evaluation of their performance, we focus on operators of PDEs. We show, that RandONets outperform by several orders of magnitude, both in terms of numerical approximation accuracy and computational cost, the “vanilla” DeepONets. Hence, we believe that our method will trigger further developments in the field of scientific machine learning, for the development of new ‘’light”schemes that will provide high accuracy while reducing dramatically the computational cost. A MATLAB toolbox for RandONets, including demos, is available on GitHub at https://github.com/GianlucaFabiani/RandONets.

Interpretable machine learning↗

Operando X-ray Diffraction Studies of the Mg-Ion Migration Mechanisms in Spinel Cathodes for Rechargeable Mg-Ion Batteries

A promising high-voltage spinel oxide cathode material MgCrMnO 4 with 18% Mg/Mn inversion was synthesized successfully. A new custom operando battery device was designed to study the cation migration mechanisms of the MgCrMnO 4 cathode using 0.1 M Mg(TPFA) 2 electrolyte dissolved in triglyme and activated carbon as the anode. For the first time in multivalent batteries, high-quality operando diffraction data enabled the accurate quantification of cation contents in the host structure. Besides the exceptional reversibility of 12% Mg 2+ insertion in Mg 1- x CrMnO 4 ( x ≤ 1), a partially reversible insertion of excess Mg 2+ during overdischarging was also observed. Moreover, the insertion/extraction reaction was experimentally shown to be accompanied by a series of cation redistributions in the spinel framework, which were further supported by density functional theory calculations. Furthermore, the inverted Mn is believed to be directly involved in the cation migrations, which would cause voltage hysteresis and irreversible structural evolution after overdischarging. Tuning the Mg/Mn inversion rate could provide a direct path to further optimize spinel oxide cathodes for Mg-ion batteries, and more generally, the operando techniques developed in this work should play a key role in understanding the complex mechanisms involved in multivalent ion insertion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics

Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO 3 and PbTiO 3 exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics–double perovskite oxides A 2 VFeO 6 (A = Ba, Pb, etc). While neither perovskite AVO 3 nor AFeO 3 is ferroelectric, in the double perovskite A 2 VFeO 6 a ‘complete’ charge transfer from V to Fe leads to a non-bulk-like charge configuration–an empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of ferroelectric ATiO 3 . Different from nonmagnetic ATiO 3 , the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are paramagnetic Mott insulators. Most importantly, the V d 0 state significantly reduces the band gap of A 2 VFeO 6 , making it smaller than that of ATiO 3 and BiFeO 3 and rendering the new multiferroics a promising candidate to induce bulk photovoltaic effects.

36 MATERIALS SCIENCE↗

A new magnesium sheet alloy with high tensile properties and room-temperature formability

Lightweight sheet alloys with superior mechanical performance such as high strength, ductility and formability at room temperature (RT) are desirable for high volume automotive applications. However, ductility or formability of metallic alloys at RT are generally inversely related to strength, thereby making it difficult to optimize all three simultaneously. Here we design a new magnesium sheet alloy-ZAXME11100 (Mg-1.0Zn-1.0Al-0.5Ca-0.4Mn-0.2Ce, wt. pct.) via CALPHAD (CALculation of PHAse Diagram) modeling and experimental validation. This new sheet alloy offers an excellent RT formability with a high Index Erichsen (I.E.) value of 7.8 mm in a solution-treated condition (T4), due to its weak and split basal texture and fine grain structure. The new ZAXME 11100 alloy also shows a rapid age-hardening response during post-forming artificial aging treatment at 210 °C for 1hour (T6), resulting in a significant increase of yield strength from 159 MPa (T4) to 270 MPa (T6). The excellent combination of T4 ductility (31%), T4 formability (7.8 mm) and T6 yield strength (270 MPa) in this new magnesium alloy is comparable to that of common 6xxx series aluminum sheet alloys. Thus, this new magnesium sheet alloy is highly attractive for sheet applications in automotive and other industries.

36 MATERIALS SCIENCE↗

The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples.

