SEARCH · Engineering Papers

Results for “Functionality”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 271 records · Page 15

All sources NASA NTRS DOE OSTI

DOE OSTI2022

funcX: Federated Function as a Service for Science

Here, funcX is a distributed function as a service (FaaS) platform that enables flexible, scalable, and high performance remote function execution. Unlike centralized FaaS systems, funcX decouples the cloud-hosted management functionality from the edge-hosted execution functionality. funcX's endpoint software can be deployed, by users or administrators, on arbitrary laptops, clouds, clusters, and supercomputers, in effect turning them into function serving systems. funcX's cloud-hosted service provides a single location for registering, sharing, and managing both functions and endpoints. It allows for transparent, secure, and reliable function execution across the federated ecosystem of endpoints-enabling users to route functions to endpoints based on specific needs. funcX uses containers (e.g., Docker, Singularity, and Shifter) to provide common execution environments across endpoints. funcX implements various container management strategies to execute functions with high performance and efficiency on diverse funcX endpoints. funcX also integrates with an in-memory data store and Globus for managing data that may span endpoints. We motivate the need for funcX, present our prototype design and implementation, and demonstrate, via experiments on two supercomputers, that funcX can scale to more than 130000 concurrent workers. We show that funcX's container warming-aware routing algorithm can reduce the completion time for 3,000 functions by up to 61% compared to a randomized algorithm and the in-memory data store can speed up data transfers by up to 3x compared to a shared file system.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Transfer Function Models and Sensitivity Analysis

In many situations, real or induced flaws such as tight cracks with known morphology cannot be manufactured in part configuration specimens or in real parts. Typically, fatigue cracks are manufactured in simple geometry specimens such as flat plates, dog-bone shaped flat or round specimens. If a nondestructive evaluation (NDE) technique is required to provide a reliably detectable target flaw size denoted as α_(90/95) for induced flaws in real part, then the direct method for qualifying the NDE procedure is to use the appropriate induced flaw specimens and perform probability of detection analysis using these flaws. This can be described as direct POD demonstration testing, which may follow guidelines of MIL-HDBK-1823. This paper considers a case, where induced flaws are not available in part configuration specimens. Therefore, a direct POD demonstration study cannot be undertaken. In such situation, general practice for NDE procedure qualification is to use artificial flaws in simple geometry and part configuration specimens, and induced flaws in the chosen simple geometry specimens. Signal response data is taken on all sets of artificial and induced flaws. NDE procedure testing on induced flaw in simple geometry specimen is called NDE demonstration testing here. A transfer function NDE procedure qualification method for forward case calculates predicted induced flaw size for demonstration using a chosen target flaw size. Another transfer function method for inverse case, calculates the target flaw size using a given demonstration flaw size. The transfer function analysis assumes relationship of artificial flaw signal responses in real parts and simple geometry specimens; and induced flaw responses in simple geometry specimens to induced flaws in real parts. The signal response transfer relationships model should be defined before transfer function models can be devised. Assuming that the signal response transfer relationships model is valid, forward and inverse case transfer function methods have been devised. Because of lack of signal response data from induced flaws in real part, 90/95% POD/confidence (P/C) cannot be demonstrated directly. However, the transfer function method may be assessed using simulation to evaluate whether the resulting target flaw size or demonstration flaw size provides adequate confidence to the assumed signal response transfer relationships model. Therefore, the transfer function approach is a risk assessment approach. Both the signal response transfer relationships model and the transfer function model are important in managing risk in results provided by the transfer function NDE technique qualification or assessment. The signal response transfer relationships model needs to be validated with empirical data and then transfer function model needs to be validated for desired P/C on case-by-case basis.

Nondestructive evaluation↗

DOE OSTI2022

Predation probabilities and functional responses: How piscivorous waterbirds respond to pulses in fish abundance

