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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Gender-related Changes in Dorsal Hand and Foot Vein Function Following 60 Days of Head Down Bed Rest

It is well known that female astronauts are more likely to experience post-flight orthostatic hypotension and presyncope compared to male astronauts. It has been suggested that the disproportionally higher incidence of presyncope (83% of female vs. 20% male crewmembers) may be due to sex-related differences in vascular function between the upper and lower limbs. However, much of this evidence is specific to changes in resistance vessels. Given that more than 70% of the circulating blood volume resides in compliance vessels, it is conceivable that even small changes in venous function may contribute to post-flight orthostatic hypotension. In spite of this, little is currently known regarding the influence of microgravity exposure on venous function between males and females. PURPOSE: To determine the influence of 60 days of HDBR on dorsal foot and hand vein function between healthy males (M) and females (F). METHODS: Using 2-D ultrasound, dorsal hand and foot vein diameter responses to intravenous infusions phenylephrine (PE), acetylcholine (ACh), and nitroglycerine (NTG) were determined in 26 adults; 10 females (age:37 +/- 2 yr ) and 16 males (age:34 +/- 2 yr ). Changes in venous function were calculated as the difference between diameter at baseline and following each venoactive drug. Differences in venous function between limb and sexes across HDBR were determined using mixed-effects linear regression. RESULTS: In response to 60 days of HDBR, the change in venousconstrictor response to PE in the dorsal hand veins was not significantly different between M and F. Interestingly, the change in constrictor response in the dorsal foot veins (compared to pre HDBR) was approximately 30% greater in the F, whereas the constrictor response was approximately 45% less in the M (p=0.026). HDBR had no influence on the change in dilator response to ACh, or NTG between M and F and between vascular beds. CONCLUSION: These results demonstrate that 60 days of HDBR contributes to sex-related differences in venous function. Importantly, the changes are specific to dorsal foot veins and do not appear to be related to changes in endothelial or smooth muscle function. Previous data from our laboratory indicate that females have an impaired sympathetic response following HDBR. However, the results from the current investigation imply that F maintain the ability to respond to sympathetic stimulation but may not be able to adequately activate a proper response following HDBR.

Westby, Christian M.↗
NASA NTRS2010

Functional Risk Modeling for Lunar Surface Systems

We introduce an approach to risk modeling that we call functional modeling , which we have developed to estimate the capabilities of a lunar base. The functional model tracks the availability of functions provided by systems, in addition to the operational state of those systems constituent strings. By tracking functions, we are able to identify cases where identical functions are provided by elements (rovers, habitats, etc.) that are connected together on the lunar surface. We credit functional diversity in those cases, and in doing so compute more realistic estimates of operational mode availabilities. The functional modeling approach yields more realistic estimates of the availability of the various operational modes provided to astronauts by the ensemble of surface elements included in a lunar base architecture. By tracking functional availability the effects of diverse backup, which often exists when two or more independent elements are connected together, is properly accounted for.

Thomson, Fraser↗
NASA NTRS2002

Effect of Sustained Human Centrifugation on Autonomic Cardiovascular and Vestibular Function

