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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex

Using quantum algorithms to simulate complex physical processes and correlations in quantum matter has been a major direction of quantum computing research, towards the promise of a quantum advantage over classical approaches. In this work we develop a generalized quantum algorithm to simulate any dynamical process represented by either the operator sum representation or the Lindblad master equation. We then demonstrate the quantum algorithm by simulating the dynamics of the Fenna-Matthews-Olson (FMO) complex on the IBM QASM quantum simulator. This work represents a first demonstration of a quantum algorithm for open quantum dynamics with a moderately sophisticated dynamical process involving a realistic biological structure. We discuss the complexity of the quantum algorithm relative to the classical method for the same purpose, presenting a decisive query complexity advantage of the quantum approach based on the unique property of quantum measurement.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Comparing Calibration Algorithms for the Rapid Characterization of Pretreated Corn Stover Using Near-Infrared Spectroscopy

Rapid characterization of biomass composition is a key enabling technology for biorefineries—the ability to measure the chemical composition of biomass materials entering the biorefinery as well as the composition of key process intermediate streams would allow real-time process control and the development of robust models to predict process performance. The utility of near-infrared (NIR) spectroscopy for rapid characterization requires multivariate algorithms for building calibration models. The most prevalent algorithm used for building calibration models using NIR spectra is the linear modeling algorithm Partial Least Squares Regression (PLS). Nonlinear regression algorithms (which are typically more computationally intensive than linear modeling approaches) have gained popularity in recent years due to their ability to solve a wide variety of classification and regression problems and the dramatic increase in available computational resources. In this work, we demonstrate that a calibration model can predict the composition of corn stover process intermediate samples pretreated with three different treatments—hot water (HW), dilute acid (DA), and deacetylation followed by dilute acid (DDA). We quantitatively compare three different algorithms for building prediction models based on near-infrared spectroscopy—partial least squares (PLS), support vector machines (SVM), and random forests (RF). We demonstrate the utility of improving model performance by accounting for instrument performance variability using repeated measurements of standard materials (e.g., the “repeatability file” strategy) and investigate its performance with nonlinear regression techniques, and we discuss methods for quantifying the uncertainties of specific predictions among the three methods.

09 BIOMASS FUELS↗
DOE OSTI2021

Ocean Surface Flux Algorithm Effects on Earth System Model Energy and Water Cycles

Earth system models parameterize ocean surface fluxes of heat, moisture, and momentum with empirical bulk flux algorithms, which introduce biases and uncertainties into simulations. We investigate the atmosphere and ocean model sensitivity to algorithm choice in the Energy Exascale Earth System Model (E3SM). Flux differences between algorithms are larger in atmosphere simulations (where wind speeds can vary) than ocean simulations (where wind speeds are fixed by forcing data). Surface flux changes lead to global scale changes in the energy and water cycles, notably including ocean heat uptake and global mean precipitation rates. Compared to the control algorithm, both COARE and University of Arizona (UA) algorithms reduce global mean precipitation and top of atmosphere radiative biases. Further, UA may slightly reduce biases in ocean meridional heat transport. We speculate that changes seen here, especially in the ocean, could be even larger in coupled simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Occupancy-Based HVAC Control with Short-Term Occupancy Prediction Algorithms for Energy-Efficient Buildings

This study aims to develop a concrete occupancy prediction as well as an optimal occupancy-based control solution for improving the efficiency of Heating, Ventilation, and Air-Conditioning (HVAC) systems. Accurate occupancy prediction is a key enabler for demand-based HVAC control so as to ensure HVAC is not run needlessly when when a room/zone is unoccupied. In this paper, we propose simple yet effective algorithms to predict occupancy alongside an algorithm for automatically assigning temperature set-points. Utilizing past occupancy observations, we introduce three different techniques for occupancy prediction. Firstly, we propose an identification-based approach, which identifies the model via Expectation Maximization (EM) algorithm. Secondly, we study a novel finite state automata (FSA) which can be reconstructed by a general systems problem solver (GSPS). Thirdly, we introduce an alternative stochastic model based on uncertain basis functions. The results show that all the proposed occupancy prediction techniques could achieve around 70% accuracy. Then, we have proposed a scheme to adaptively adjust the temperature set-points according to a novel temperature set algorithm with customers’ different discomfort tolerance indexes. By cooperating with the temperature set algorithm, our occupancy-based HVAC control shows 20% energy saving while still maintaining building comfort requirements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Evaluation of two Vaisala RS92 radiosonde solar radiative dry bias correction algorithms