Abstract How predators respond to changes in prey abundance (i.e., functional responses) is foundational to consumer–resource interactions, predator–prey dynamics, and the stability of predator–prey systems. Predation by piscivorous waterbirds on out‐migrating juvenile steelhead trout ( Oncorhynchus mykiss ) is considered a factor affecting the recovery of multiple Endangered Species Act‐listed steelhead populations in the Columbia River basin. Waterbird functional responses, however, may vary by predator species and location, with important implications to predator management strategies. We used a 13‐year dataset on waterbird abundance across seven breeding colonies (three Caspian tern [ Hydroprogne caspia ], two double‐crested cormorant [ Nannopterum auritum ], and two California and ring‐billed gull [ Larus californicus and Larus delawarensis ] colonies) and steelhead tag‐recovery data (>645,000 tagged and >32,000 recovered steelhead) to quantify weekly predation probabilities and functional responses across waterbird species, colonies, and years. Weekly predation probabilities were highly variable, ranging from 0.01 to 0.30 at tern colonies, 0.01 to 0.20 at cormorant colonies, and 0.03 to 0.13 at gull colonies. Per capita predation probabilities were an order of magnitude higher at inland tern and cormorant colonies relative to estuary colonies of the same species. Terns displayed Type II functional responses across colonies and years, where predation probabilities peaked at low steelhead abundances and declined as steelhead abundance increased (i.e., predator swamping). Cormorants nesting at the large estuary colony (several thousand birds) displayed a Type III functional response, but cormorants nesting at the smaller inland colony (several hundred birds) displayed a Type II response. Consumption probabilities of steelhead by gulls remained consistent across a large range of steelhead availability, suggesting a Type I or a Type III functional response, but a lack of colony abundance data prevented quantifying functional responses. The level of tern predation combined with Type II functional responses indicate possible population‐level impacts that could destabilize small or declining prey populations. Conversely, the apparent Type III functional responses of gulls and estuary nesting cormorants are indicative of prey switching behaviors targeted at periods of high steelhead abundance. Our results illustrate the complexity of predator–prey interactions and the importance of quantifying predator‐ and location‐specific functional responses when predicting the efficacy of management strategies to enhance prey populations.

Hostetter, Nathan J.↗

DOE OSTI2021

Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

Covalent functionalization of Ni 2 P nanocrystals was demonstrated using aryl-diazonium salts. Spontaneous adsorption of aryl functional groups was observed, with surface coverages ranging from 20 to 96% depending on the native reactivity of the salt as determined by the aryl substitution pattern. Increased coverage was possible for low reactivity species using a sacrificial reductant. Functionalization was confirmed using thermogravimetric analysis, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy. The structure and energetics of this nanocrystal electrocatalyst system, as a function of ligand coverage, were explored with density functional theory calculations. The Hammett parameter of the surface functional group was found to linearly correlate with the change in Ni and P core-electron binding energies and the nanocrystal's experimentally and computationally determined work function. The electrocatalytic activity and stability of the functionalized nanocrystals for hydrogen evolution were also improved when compared to the unfunctionalized material, but a simple trend based on electrostatics was not evident. Density functional theory was used to understand this discrepancy, revealing that H adsorption energies on the covalently functionalized Ni 2 P also do not follow the electrostatic trend and are predictive descriptors of the experimental results.

14 SOLAR ENERGY↗

DOE OSTI2025

A compendium of human gene functions derived from evolutionary modelling

A comprehensive, computable representation of the functional repertoire of all macromolecules encoded within the human genome is a foundational resource for biology and biomedical research. The Gene Ontology Consortium has been working towards this goal by generating a structured body of information about gene functions, which now includes experimental findings reported in more than 175,000 publications for human genes and genes in experimentally tractable model organisms 1,2 . Here, we describe the results of a large, international effort to integrate all of these findings to create a representation of human gene functions that is as complete and accurate as possible. Specifically, we apply an expert-curated, explicit evolutionary modelling approach to all human protein-coding genes. This approach integrates available experimental information across families of related genes into models that reconstruct the gain and loss of functional characteristics over evolutionary time. The models and the resulting set of 68,667 integrated gene functions cover approximately 82% of human protein-coding genes. The functional repertoire reveals a marked preponderance of molecular regulatory functions, and the models provide insights into the evolutionary origins of human gene functions. We show that our set of descriptions of functions can improve the widely used genomic technique of Gene Ontology enrichment analysis. The experimental evidence for each functional characteristic is recorded, thereby enabling the scientific community to help review and improve the resource, which we have made publicly available.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Gauges, loops, and polynomials for partition functions of graphical models