Repeated exposure to +Gz enhances human baroreflex responsiveness and improves tolerance to cardiovascular stress. However, both sustained exposure to +Gx and changes in otolith function resulting from the gravitational changes of space flight and parabolic flight may adversely affect autonomic cardiovascular function and orthostatic tolerance. HYPOTHESES: Baroreflex function and orthostatic tolerance are acutely improved by a single sustained (30 min) exposure to +3Gz but not +3Gx. Moreover, after 30 min of +3Gx, any changes that occur in autonomic cardiovascular function will relate commensurately to changes in otolith function. METHODS: Twenty-two healthy human subjects were first exposed to 5 min of +3 Gz centrifugation and then subsequently up to a total of30 min of either +3Gz (n = 15) or +3Gx (n = 7) centrifugation. Tests of autonomic cardiovascular function both before and after both types of centrifugation included: (a) power spectral determinations of beat-to-beat R-R intervals and arterial pressures; (b) carotid-cardiac baroreflex tests; ( c) Valsalva tests; and (d) 30-min head-up tilt (HUT) tests. Otolith function was assessed during centrifugation by the linear vestibulo-ocular reflex and both before and after centrifugation by measurements of ocular counter-rolling and dynamic posturography. RESULTS: All four +3Gz subjects who were intolerant to HUT before centrifugation became tolerant to HUT after centrifugation. The operational point of the carotid-cardiac baroreflex and the Valsalva-related baroreflex were also enhanced in the +3Gz group but not in the +3Gx group. No significant vestibular-autonomic relationships were detected, other than a significant vestibular-cerebrovascular interaction reported previously. CONCLUSIONS: A single, sustained exposure to +3 Gz centrifugation acutely improves baroreflex function and orthostatic tolerance whereas a similar exposure to +3 Gx centrifugation appears to have less effect.

Schlegel, Todd T.↗
NASA NTRS2011

Origins of Protein Functions in Cells

In modern organisms proteins perform a majority of cellular functions, such as chemical catalysis, energy transduction and transport of material across cell walls. Although great strides have been made towards understanding protein evolution, a meaningful extrapolation from contemporary proteins to their earliest ancestors is virtually impossible. In an alternative approach, the origin of water-soluble proteins was probed through the synthesis and in vitro evolution of very large libraries of random amino acid sequences. In combination with computer modeling and simulations, these experiments allow us to address a number of fundamental questions about the origins of proteins. Can functionality emerge from random sequences of proteins? How did the initial repertoire of functional proteins diversify to facilitate new functions? Did this diversification proceed primarily through drawing novel functionalities from random sequences or through evolution of already existing proto-enzymes? Did protein evolution start from a pool of proteins defined by a frozen accident and other collections of proteins could start a different evolutionary pathway? Although we do not have definitive answers to these questions yet, important clues have been uncovered. In one example (Keefe and Szostak, 2001), novel ATP binding proteins were identified that appear to be unrelated in both sequence and structure to any known ATP binding proteins. One of these proteins was subsequently redesigned computationally to bind GTP through introducing several mutations that introduce targeted structural changes to the protein, improve its binding to guanine and prevent water from accessing the active center. This study facilitates further investigations of individual evolutionary steps that lead to a change of function in primordial proteins. In a second study (Seelig and Szostak, 2007), novel enzymes were generated that can join two pieces of RNA in a reaction for which no natural enzymes are known. Recently it was found that, as in the previous case, the proteins have a structure unknown among modern enzymes. In this case, in vitro evolution started from a small, non-enzymatic protein. A similar selection process initiated from a library of random polypeptides is in progress. These results not only allow for estimating the occurrence of function in random protein assemblies but also provide evidence for the possibility of alternative protein worlds. Extant proteins might simply represent a frozen accident in the world of possible proteins. Alternative collections of proteins, even with similar functions, could originate alternative evolutionary paths.

Seelig, Burchard↗
NASA NTRS2011

Finding Every Root of a Broad Class of Real, Continuous Functions in a Given Interval