Solar heating of the relative humidity (RH) probe on Vaisala RS92 radiosondes results in a large dry bias in the upper troposphere. Two different algorithms (Miloshevich et al., 2009, MILO hereafter; and Wang et al., 2013, WANG hereafter) have been designed to account for this solar radiative dry bias (SRDB). These corrections are markedly different with MILO adding up to 40 % more moisture to the original radiosonde profile than WANG; however, the impact of the two algorithms varies with height. The accuracy of these two algorithms is evaluated using three different approaches: a comparison of precipitable water vapor (PWV), downwelling radiative closure with a surface-based microwave radiometer at a high-altitude site (5.3 km m.s.l.), and upwelling radiative closure with the space-based Atmospheric Infrared Sounder (AIRS). The PWV computed from the uncorrected and corrected RH data is compared against PWV retrieved from ground-based microwave radiometers at tropical, midlatitude, and arctic sites. Although MILO generally adds more moisture to the original radiosonde profile in the upper troposphere compared to WANG, both corrections yield similar changes to the PWV, and the corrected data agree well with the ground-based retrievals. The two closure activities – done for clear-sky scenes – use the radiative transfer models MonoRTM and LBLRTM to compute radiance from the radiosonde profiles to compare against spectral observations. Both WANG- and MILO-corrected RHs are statistically better than original RH in all cases except for the driest 30 % of cases in the downwelling experiment, where both algorithms add too much water vapor to the original profile. In the upwelling experiment, the RH correction applied by the WANG vs. MILO algorithm is statistically different above 10 km for the driest 30 % of cases and above 8 km for the moistest 30 % of cases, suggesting that the MILO correction performs better than the WANG in clear-sky scenes. Lastly, the cause of this statistical significance is likely explained by the fact the WANG correction also accounts for cloud cover – a condition not accounted for in the radiance closure experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Consistent satellite XCO 2 retrievals from SCIAMACHY and GOSAT using the BESD algorithm

Consistent and accurate long-term data sets of global atmospheric concentrations of carbon dioxide (CO 2 ) are required for carbon cycle and climate related research. However, global data sets based on satellite observations may suffer from inconsistencies originating from the use of products derived from different satellites as needed to cover a long enough time period. One reason for inconsistencies can be the use of different retrieval algorithms. We address this potential issue by applying the same algorithm, the Bremen Optimal Estimation DOAS (BESD) algorithm, to different satellite instruments, SCIAMACHY on-board ENVISAT (March 2002–April 2012) and TANSO-FTS on-board GOSAT (launched in January 2009), to retrieve XCO 2 , the column-averaged dry-air mole fraction of CO 2 . BESD has been initially developed for SCIAMACHY XCO 2 retrievals. Here, we present the first detailed assessment of the new GOSAT BESD XCO 2 product. GOSAT BESD XCO 2 is a product generated and delivered to the MACC project for assimilation into ECMWF's Integrated Forecasting System (IFS). We describe the modifications of the BESD algorithm needed in order to retrieve XCO 2 from GOSAT and present detailed comparisons with ground-based observations of XCO 2 from the Total Carbon Column Observing Network (TCCON). We discuss detailed comparison results between all three XCO 2 data sets (SCIAMACHY, GOSAT and TCCON). The comparison results demonstrate the good consistency between the SCIAMACHY and the GOSAT XCO 2 . For example, we found a mean difference for daily averages of −0.60 ± 1.56 ppm (mean difference ± standard deviation) for GOSAT-SCIAMACHY (linear correlation coefficient r = 0.82), −0.34 ± 1.37 ppm ( r = 0.86) for GOSAT-TCCON and 0.10 ± 1.79 ppm ( r = 0.75) for SCIAMACHY-TCCON. The remaining differences between GOSAT and SCIAMACHY are likely due to non-perfect collocation (±2 h, 10° × 10° around TCCON sites), i.e., the observed air masses are not exactly identical, but likely also due to a still non-perfect BESD retrieval algorithm, which will be continuously improved in the future. Our overarching goal is to generate a satellite-derived XCO 2 data set appropriate for climate and carbon cycle research covering the longest possible time period. We therefore also plan to extend the existing SCIAMACHY and GOSAT data set discussed here by using also data from other missions (e.g., OCO-2, GOSAT-2, CarbonSat) in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Capturing the interactions between ice sheets, sea level and the solid Earth on a range of timescales: a new “time window” algorithm