Graphical models represent multivariate and generally not normalized probability distributions. Computing the normalization factor, called the partition function, is the main inference challenge relevant to multiple statistical and optimization applications. The problem is #P-hard that is of an exponential complexity with respect to the number of variables. Here, aimed at approximating the partition function, we consider multi-graph models where binary variables and multivariable factors are associated with edges and nodes, respectively, of an undirected multi-graph. We suggest a new methodology for analysis and computations that combines the Gauge function technique from Chertkov and Chernyak with the technique developed in Anari and Oveis Gharan 2017 arXiv:1702.02937; Gurvits 2011 arXiv:1106.2844; Straszak and Vishnoi 2017 55th Annual Allerton Conf. on Communication, Control, and Computing, based on the recent progress in the field of real stable polynomials. We show that the Gauge function, representing a single-out term in a finite sum expression for the partition function which achieves extremum at the so-called belief-propagation gauge, has a natural polynomial representation in terms of gauges/variables associated with edges of the multi-graph. Moreover, Gauge function can be used to recover the partition function through a sequence of transformations allowing appealing algebraic and graphical interpretations. Algebraically, one step in the sequence consists of the application of a differential operator over gauges associated with an edge. Graphically, the sequence is interpreted as a repetitive elimination/contraction of edges resulting in multi-graph models on decreasing in size (number of edges) graphs with the same partition function as in the original multi-graph model. Even though the complexity of computing factors in the sequence of the derived multi-graph models and respective Gauge functions grow exponentially with the number of eliminated edges, polynomials associated with the new factors remain bi-stable if the original factors have this property. Moreover, we show that BP estimations in the sequence do not decrease, each low-bounding the partition function.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Linear-depth quantum circuits for loading Fourier approximations of arbitrary functions

Abstract The ability to efficiently load functions on quantum computers with high fidelity is essential for many quantum algorithms, including those for solving partial differential equations and Monte Carlo estimation. In this work, we introduce the Fourier series loader (FSL) method for preparing quantum states that exactly encode multi-dimensional Fourier series using linear-depth quantum circuits. Specifically, the FSL method prepares a (Dn)-qubit state encoding the 2 Dn -point uniform discretization of aD-dimensional function specified by aD-dimensional Fourier series. A free parameter,m, which must be less thann, determines the number of Fourier coefficients, 2 D ( m + 1 ) , used to represent the function. The FSL method uses a quantum circuit of depth at most 2 ( n − 2 ) + ⌈ log 2 ( n − m ) ⌉ + 2 D ( m + 1 ) + 2 − 2 D ( m + 1 ) , which is linear in the number of Fourier coefficients, and linear in the number of qubits (Dn) despite the fact that the loaded function’s discretization is over exponentially many (2 Dn ) points. The FSL circuit consists of at most D n + 2 D ( m + 1 ) + 1 − 1 single-qubit and D n ( n + 1 ) / 2 + 2 D ( m + 1 ) + 1 − 3 D ( m + 1 ) − 2 two-qubit gates; we present a classical compilation algorithm with runtime O ( 2 3 D ( m + 1 ) ) to determine the FSL circuit for a given Fourier series. The FSL method allows for the highly accurate loading of complex-valued functions that are well-approximated by a Fourier series with finitely many terms. We report results from noiseless quantum circuit simulations, illustrating the capability of the FSL method to load various continuous 1D functions, and a discontinuous 1D function, on 20 qubits with infidelities of less than 10 −6 and 10 −3 , respectively. We also demonstrate the practicality of the FSL method for near-term quantum computers by presenting experiments performed on the Quantinuum H1-1 and H1-2 trapped-ion quantum computers: we loaded a complex-valued function on 3 qubits with a fidelity of over 95 % , as well as various 1D real-valued functions on up to 6 qubits with classical fidelities ≈99%, and a 2D function on 10 qubits with a classical fidelity ≈94%.

Physics↗

DOE OSTI2023

An expectation–maximization framework for comprehensive prediction of isoform-specific functions

Advances in RNA sequencing technologies have achieved an unprecedented accuracy in the quantification of mRNA isoforms, but our knowledge of isoform-specific functions has lagged behind. There is a need to understand the functional consequences of differential splicing, which could be supported by the generation of accurate and comprehensive isoform-specific gene ontology annotations. We present isoform interpretation, a method that uses expectation–maximization to infer isoform-specific functions based on the relationship between sequence and functional isoform similarity. We predicted isoform-specific functional annotations for 85 617 isoforms of 17 900 protein-coding human genes spanning a range of 17 430 distinct gene ontology terms. Comparison with a gold-standard corpus of manually annotated human isoform functions showed that isoform interpretation significantly outperforms state-of-the-art competing methods. We provide experimental evidence that functionally related isoforms predicted by isoform interpretation show a higher degree of domain sharing and expression correlation than functionally related genes. We also show that isoform sequence similarity correlates better with inferred isoform function than with gene-level function.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1983