One of the most pervasive needs within the Deep Space Network (DSN) Metric Prediction Generator (MPG) view period event generation is that of finding solutions to given occurrence conditions. While the general form of an equation expresses equivalence between its left-hand and right-hand expressions, the traditional treatment of the subject subtracts the two sides, leaving an expression of the form Integral of(x) = 0. Values of the independent variable x satisfying this condition are roots, or solutions. Generally speaking, there may be no solutions, a unique solution, multiple solutions, or a continuum of solutions to a given equation. In particular, all view period events are modeled as zero crossings of various metrics; for example, the time at which the elevation of a spacecraft reaches its maximum value, as viewed from a Deep Space Station (DSS), is found by locating that point at which the derivative of the elevation function becomes zero. Moreover, each event type may have several occurrences within a given time interval of interest. For example, a spacecraft in a low Moon orbit will experience several possible occultations per day, each of which must be located in time. The MPG is charged with finding all specified event occurrences that take place within a given time interval (or pass ), without any special clues from operators as to when they may occur, for the entire spectrum of missions undertaken by the DSN. For each event type, the event metric function is a known form that can be computed for any instant within the interval. A method has been created for a mathematical root finder to be capable of finding all roots of an arbitrary continuous function, within a given interval, to be subject to very lenient, parameterized assumptions. One assumption is that adjacent roots are separated at least by a given amount, xGuard. Any point whose function value is less than ef in magnitude is considered to be a root, and the function values at distances xGuard away from a root are larger than ef, unless there is another root located in this vicinity. A root is considered found if, during iteration, two root candidates differ by less than a pre-specified ex, and the optimum cubic polynomial matching the function at the end and at two interval points (that is within a relative error fraction L at its midpoint) is reliable in indicating whether the function has extrema within the interval. The robustness of this method depends solely on choosing these four parameters that control the search. The roots of discontinuous functions were also found, but at degraded performance.

Tausworthe, Robert C.↗
NASA NTRS2014

Body Unloading Associated with Space Flight and Bed-rest Impacts Functional Performance

The goal of the Functional Task Test study is to determine the effects of space flight on functional tests that are representative of high priority exploration mission tasks and to identify the key underlying physiological factors that contribute to decrements in performance. Ultimately this information will be used to assess performance risks and inform the design of countermeasures for exploration class missions. We are currently conducting studies on both ISS crewmembers and on subjects experiencing 70 days of 6 degrees head-down bed-rest as an analog for space flight. Bed-rest provides the opportunity for us to investigate the role of prolonged axial body unloading in isolation from the other physiological effects produced by exposure to the microgravity environment of space flight. This allows us to parse out the contribution of the body unloading component on functional performance. In this on-going study both ISS crewmembers and bed-rest subjects were tested using an interdisciplinary protocol that evaluated functional performance and related physiological changes before and after 6 months in space and 70 days of 6 head-down bed-rest, respectively. Functional tests included ladder climbing, hatch opening, jump down, manual manipulation of objects and tool use, seat egress and obstacle avoidance, recovery from a fall, and object translation tasks. Crewmembers were tested three times before flight, and on 1, 6 and 30 days after landing. Bed-rest subjects were tested three times before bed-rest and immediately after getting up from bed-rest as well as 1, 6 and 12 days after reambulation. A comparison of bed-rest and space flight data showed a significant concordance in performance changes across all functional tests. Tasks requiring a greater demand for dynamic control of postural equilibrium (i.e. fall recovery, seat egress/obstacle avoidance during walking, object translation, jump down) showed the greatest decrement in performance. Functional tests with reduced requirements for postural stability (i.e. hatch opening, ladder climb, manual manipulation of objects and tool use) showed little reduction in performance. Bed-rest results indicate that body support unloading experienced during space flight plays a central role in postflight alteration of functional task performance. These data point to the importance of providing axial body loading as a central component of an inflight training system that will integrate cardiovascular, resistance and sensorimotor adaptability training modalities into a single interdisciplinary countermeasure system.

Bloomberg, J. J.↗
NASA NTRS2014

Time Course of Atrophic Remodeling: Effects of Exercise on Cardiac Morpology and Function