97 MATHEMATICS AND COMPUTING↗

Möbius domain-wall fermions on gradient-flowed dynamical HISQ ensembles

We report on salient features of a mixed lattice QCD action using valence Möbius domain-wall fermions solved on the dynamical 𝑁 𝑓 = 2 + 1 + 1 highly improved staggered quark sea-quark ensembles generated by the MILC Collaboration. The approximate chiral symmetry properties of the valence fermions are shown to be significantly improved by utilizing the gradient-flow scheme to first smear the highly improved staggered quark configurations. The greater numerical cost of the Möbius domain-wall inversions is mitigated by the highly efficient QUDA library optimized for NVIDIA GPU accelerated compute nodes. We have created an interface to this optimized QUDA solver in Chroma. We provide tuned parameters of the action and performance of QUDA using ensembles with the lattice spacings 𝑎 ≃ {0.15,0.12,0.09} fm and pion masses 𝑚 𝜋 ≃ {310,220,130} MeV. We have additionally generated two new ensembles with 𝑎 ∼ 0.12 fm and 𝑚 𝜋 ∼ {400,350} MeV. Furthermore, with a fixed flow time of 𝑡 𝑔⁡𝑓 =1 in lattice units, the residual chiral symmetry breaking of the valence fermions is kept below 10% of the light quark mass on all ensembles, 𝑚 res ≲ 0.1 × 𝑚 𝑙 , with moderate values of the fifth dimension 𝐿 5 and a domain-wall height 𝑀 5 ≤ 1.3. As a benchmark calculation, we perform a continuum, infinite volume, physical pion and kaon mass extrapolation of 𝐹 𝐾 ±⁡ /𝐹 𝜋 ± and demonstrate our results are independent of flow time and consistent with the FLAG determination of this quantity at the level of less than one standard deviation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Development of Cloud and Precipitation Property Retrieval Algorithms and Measurement Simulators from ASR Data

What has made the ASR program unique is the amount of information that is available. The suite of recently deployed instruments significantly expands the scope of the program (Mather and Voyles, 2013). The breadth of this information allows us to pose sophisticated process-level questions. Our ASR project, now entering its third year, has been about developing algorithms that use this information in ways that fully exploit the new capacity of the ARM data streams. Using optimal estimation (OE) and Markov Chain Monte Carlo (MCMC) inversion techniques, we have developed methodologies that allow us to use multiple radar frequency Doppler spectra along with lidar and passive constraints where data streams can be added or subtracted efficiently and algorithms can be reformulated for various combinations of hydrometeors by exchanging sets of empirical coefficients. These methodologies have been applied to boundary layer clouds, mixed phase snow cloud systems, and cirrus.

54 ENVIRONMENTAL SCIENCES↗

Final Project Report: Imaging Fault Zones Using a Novel Elastic Reverse-Time Migration Imaging Technique

Imaging fault zones and fractures is crucial for geothermal operators, providing important information for reservoir evaluation and management strategies. However, there are no existing techniques available for directly and clearly imaging fault zones, particularly for steeply dipping faults and fracture zones. In this project, we developed novel acoustic- and elastic-waveform inversion methods for high-resolution velocity model building. In addition, we developed acoustic and elastic reverse-time migration methods for high-resolution subsurface imaging of complex subsurface structures and steeply-dipping fault/fracture zones. We first evaluated and verified the improved capabilities of our newly developed seismic inversion and migration imaging methods using synthetic seismic data. Our numerical tests verified that our new methods directly image subsurface fracture/fault zones using surface seismic reflection data. We then applied our novel seismic inversion and migration imaging methods to a field 3D surface seismic dataset acquired at the Soda Lake geothermal field using Vibroseis sources. Our migration images of the Soda Lake geothermal field obtained using our seismic inversion and migration imaging algorithms revealed several possible fault/fracture zones. AltaRock Energy, Inc. is working with Cyrq Energy, Inc. to refine the geologic interpretation at the Soda Lake geothermal field. Trenton Cladouhos, Senior Vice President R&D of AltaRock, was very interested in our imaging results of 3D surface seismic data from the Soda Lake geothermal field. He planed to perform detailed interpretation of our images in collaboration with James Faulds and Holly McLachlan of University of Nevada at Reno. Using our high-resolution seismic inversion and migration imaging results can help determine the optimal locations to drill wells for geothermal energy production and reduce the risk of geothermal exploration.

47 OTHER INSTRUMENTATION↗

Deriving cloud droplet number concentration from surface-based remote sensors with an emphasis on lidar measurements

Abstract. Given the importance of constraining cloud droplet number concentrations (Nd) in low-level clouds, we explore two methods for retrieving Nd from surface-based remote sensing that emphasize the information content in lidar measurements. Because Nd is the zeroth moment of the droplet size distribution (DSD), and all remote sensing approaches respond to DSD moments that are at least 2 orders of magnitude greater than the zeroth moment, deriving Nd from remote sensing measurements has significant uncertainty. At minimum, such algorithms require the extrapolation of information from two other measurements that respond to different moments of the DSD. Lidar, for instance, is sensitive to the second moment (cross-sectional area) of the DSD, while other measures from microwave sensors respond to higher-order moments. We develop methods using a simple lidar forward model that demonstrates that the depth to the maximum in lidar-attenuated backscatter (Rmax⁡) is strongly sensitive to Nd when some measure of the liquid water content vertical profile is given or assumed. Knowledge of Rmax⁡ to within 5 m can constrain Nd to within several tens of percent. However, operational lidar networks provide vertical resolutions of > 15 m, making a direct calculation of Nd from Rmax⁡ very uncertain. Therefore, we develop a Bayesian optimal estimation algorithm that brings additional information to the inversion such as lidar-derived extinction and radar reflectivity near the cloud top. This statistical approach provides reasonable characterizations of Nd and effective radius (re) to within approximately a factor of 2 and 30 %, respectively. By comparing surface-derived cloud properties with MODIS satellite and aircraft data collected during the MARCUS and CAPRICORN II campaigns, we demonstrate the utility of the methodology.