Retreat and advance of ice sheets perturb the gravitational field, solid surface and rotation of the Earth, leading to spatially variable sea-level changes over a range of timescales $\textit{O}$ (10 0–6 years), which in turn feed back onto ice-sheet dynamics. Coupled ice-sheet–sea-level models have been developed to capture the interactive processes between ice sheets, sea level and the solid Earth, but it is computationally challenging to capture short-term interactions $\textit{O}$ (10 0–2 years) precisely within longer $\textit{O}$ (10 3–6 years) simulations. The standard forward sea-level modelling algorithm assigns a uniform temporal resolution in the sea-level model, causing a quadratic increase in total CPU time with the total number of input ice history steps, which increases with either the length or temporal resolution of the simulation. In this study, we introduce a new “time window” algorithm for 1D pseudo-spectral sea-level models based on the normal mode method that enables users to define the temporal resolution at which the ice loading history is captured during different time intervals before the current simulation time. Utilizing the time window, we assign a fine temporal resolution $\textit{O}$ (10 0–2 years) for the period of ongoing and recent history of surface ice and ocean loading changes and a coarser temporal resolution $\textit{O}$ (10 3–6 years) for earlier periods in the simulation. This reduces the total CPU time and memory required per model time step while maintaining the precision of the model results. We explore the sensitivity of sea-level model results to the model temporal resolution and show how this sensitivity feeds back onto ice-sheet dynamics in coupled modelling. We apply the new algorithm to simulate sea-level changes in response to global ice-sheet evolution over two glacial cycles and the rapid collapse of marine sectors of the West Antarctic Ice Sheet in the coming centuries and provide appropriate time window profiles for each application. The time window algorithm reduces the total CPU time by ~ 50 % in each of these examples and changes the trend of the total CPU time increase from quadratic to linear. This improvement would increase with longer simulations than those considered here. Our algorithm also allows for coupling time intervals of annual temporal scale for coupled ice-sheet–sea-level modelling of regions such as West Antarctica that are characterized by rapid solid Earth response to ice changes due to the thin lithosphere and low mantle viscosities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Algebraic Algorithms for Betweenness and Percolation Centrality

Abstract In this paper, we explored different ways to write the algebraic version of betweenness centrality algorithm. Particularly, we focused on Brandes' algorithm. We aimed for algebraic betweenness centrality that can be parallelized easily. We proposed 3-tuple geodetic semiring as an extension to the usual geodetic semiring with 2-tuples. Using the 3-tuple geodetic semiring, Dijkstra's and Brandes' algorithm, we wrote more concise and general algebraic betweenness centrality (ABC) algorithm which is valid for weighted and directed graphs. We also proposed an alternative version of ABC using the usual geodetic semiring with 2-tuple where we used a simple way to construct shortest path tree after computing shortest path distances in the usual geodetic semiring. This allows us to avoid computational complexity of ABC implementation using 3-tuple geodetic semiring. We used numba to optimize and parallelize ABC. We evaluated the performance of ABC using 2-tuple geodetic semiring as compared to NetworkX, a common python package for graph algorithms. We did scalability experiments on parallel ABC and showed its total speedup. We also showed that with small modification, ABC can be adapted to algebraicly compute other centrality measures such as percolation centrality.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1972