Supplemental basis functions for the second transition row elements

It is noted that for molecular calculations, the basis sets presented by Huzinaga (1977) need to be augmented by (1) 5p functions to describe the 5s - 5p near degeneracy; (2) a diffuse 4d function to provide for a balanced description of the 5s2 4dn, 5s1 4d(n+1), and 4d(n+2) states of the atom; and (3) a set of 4f functions to correlate the 4d functions. Here, the diffuse 4d function is similar in function to the diffuse 3d function for the first transition row elements recommended by Hay (1977). A table is included giving the optimized values for the diffuse 4d, the 5p, and 4f (STO exponent) functions. The diffuse 4d function and the 5p functions are optimized at the SCF level on the basis of the 5s1 4d(n+1) state (except for Pd, which is optimized for the 4d10 state) and the 5s1 5p1 4dn state, respectively. The table also gives the energies and the atomic symmetries for each of the SCF calculations.

Walch, S. P.↗

NASA NTRS1994

Introduction to Generalized Functions with Applications in Aerodynamics and Aeroacoustics

Generalized functions have many applications in science and engineering. One useful aspect is that discontinuous functions can be handled as easily as continuous or differentiable functions and provide a powerful tool in formulating and solving many problems of aerodynamics and acoustics. Furthermore, generalized function theory elucidates and unifies many ad hoc mathematical approaches used by engineers and scientists. We define generalized functions as continuous linear functionals on the space of infinitely differentiable functions with compact support, then introduce the concept of generalized differentiation. Generalized differentiation is the most important concept in generalized function theory and the applications we present utilize mainly this concept. First, some results of classical analysis, are derived with the generalized function theory. Other applications of the generalized function theory in aerodynamics discussed here are the derivations of general transport theorems for deriving governing equations of fluid mechanics, the interpretation of the finite part of divergent integrals, the derivation of the Oswatitsch integral equation of transonic flow, and the analysis of velocity field discontinuities as sources of vorticity. Applications in aeroacoustics include the derivation of the Kirchhoff formula for moving surfaces, the noise from moving surfaces, and shock noise source strength based on the Ffowcs Williams-Hawkings equation.

Farassat, F.↗

NASA NTRS1958

Elliptic Functions and Integrals with Real Modulus in Fluid Mechanics

Advantage of the elliptic functions and of the more general functions of Schwarz for fluid mechanics. Flows outside and inside polygons. Application to the calculation of an elbow diffuser for a wind tunnel. Properties of the elliptic integrals of the first kind and of the elliptic functions. Properties of the theta functions and decomposition of the elliptic functions into products of theta functions. Properties of the zeta functions. Decomposition of the elliptic functions into sums of zeta functions and calculations of the elliptic integrals. Applications to the calculation of wing profiles, of compressor profiles, and to the study of the vibrations of airplane wings and of compressor vanes. The manuscript of the present paper was checked by Mr. Eichelbrenner who corrected several imperfections and suggested numerous improvements to make reading of the paper easier. However, the limited subject does not permit filling in more than an incomplete knowledge of the properties of analytic functions.

Legendre, Robert↗

NASA NTRS2011

Functional Task Test: 3. Skeletal Muscle Performance Adaptations to Space Flight

The functional task test is a multi-disciplinary study investigating how space-flight induced changes to physiological systems impacts functional task performance. Impairment of neuromuscular function would be expected to negatively affect functional performance of crewmembers following exposure to microgravity. This presentation reports the results for muscle performance testing in crewmembers. Functional task performance will be presented in the abstract "Functional Task Test 1: sensory motor adaptations associated with postflight alternations in astronaut functional task performance." METHODS: Muscle performance measures were obtained in crewmembers before and after short-duration space flight aboard the Space Shuttle and long-duration International Space Station (ISS) missions. The battery of muscle performance tests included leg press and bench press measures of isometric force, isotonic power and total work. Knee extension was used for the measurement of central activation and maximal isometric force. Upper and lower body force steadiness control were measured on the bench press and knee extension machine, respectively. Tests were implemented 60 and 30 days before launch, on landing day (Shuttle crew only), and 6, 10 and 30 days after landing. Seven Space Shuttle crew and four ISS crew have completed the muscle performance testing to date. RESULTS: Preliminary results for Space Shuttle crew reveal significant reductions in the leg press performance metrics of maximal isometric force, power and total work on R+0 (p<0.05). Bench press total work was also significantly impaired, although maximal isometric force and power were not significantly affected. No changes were noted for measurements of central activation or force steadiness. Results for ISS crew were not analyzed due to the current small sample size. DISCUSSION: Significant reductions in lower body muscle performance metrics were observed in returning Shuttle crew and these adaptations are likely contributors to impaired functional tasks that are ambulatory in nature (See abstract Functional Task Test: 1). Interestingly, no significant changes in central activation capacity were detected. Therefore, impairments in muscle function in response to short-duration space flight are likely myocellular rather than neuromotor in nature.