54 ENVIRONMENTAL SCIENCES↗

High lift selected concepts

The benefits to high lift system maximum life and, alternatively, to high lift system complexity, of applying analytic design and analysis techniques to the design of high lift sections for flight conditions were determined and two high lift sections were designed to flight conditions. The influence of the high lift section on the sizing and economics of a specific energy efficient transport (EET) was clarified using a computerized sizing technique and an existing advanced airplane design data base. The impact of the best design resulting from the design applications studies on EET sizing and economics were evaluated. Flap technology trade studies, climb and descent studies, and augmented stability studies are included along with a description of the baseline high lift system geometry, a calculation of lift and pitching moment when separation is present, and an inverse boundary layer technique for pressure distribution synthesis and optimization.

Henderson, M. L.↗

A numerical treatment of geodynamic viscous flow problems involving the advection of material interfaces

Effective numerical treatment of multicomponent viscous flow problems involving the advection of sharp interfaces between materials of differing physical properties requires correction techniques to prevent spurious diffusion and dispersion. We develop a particular algorithm, based on modern shock-capture techniques, employing a two-step nonlinear method. The first step involves the global application of a high-order upwind scheme to a hyperbolic advection equation used to model the distribution of distinct material components in a flow field. The second step is corrective and involves the application of a global filter designed to remove dispersion errors that result from the advection of discontinuities (e.g., material interfaces) by high-order, minimally dissipative schemes. The filter introduces no additional diffusion error. Nonuniform viscosity across a material interface is allowed for by the implementation of a compositionally weighted-inverse interface viscosity scheme. The combined method approaches the optimal accuracy of modern shock-capture techniques with a minimal increase in computational time and memory. A key advantage of this method is its simplicity to incorporate into preexisting codes be they finite difference, element, or volume of two or three dimensions.

Lenardic, A.↗

Using parallel banded linear system solvers in generalized eigenvalue problems

Subspace iteration is a reliable and cost effective method for solving positive definite banded symmetric generalized eigenproblems, especially in the case of large scale problems. This paper discusses an algorithm that makes use of two parallel banded solvers in subspace iteration. A shift is introduced to decompose the banded linear systems into relatively independent subsystems and to accelerate the iterations. With this shift, an eigenproblem is mapped efficiently into the memories of a multiprocessor and a high speed-up is obtained for parallel implementations. An optimal shift is a shift that balances total computation and communication costs. Under certain conditions, we show how to estimate an optimal shift analytically using the decay rate for the inverse of a banded matrix, and how to improve this estimate. Computational results on iPSC/2 and iPSC/860 multiprocessors are presented.

Zhang, Hong↗

Using parallel banded linear system solvers in generalized eigenvalue problems

Subspace iteration is a reliable and cost effective method for solving positive definite banded symmetric generalized eigenproblems, especially in the case of large scale problems. This paper discusses an algorithm that makes use of two parallel banded solvers in subspace iteration. A shift is introduced to decompose the banded linear systems into relatively independent subsystems and to accelerate the iterations. With this shift, an eigenproblem is mapped efficiently into the memories of a multiprocessor and a high speedup is obtained for parallel implementations. An optimal shift is a shift that balances total computation and communication costs. Under certain conditions, we show how to estimate an optimal shift analytically using the decay rate for the inverse of a banded matrix, and how to improve this estimate. Computational results on iPSC/2 and iPSC/860 multiprocessors are presented.

DISTRIBUTED MEMORY MULTIPROCES↗

Retrieval of Aerosol Microphysical Properties from AERONET Photo-Polarimetric Measurements. 2: A New Research Algorithm and Case Demonstration