Design of automata theory of cubical complexes with applications to diagnosis and algorithmic description

The following problems are considered: (1) methods for development of logic design together with algorithms, so that it is possible to compute a test for any failure in the logic design, if such a test exists, and developing algorithms and heuristics for the purpose of minimizing the computation for tests; and (2) a method of design of logic for ultra LSI (large scale integration). It was discovered that the so-called quantum calculus can be extended to render it possible: (1) to describe the functional behavior of a mechanism component by component, and (2) to compute tests for failures, in the mechanism, using the diagnosis algorithm. The development of an algorithm for the multioutput two-level minimization problem is presented and the program MIN 360 was written for this algorithm. The program has options of mode (exact minimum or various approximations), cost function, cost bound, etc., providing flexibility.

Roth, J. P.↗
NASA NTRS1975

Four-dimensional guidance algorithms for aircraft in an air traffic control environment

Theoretical development and computer implementation of three guidance algorithms are presented. From a small set of input parameters the algorithms generate the ground track, altitude profile, and speed profile required to implement an experimental 4-D guidance system. Given a sequence of waypoints that define a nominal flight path, the first algorithm generates a realistic, flyable ground track consisting of a sequence of straight line segments and circular arcs. Each circular turn is constrained by the minimum turning radius of the aircraft. The ground track and the specified waypoint altitudes are used as inputs to the second algorithm which generates the altitude profile. The altitude profile consists of piecewise constant flight path angle segments, each segment lying within specified upper and lower bounds. The third algorithm generates a feasible speed profile subject to constraints on the rate of change in speed, permissible speed ranges, and effects of wind. Flight path parameters are then combined into a chronological sequence to form the 4-D guidance vectors. These vectors can be used to drive the autopilot/autothrottle of the aircraft so that a 4-D flight path could be tracked completely automatically; or these vectors may be used to drive the flight director and other cockpit displays, thereby enabling the pilot to track a 4-D flight path manually.

Pecsvaradi, T.↗
NASA NTRS1976

An algorithm for propagating the square-root covariance matrix in triangular form

A method for propagating the square root of the state error covariance matrix in lower triangular form is described. The algorithm can be combined with any triangular square-root measurement update algorithm to obtain a triangular square-root sequential estimation algorithm. The triangular square-root algorithm compares favorably with the conventional sequential estimation algorithm with regard to computation time.

Tapley, B. D.↗
NASA NTRS1978

A multilevel system of algorithms for detecting and isolating signals in a background of noise

Signal information is processed with the help of algorithms, and then on the basis of such processing, a part of the information is subjected to further processing with the help of more precise algorithms. Such a system of algorithms is studied, a comparative evaluation of a series of lower level algorithms is given, and the corresponding algorithms of higher level are characterized.

Gurin, L. S.↗
NASA NTRS1978

A fast D.F.T. algorithm using complex integer transforms

Winograd (1976) has developed a new class of algorithms which depend heavily on the computation of a cyclic convolution for computing the conventional DFT (discrete Fourier transform); this new algorithm, for a few hundred transform points, requires substantially fewer multiplications than the conventional FFT algorithm. Reed and Truong have defined a special class of finite Fourier-like transforms over GF(q squared), where q = 2 to the p power minus 1 is a Mersenne prime for p = 2, 3, 5, 7, 13, 17, 19, 31, 61. In the present paper it is shown that Winograd's algorithm can be combined with the aforementioned Fourier-like transform to yield a new algorithm for computing the DFT. A fast method for accurately computing the DFT of a sequence of complex numbers of very long transform-lengths is thus obtained.