Ryder, Jeffrey W.↗

NASA NTRS2016

Lunar Phase Function at 1064 Nm from Lunar Orbiter Laser Altimeter Passive and Active Radiometry

We present initial calibration and results of passive radiometry collected by the Lunar Orbiter Laser Altimeter onboard the Lunar Reconnaissance Orbiter over the course of 12 months. After correcting for time- and temperature-dependent dark noise and detector responsivity variations, the LOLA passive radiometry measurements are brought onto the absolute radiance scale of the SELENE Spectral Profiler. The resulting photometric precision is estimated to be 5%. We leverage the unique ability of LOLA to measure normal albedo to explore the 1064 nm phase function's dependence on various geologic parameters. On a global scale, we find that iron abundance and optical maturity (quantified by FeO and OMAT) are the dominant controlling parameters. Titanium abundance (TiO2), surface roughness on decimeter to decameter scales, and soil thermo- physical properties have a smaller effect, but the latter two are correlated with OMAT, indicating that exposure age is the driving force behind their effects in a globally-averaged sense. The phase function also exhibits a dependence on surface slope at approximately 300 m baselines, possibly the result of mass wasting exposing immature material and/or less space weathering due to reduced sky visibility. Modeling the photometric function in the Hapke framework, we find that, relative to the highlands, the maria exhibit decreased backscattering, a smaller opposition effect (OE) width, and a smaller OE amplitude. Immature highlands regolith has a higher backscattering fraction and a larger OE width compared to mature highlands regolith. Within the maria, the backscattering fraction and OE width show little dependence on TiO2 and OMAT. Variations in the phase function shape at large phase angles are observed in and around the Copernican-aged Jackson crater, including its dark halo, a putative impact melt deposit. Finally, the phase function of the Reiner Gamma Formation behaves more optically immature than is typical for its composition and OMAT, suggesting the visible-to-near-infrared spectrum and phase function respond differently to the unusual regolith evolution and properties at this location. The phase difference map revealed additional geologically-influenced variations in the phase function's shape. In particular, variations were observed associated with the dark halo around Jackson crater, the impact ejecta of Copernicus and Giordano Bruno, and the Reiner Gamma Formation. For the latter, we 915 found that the phase function behaves more optically immature than the global phase function for its composition and OMAT, suggesting a difference in how the visible-to-near-IR spectrum and phase function respond to the unusual regolith evolution and properties at this location.

moon↗

NASA NTRS2015

Unsteady Solution of Non-Linear Differential Equations Using Walsh Function Series

Walsh functions form an orthonormal basis set consisting of square waves. The discontinuous nature of square waves make the system well suited for representing functions with discontinuities. The product of any two Walsh functions is another Walsh function - a feature that can radically change an algorithm for solving non-linear partial differential equations (PDEs). The solution algorithm of non-linear differential equations using Walsh function series is unique in that integrals and derivatives may be computed using simple matrix multiplication of series representations of functions. Solutions to PDEs are derived as functions of wave component amplitude. Three sample problems are presented to illustrate the Walsh function series approach to solving unsteady PDEs. These include an advection equation, a Burgers equation, and a Riemann problem. The sample problems demonstrate the use of the Walsh function solution algorithms, exploiting Fast Walsh Transforms in multi-dimensions (O(Nlog(N))). Details of a Fast Walsh Reciprocal, defined here for the first time, enable inversion of aWalsh Symmetric Matrix in O(Nlog(N)) operations. Walsh functions have been derived using a fractal recursion algorithm and these fractal patterns are observed in the progression of pairs of wave number amplitudes in the solutions. These patterns are most easily observed in a remapping defined as a fractal fingerprint (FFP). A prolongation of existing solutions to the next highest order exploits these patterns. The algorithms presented here are considered a work in progress that provide new alternatives and new insights into the solution of non-linear PDEs.