Early and consistent evaluation of cardiac morphology and function throughout an atrophic stimulus is critically important for the design and optimization of interventions. Exercise training is one intervention that has been shown to confer favorable improvements in LV mass and function during unloading. However, the format and intensity of exercise required to induce optimal cardiac improvements has not been investigated. PURPOSE: This randomized, controlled trial was designed to 1) comprehensively characterize the time course of unloading-induced morpho-functional remodeling, and 2) examine the effects of high intensity exercise training on cardiac structural and functional parameters during unloading. METHODS: Twenty six subjects completed 70 days of head down tilt bed rest (HDBR): 17 were randomized to exercise training (ExBR) and 9 remained sedentary. Exercise consisted of integrated high intensity, continuous, and resistance exercise. We assessed cardiac morphology (left ventricular mass; LVM) and function (speckle-tracking assessment of longitudinal, radial, and circumferential strain and twist) before (BR-2), during (BR7,21,31,70), and following (BR+0, +3) HDBR. Cardiorespiratory fitness (VO2max) was evaluated before (BR- 3), during (BR4,25,46,68) and following (BR+0) HDBR. RESULTS: Sedentary HDBR resulted in a progressive decline in LVM, longitudinal, radial, and circumferential strain, and an increase in twist. ExBR mitigated decreases in LVM and function. Change in twist was significantly related to change in VO2max (R=0.68, p<0.01). CONCLUSIONS: Alterations in cardiac morphology and function begin early during unloading. High-intensity exercise attenuates atrophic morphological and functional remodeling.

Scott, J. M.↗
NASA NTRS2019

Experimentally-Derived Phase Function Approximations in Support of the Orbital Debris Program Office

The NASA Orbital Debris Program Office (ODPO) has used various optical assets to acquire photometric data of Earth-orbiting objects to define the orbital debris environment. To better characterize and model optical data acquired from ground-based telescopes, the Optical Measurements Center (OMC) at NASA Johnson Space Center emulates illumination conditions seen in space by using equipment and techniques that parallel telescopic observations and source-target-sensor orientations. One of the OMC goals is to improve the size calculation used for optical data by developing an optical-based Size Estimation Model. The current size estimation requires applying a Lambertian phase function, a set albedo value, and range to the observed magnitude. The first step to improving the sampled brightness of laboratory targets is to remove aspect-angle dependencies. Then, the volume of possible object viewing angles is sampled at 21 combinations of azimuth and elevation angles for each solar phase angle. Finally, the acquired images are input into an image processing program that generates approximations for the object’s Bidirectional Reflectance Distribution Function (BRDF) and phase function. The BRDF is a radiometric concept that identifies an object’s material composition by matching a BRDF approximated with photometric data collected by ground-based telescopes with a BRDF generated experimentally from a known object in the laboratory. This paper presents the initial BRDF and phase function approximations for various fragments/targets acquired in the OMC and how the findings will be incorporated into ODPO models. A Lambertian sphere is used as a baseline for initial size estimation calculations and phase function comparisons. Spacecraft materials and fragments from hypervelocity laboratory impact tests are also presented to compare against the current assumed Lambertian phase function used for size estimates. This paper presents the preliminary phase function analysis and plan forward to utilize a laboratory-based phase function to improve the current optical size estimates using BRDF measurements for a large volume of targets composed of various shapes, sizes, and materials.