Reed, I. S.↗
NASA NTRS1978

Instrumental variables algorithm for modal parameter identification in flutter testing

The paper is concerned with the task of estimating modal parameters from system response measurement in aircraft flutter testing. A frequency-domain derivation of an instrumental-variables algorithm is presented for a linear time-invariant dynamic system of order n. Basically, this algorithm fits a set of poles and zeros to the measured transfer function. An illustrative example is provided regarding the application of the algorithm to aeroelasticity testing. It is shown that the algorithm can be implemented for on-line data reduction with a microcomputer-based analysis system. By using instrumental variables the sensitivity of the modal parameter estimates to noise in the system-response measurements is reduced greatly. The algorithm is expected to be a powerful and valuable tool for on-line estimation of modal parameters in flutter testing and should be useful in control system and structural dynamics tests.

Johnson, W.↗
NASA NTRS1979

A fast, conservative algorithm for solving the transonic full-potential equation

A fast, fully implicit approximate factorization (AF) algorithm designed to solve the conservative transonic full-potential equation in either two or three dimensions is described. The algorithm uses an upwind bias of the density coefficient for stability in supersonic regions. This provides an effective upwind difference of the streamwise terms for any orientation of the velocity vector (i.e., 'rotated differencing'), and thereby greatly enhances the reliability of the present algorithm. A numerical transformation is used to establish an arbitrary body-fitted finite-difference mesh. Computed results for both airfoils and simplified wings demonstrate substantial improvement in convergence speed for the new algorithm relative to standard successive-line overrelaxation algorithms.

Holst, T. L.↗
NASA NTRS1980

On the performance of explicit and implicit algorithms for transient thermal analysis

The status of an effort to increase the efficiency of calculating transient temperature fields in complex aerospace vehicle structures is described. The advantages and disadvantages of explicit and implicit algorithms are discussed. A promising set of implicit algorithms, known as the GEAR package is described. Four test problems, used for evaluating and comparing various algorithms, have been selected and finite element models of the configurations are discribed. These problems include a space shuttle frame component, an insulated cylinder, a metallic panel for a thermal protection system and a model of the space shuttle orbiter wing. Calculations were carried out using the SPAR finite element program, the MITAS lumped parameter program and a special purpose finite element program incorporating the GEAR algorithms. Results generally indicate a preference for implicit over explicit algorithms for solution of transient structural heat transfer problems when the governing equations are stiff. Careful attention to modeling detail such as avoiding thin or short high-conducting elements can sometimes reduce the stiffness to the extent that explicit methods become advantageous.

Adelman, H. M.↗
NASA NTRS1981

Scaled Runge-Kutta algorithms for handling dense output

Low order Runge-Kutta algorithms are developed which determine the solution of a system of ordinary differential equations at any point within a given integration step, as well as at the end of each step. The scaled Runge-Kutta methods are designed to be used with existing Runge-Kutta formulas, using the derivative evaluations of these defining algorithms as the core of the system. For a slight increase in computing time, the solution may be generated within the integration step, improving the efficiency of the Runge-Kutta algorithms, since the step length need no longer be severely reduced to coincide with the desired output point. Scaled Runge-Kutta algorithms are presented for orders 3 through 5, along with accuracy comparisons between the defining algorithms and their scaled versions for a test problem.

Horn, M. K.↗
NASA NTRS1981

A diagonal form of an implicit approximate-factorization algorithm

A modification of an implicit approximate-factorization finite-difference algorithm applied to partial differential equations is presented. This algorithm is applied to the two- and three-dimensional Euler equations in general curvilinear coordinates. The modification transforms the coupled system of equations into an uncoupled diagonal form that requires less computational work. For steady-state applications, the resulting diagonal algorithm retains the stability and accuracy characteristics of the original algorithm. The diagonal algorithm reduces the storage requirement of the implicit solution process and therefore has an important effect on the application of implicit finite-difference schemes to vector processors. Results are presented for realistic two-dimensional transonic flow fields about airfoils. Computation costs are reduced to 24-34%.

Pulliam, T. H.↗