A new research algorithm is presented here as the second part of a two-part study to retrieve aerosol microphysical properties from the multispectral and multiangular photopolarimetric measurements taken by Aerosol Robotic Network's (AERONET's) new-generation Sun photometer. The algorithm uses an advanced UNified and Linearized Vector Radiative Transfer Model and incorporates a statistical optimization approach.While the new algorithmhas heritage from AERONET operational inversion algorithm in constraining a priori and retrieval smoothness, it has two new features. First, the new algorithmretrieves the effective radius, effective variance, and total volume of aerosols associated with a continuous bimodal particle size distribution (PSD) function, while the AERONET operational algorithm retrieves aerosol volume over 22 size bins. Second, our algorithm retrieves complex refractive indices for both fine and coarsemodes,while the AERONET operational algorithm assumes a size-independent aerosol refractive index. Mode-resolved refractive indices can improve the estimate of the single-scattering albedo (SSA) for each aerosol mode and thus facilitate the validation of satellite products and chemistry transport models. We applied the algorithm to a suite of real cases over Beijing_RADI site and found that our retrievals are overall consistent with AERONET operational inversions but can offer mode-resolved refractive index and SSA with acceptable accuracy for the aerosol composed by spherical particles. Along with the retrieval using both radiance and polarization, we also performed radiance-only retrieval to demonstrate the improvements by adding polarization in the inversion. Contrast analysis indicates that with polarization, retrieval error can be reduced by over 50% in PSD parameters, 10-30% in the refractive index, and 10-40% in SSA, which is consistent with theoretical analysis presented in the companion paper of this two-part study.

aerosol retrieval algorithm↗

Solving the Optimal Trading Trajectory Problem Using a Quantum Annealer

We solve a multi-period portfolio optimization problem using D-Wave Systems' quantum annealer. We derive a formulation of the problem, discuss several possible integer encoding schemes, and present numerical examples that show high success rates. The formulation incorporates transaction costs (including permanent and temporary market impact), and, significantly, the solution does not require the inversion of a covariance matrix. The discrete multi-period portfolio optimization problem we solve is significantly harder than the continuous variable problem. We present insight into how results may be improved using suitable software enhancements and why current quantum annealing technology limits the size of problem that can be successfully solved today. Here, the formulation presented is specifically designed to be scalable, with the expectation that as quantum annealing technology improves, larger problems will be solvable using the same techniques.

97 MATHEMATICS AND COMPUTING↗

Optimal Output Trajectory Redesign for Invertible Systems

Given a desired output trajectory, inversion-based techniques find input-state trajectories required to exactly track the output. These inversion-based techniques have been successfully applied to the endpoint tracking control of multi-joint flexible manipulators and to aircraft control. The specified output trajectory uniquely determines the required input and state trajectories that are found through inversion. These input-state trajectories exactly track the desired output; however, they might not meet acceptable performance requirements. For example, during slewing maneuvers of flexible structures, the structural deformations, which depend on the required state trajectories, may be unacceptably large. Further, the required inputs might cause actuator saturation during an exact tracking maneuver for example, in the flight control of conventional takeoff and landing aircraft. In such situations, a compromise is desired between the tracking requirement and other goals such as reduction of internal vibrations and prevention of actuator saturation; the desired output trajectory needs to be redesigned.

Devasia, Santosh↗

A Singular Value Decomposition Framework for Retrievals with Vertical Distribution Information from Greenhouse Gas Column Absorption Spectroscopy Measurements

We review the singular value decomposition (SVD) framework and use it for quantifying and discerning vertical information in greenhouse gas retrievals from column integrated absorption measurements. While the commonly used traditional Bayesian optimal estimation (OE) assumes a prior distribution in order to regularize the inversion problem, the SVD approach identifies principal components that can be retrieved from the measurement without explicitly specifying a prior mean and prior covariance matrix. We review the SVD method, explicitly recognize the use of an uninformative prior and show it to incur no bias from the choice of the prior. We also make the connection between the SVD method and the pseudo-inverse, which makes it more intuitive and easy to understand. We illustrate the use of the SVD method on an integrated path differential absorption CO2 lidar measurement model and verify our derivations and bias-free properties versus optimal estimation using numerical simulations. In contrast, traditional OE retrievals exhibit bias when the prior mean used in the retrieval differs from the true mean. Hence, the SVD method is particularly useful for situations in which knowledge of the prior mean and prior covariance of the true state (e.g., greenhouse gas profiles) is inadequate.

Ramanathan, Anand K.↗

Turbomachinery Airfoil Design Optimization Using Differential Evolution

An aerodynamic design optimization procedure that is based on a evolutionary algorithm known at Differential Evolution is described. Differential Evolution is a simple, fast, and robust evolutionary strategy that has been proven effective in determining the global optimum for several difficult optimization problems, including highly nonlinear systems with discontinuities and multiple local optima. The method is combined with a Navier-Stokes solver that evaluates the various intermediate designs and provides inputs to the optimization procedure. An efficient constraint handling mechanism is also incorporated. Results are presented for the inverse design of a turbine airfoil from a modern jet engine. The capability of the method to search large design spaces and obtain the optimal airfoils in an automatic fashion is demonstrated. Substantial reductions in the overall computing time requirements are achieved by using the algorithm in conjunction with neural networks.

Madavan, Nateri K.↗