Hostetler, J.↗
NASA NTRSDate not supplied

Functional Volume Assessment of an Early Version of the Mars Transit Habitat

During the summer of 2020, the NASA Mars Architecture Team (MAT) conducted a functional volume assessment of the Transit Habitat (TH). The TH has evolved substantially since that time and the current TH does not share the same internal configuration, but the insights gained from the assessment remain relevant. In virtually all architectures involving chemical, electric, or nuclear propulsion, the majority of the crew mission is spent aboard the TH. The Earth to Mars transit durations may vary from architecture to architecture, but all are on the order of hundreds of days, regardless of whether an opposition or conjunction class trajectory is selected, and regardless of whether the propulsion system is chemical, electric, or nuclear. Thus, the TH must provide capabilities appropriate to a very long duration. So, despite significant changes in the current Mars architecture over the past few years, this evaluation still provides useful recommendations in the form of habitability guidance that can be applied to current and future TH concepts. This assessment had six primary objectives: provide a sanity check to the BOC-derived TH layout; understand if we can fit the hardware and functional tasks in the volume; provide a high-level assessment of how aggressive the layout is; generate a list of challenges or assumptions necessary to make it work; generate a list of future work to refine understanding; and identify proposed requirements. All of this information is critical to drive habitat sizing studies and key architecture decisions. It was clear that a human-in-the-loop (HITL) evaluation of some kind would be necessary, but several challenges were immediately identified. The most information could be gleaned from a Desert Research and Technology Studies (DRATS) type of mission operations test (MOT), but the TH concept was too low fidelity to construct the type of prototype necessary to conduct a MOT, nor were their financial resources to do so. The next best option – and really the one most appropriate for the BOC’s stage of maturity – is a Virtual Reality (VR) walk-through evaluation. However, NASA was in a shutdown state due to the COVID-19 pandemic and the VR labs were inaccessible. As a result, a tabletop evaluation was created, using .jpg imagery from the ECM CAD model along with Excel-based datasheets. High-level crew living and working functions within the habitat were identified for evaluation. Questionnaires using Likert scales assessed acceptability of habitat functions and sim quality – the degree to which the function was represented in CAD. This enabled the evaluation to be conducted by personnel working remotely. Each function was evaluated individually along with several overarching habitability parameters and vehicle subsystems. The results of this evaluation are discussed, including methodological challenges and rating challenges. Acceptability results are discussed for functions that the participants were able to rate and participant comments for functions that could not be related are also described. Final conclusions are described, including challenges or assumptions needed to make the TH design acceptable, future work needed to refine understanding of the TH, and proposed habitat requirements based on test data.

Transit Habitat↗
NASA NTRS2021

Learning spatial response functions from large multi-sensor AIRS and MODIS datasets

We use large datasets from the Atmospheric Infrared Sounder (AIRS) and the Moderate Resolution Imaging Spectroradiometer (MODIS) to derive AIRS spatial response functions and study their potential variations over the mission. The new reconstructed spatial response functions can be used to reduce errors in the radiances in non-uniform scenes and improve products generated using both AIRS and MODIS data. AIRS spatial response functions are distinct for each of its 2378 channels and each of its 90 scan angles. We develop the mathematical model and the optimization framework for deriving spatial response functions for two AIRS channels with low water vapor absorption and various scan angles. We quantify uncertainties in the derived reconstructions and study how they differ from pre-flight spatial response functions. We show that our approach generates reconstructions that agree with the data more accurately compared to pre-flight spatial responses. We derive spatial response functions using data collected during successive dates in order to ascertain the repeatability of the reconstructed spatial response functions. We also compare the derived spatial response functions based on data collected in the beginning, the middle, and at the current state of the mission in order to study changes in reconstructions over time.

Vese, Luminita↗
DOE OSTI2022

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange

In this report, electronic structure calculations based on Kohn-Sham density functional theory (KSDFT) that incorporate exact exchange or hybrid functionals are associated with large computational expense, a consequence of the inherent cubic scaling bottleneck and large associated prefactor, which limits the length and time scales that can be accessed. Though orbital-free density functional theory (OFDFT) calculations scale linearly with system size and are associated with significantly smaller prefactor, they are limited by the absence of accurate density-dependent kinetic energy functionals. Therefore, the development of accurate density-dependent kinetic energy functionals is important for OFDFT calculations of large realistic systems. To this end, we propose a method to train kinetic energy functional models at the exact-exchange level of theory by using a dictionary of physically relevant terms that have been proposed in the literature in conjunction with linear or nonlinear regression methods to obtain the fitting coefficients. For our dictionary, we use gradient expansion of the kinetic energy, nonlocal models proposed in the literature and their nonlinear combinations, such as a model that incorporates spatial correlations between higher order derivatives of electron density at two points. The predictive capabilities of these models are assessed by using a variety of model one-dimensional systems that exhibit diverse bonding characteristics, such as a chain of eight hydrogens, LiF, LiH, C 4 H 2 , C 4 N 2 and C 3 O 2 . We show that by using data from model one-dimensional KSDFT calculations performed using the exact-exchange functional for only a few neutral structures, it is possible to generate models with high accuracy for charged systems as well as electron and kinetic energy densities during self-consistent field iterations. In addition, we show that it possible to learn both the orbital dependent terms, i.e., the kinetic energy and the exact-exchange energy, and models that incorporate additional nonlinearities in spatial correlations, such as a quadratic model, are needed to capture subtle features of the kinetic energy density that are present in exact-exchange-based KSDFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗
DOE OSTI2025