Gnoffo, Peter A.↗

NASA NTRS2017

Methods of Constructing a Blended Performance Function Suitable for Formation Flight

This paper presents two methods for constructing an approximate performance function of a desired parameter using correlated parameters. The methods are useful when real-time measurements of a desired performance function are not available to applications such as extremum-seeking control systems. The first method approximates an a priori measured or estimated desired performance function by combining real-time measurements of readily available correlated parameters. The parameters are combined using a weighting vector determined from a minimum-squares optimization to form a blended performance function. The blended performance function better matches the desired performance function mini- mum than single-measurement performance functions. The second method expands upon the first by replacing the a priori data with near-real-time measurements of the desired performance function. The resulting blended performance function weighting vector is up- dated when measurements of the desired performance function are available. Both methods are applied to data collected during formation- flight-for-drag-reduction flight experiments.

control systems↗

NASA NTRS2021

Seawater Debye Model Function at L-Band and Its Impact on Salinity Retrieval From Aquarius Satellite Data

A model function of seawater, which specifies the dielectric constant of seawater as a function of salinity, temperature, and frequency, is important for the retrieval of sea surface salinity using satellite data. In 2017, a model function has been developed based on measurement data at 1.4134 GHz using a third-order polynomial expression in salinity ( S ) and temperature ( T ). Although the model showed improvements in salinity retrieval, it had an inconsistent behavior between partitioned salinities. To improve the stability of the model, new dielectric measurements of seawater have been made recently over a broad range of salinities and temperatures to expand the data set used for developing the model function. The structure of the model function has been changed from a polynomial expansion in S and T to a physics-based model consisting of a Debye molecular resonance term plus a conductivity term. Each unknown parameter is expressed in S and T based on the expanded measurement data set. Physical arguments have been used to limit the number of unknown coefficients in these expressions to improve the stability of the model function. The new model function has been employed in the retrieval algorithm of the Aquarius satellite mission to obtain a global salinity map. The retrieved salinity using a different model function is compared with in situ data collected by Argo floats to evaluate the impact and the performance of model functions. The results indicate that the new model function has significant improvements in salinity retrieval compared with other existing models.

Seawater↗

DOE OSTI2022

Functional Redundancy in Soil Microbial Community Based on Metagenomics Across the Globe

Understanding the contribution of soil microbial communities to ecosystem processes is critical for predicting terrestrial ecosystem feedbacks under changing climate. Our current understanding lacks a consistent strategy to formulate the linkage between microbial systems and ecosystem processes due to the presumption of functional redundancy in soil microbes. Here we present a global soil microbial metagenomic analysis to generalize patterns of microbial taxonomic compositions and functional potentials across climate and geochemical gradient. Our analyses show that soil microbial taxonomic composition varies widely in response to climate and soil physicochemical gradients, while microbial functional attributes based on metagenomic gene abundances are redundant. Among 17 climate zones, microbial taxonomic compositions were more distinct than functional potentials, as climate and edaphic properties showed more significant influence on microbial taxonomic compositions than on functional potentials. Microbial taxonomies formed a larger and more complex co-occurrence network with more module structures than functional potentials. Functional network was strongly inter-connected among different categories, whereas taxonomic network was more positively interactive in the same taxonomic groups. This study provides strong evidence to support the hypothesis of functional redundancy in soil microbes, as microbial taxonomic compositions vary to a larger extent than functional potentials based on metagenomic gene abundances in terrestrial ecosystems across the globe.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Self‐Consistent Convolutional Density Functional Approximations: Application to Adsorption at Metal Surfaces

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals are available, but nearly all are based on the hierarchy of inputs commonly referred to as “Jacob's ladder.” This paper introduces an approach to construct XC functionals with inputs from convolutions of arbitrary kernels with the electron density, providing a route to move beyond Jacob's ladder. We derive the variational derivative of these functionals, showing consistency with the generalized gradient approximation (GGA), and provide equations for variational derivatives based on multipole features from convolutional kernels. A proof-of-concept functional, PBEq, which generalizes the PBEα framework with mathematical equation being a spatially-resolved function of the monopole of the electron density, is presented and implemented. It allows a single functional to use different GGAs at different spatial points in a system, while obeying PBE constraints. Analysis of the results underlines the importance of error cancellation and the XC potential in data-driven functional design. After testing on small molecules, bulk metals, and surface catalysts, the results indicate that this approach is a promising route to simultaneously optimize multiple properties of interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