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Functional Traits Resolve Mechanisms Governing the Assembly and Distribution of Nitrogen-Cycling Microbial Communities in the Global Ocean

Microorganisms drive much of the marine nitrogen (N) cycle, which jointly controls the primary production in the global ocean. However, our understanding of the microbial communities driving the global ocean N cycle remains fragmented. Focusing on “who is doing what, where, and how?”, this study draws a clear picture describing the global biogeography of marine N-cycling microbial communities by utilizing the Tara Oceans shotgun metagenomes. The marine N-cycling communities are highly variable taxonomically but relatively even at the functional trait level, showing clear functional redundancy properties. The functional traits and taxonomic groups are shaped by the same set of geo-environmental factors, among which, depth is the major factor impacting marine N-cycling communities, differentiating mesopelagic from epipelagic communities. Latitudinal diversity gradients and distance-decay relationships are observed for taxonomic groups, but rarely or weakly for functional traits. The composition of functional traits is strongly deterministic as revealed by null model analysis, while a higher degree of stochasticity is observed for taxonomic composition. Integrating multiple lines of evidence, in addition to drawing a biogeographic picture of marine N-cycling communities, this study also demonstrated an essential microbial ecological theory—determinism governs the assembly of microbial communities performing essential biogeochemical processes; the environment selects functional traits rather than taxonomic groups; functional redundancy underlies stochastic taxonomic community assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Regression models using shapes of functions as predictors

Functional variables are often used as predictors in regression problems. A commonly used parametric approach, called scalar-on-function regression, uses the $\mathbb L^2$ inner product to map functional predictors into scalar responses. This method can perform poorly when predictor functions contain undesired phase variability, causing phases to have disproportionately large influence on the response variable. One past solution has been to perform phase–amplitude separation (as a pre-processing step) and then use only the amplitudes in the regression model. In this paper, we propose a more integrated approach, termed elastic functional regression model (EFRM), where phase-separation is performed inside the regression model, rather than as a pre-processing step. This approach generalizes the notion of phase in functional data, and is based on the norm-preserving time warping of predictors. Due to its invariance properties, this representation provides robustness to predictor phase variability and results in improved predictions of the response variable over traditional models. We demonstrate this framework using a number of datasets involving gait signals, NMR data, and stock market prices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Atoms and interatomic bonding synergism inherent in molecular electronic wave functions

The chemical model of matter consists of atoms held together by bonds. The success of this model implies that the physical interactions of the electrons and nuclei in molecules combine into compound interactions that create the bonding. In the quantum mechanical description, the modified atoms in molecules and the bonding synergism are contained in the molecular electronic wave function. So far, only part of this information has been recovered from the wave function. Notably, the atoms have remained unidentified in the wave function. One reason is that conventional energy decomposition analyses formulate separate model wave functions, independent of the actual wave function, to represent “prepared atoms” and preconceived interactions and, then, intuitively catenate the parts. In the present work, the embedded modified atoms and the inherent physical synergisms between them are determined by a unified derivation entirely from the actual molecular valence space wave function. By means of a series of intrinsic orbital and configurational transformations of the wave function, the energy of formation of a molecule is additively resolved in terms of intra-atomic energy changes, interference energies, and quasi-classical, non-classical, and charge-transfer Coulombic interactions. Here, the analysis furnishes an algorithm for the quantitative resolution of the energy of formation, which enables analyses elucidating reaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