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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.

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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Three-dimensional stacking of canted antiferromagnetism and pseudospin current in undoped Sr 2 IrO 4 : Symmetry analysis and microscopic model realization

Recent optical second-harmonic generation experiments observed unexpected broken spatial symmetries in the undoped spin-orbit Mott insulator Sr2 IrO4, leading to intensive debates on the nature of its ground state. Here we propose that it is a canted antiferromagnetism (CAF) with a hidden order of circulating staggered pseudospin current. Symmetry analysis shows that a proper c-axis stacking of the CAF and the pseudospin current lead to a magnetoelectric coexistence state that breaks the twofold rotation, inversion, and time-reversal symmetries, consistent with experimental observations. We construct a three-dimensional Hubbard model with spin-orbit coupling and structural distortion for the five localized 5d Wannier orbitals centered at Ir sites and demonstrate the microscopic realization of the desired coexistence state in a wide range of band parameters via a combination of self-consistent Hartree-Fock and variational calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

H 0 = 69.8 ± 1.3 km s - 1 Mpc - 1 , Ω m 0 = 0.288 ± 0.017 , and other constraints from lower-redshift, non-CMB, expansion-rate data

Here, we use updated Type Ia Pantheon+ supernova, baryon acoustic oscillation, and Hubble parameter (now also accounting for correlations) data, as well as new reverberation-measured C $\tiny{IV}$ quasar data, and quasar angular size, H $\tiny{II}$ starburst galaxy, reverberation-measured Mg $\tiny{II}$ quasar, and Amati correlated gamma-ray burst data to constrain cosmological parameters. We show that these data sets result in mutually consistent constraints and jointly use them to constrain cosmological parameters in six different spatially-flat and non-flat cosmological models. Our analysis provides summary model independent determinations of two key cosmological parameters: the Hubble constant, H 0 = 69.8 ± 1.3 km s -1 Mpc -1 , and the current non-relativistic matter density parameter, Ω m0 = 0.288 ± 0.017. Our summary error bars are 2.4 and 2.3 times those obtained using the flat ΛCDM model and Planck TT,TE,EE + lowE + lensing cosmic microwave background (CMB) anisotropy data. Our H 0 value is very consistent with that from the local expansion rate based on the Tip of the Red Giant Branch and Type Ia supernova (SN Ia) data, is 2σ lower than that from the local expansion rate based on Cepheid and SN Ia data, and is 2σ higher than that in the flat ΛCDM model based on Planck TT,TE,EE + lowE + lensing CMB data. Our data compilation shows at most mild evidence for non-flat spatial hypersurfaces, but more significant evidence for dark energy dynamics, 2σ or larger in the spatially-flat dynamical dark energy models we study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Doubling protected land area may be inefficient at preserving the extent of undeveloped land and could cause substantial regional shifts in land use

Abstract Projection of land use and land‐cover change is highly uncertain yet drives critical estimates of carbon emissions, climate change, and food and bioenergy production. We use new, spatially explicit land availability data in conjunction with a model sensitivity analysis to estimate the effects of additional land protection on land use and land cover. The land availability data include protected land and agricultural suitability and is incorporated into the Moirai land data system for initializing the Global Change Analysis Model. Overall, decreasing land availability is relatively inefficient at preserving undeveloped land while having considerable regional land‐use impacts. Current amounts of protected area have little effect on land and crop production estimates, but including the spatial distribution of unsuitable (i.e., unavailable) land dramatically shifts bioenergy production from high northern latitudes to the rest of the world, compared with uniform availability. This highlights the importance of spatial heterogeneity in understanding and managing land change. Approximately doubling the current protected area to emulate a 30% protected area target may avoid land conversion by 2050 of less than half the newly protected extent while reducing bioenergy feedstock land by 10.4% and cropland and grazed pasture by over 3%. Regional bioenergy land may be reduced (increased) by up to 46% (36%), cropland reduced by up to 61%, pasture reduced by up to 100%, and harvested forest reduced by up to 35%. Only a few regions show notable gains in some undeveloped land types of up to 36%. Half of the regions can reach the target using only unsuitable land, which would minimize impacts on agriculture but may not meet conservation goals. Rather than focusing on an area target, a more robust approach may be to carefully select newly protected land to meet well‐defined conservation goals while minimizing impacts to agriculture.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Meter-Based Assessment of the Time and Locational Benefits of a Large Utility’s DSM Portfolio

As decarbonization goals drive increasing levels of renewable generation, there is a need to understand the time- and location-based savings benefits of demand-side management (DSM) programs. The challenges of the 'duck curve' are driving the utility industry to consider how programs can be optimized to match demand profiles with low carbon generation resources. From an infrastructure standpoint, time- and location-targeted DSM could serve as a ‘non-wires alternative’ (NWA) to defer equipment upgrades. Additional DSM value streams are motivating innovation in savings evaluation, providing more resolved insights beyond the total annual program impact. Methods grounded in the principles of billing analysis, leveraging hourly metering at the distribution grid, can provide new visibility into the spatial and temporal savings achieved through DSM. A large body of work has investigated related topics including interval meter-based savings analysis, the time- varying nature of efficiency measures, and NWA. A less studied topic concerns the impact of DSM on the grid, based on metered consumption. This paper presents an analysis of interval data across more than 25,000 customers and twelve substations, from the Sacramento Municipal Utility District. The results show for different locations on the grid: achieved savings and the impact on grid consumption; hourly savings shapes for DSM program participants and non-participants, and how those shapes vary with season; and the impact of the programs on peak demand. These findings show the current impact of DSM, with implications for future, more intentional targeting as the utility continues to pursue aggressive electrification, efficiency, load flexibility, and reliable NWA.

Granderson, Jessica↗
DOE OSTI2026

Small Signaling Peptides in Sorghum bicolor : Integrating Phylogeny and Gene Expression to Characterize Roles in Stem Development

Small signaling peptides (SSPs) are important regulators of plant growth, development, and responses to biotic and abiotic stress, yet their role in the C4 grass Sorghum bicolor is largely uncharacterized. To help fill this knowledge gap, 219 sorghum genes that encode SSPs were identified based on SSP sequences previously identified in Arabidopsis thaliana, Zea mays, Oryza sativa, Triticum aestivum , and Brachypodium distachyon . The 219 sorghum SSP-encoding genes were assigned to 19 gene families, analyzed for the presence of motifs, and aligned with genes that encode SSPs in other plants using phylogenetic analysis. Sorghum genes in 12 of the 19 SSP gene families had not been previously characterized. Expression of the 219 SSP-encoding genes in sorghum organs, during stem development, and in stem tissues and cell types revealed distinct spatial, temporal, and developmental patterns of expression. Genes associated with the SbCEP and SbRGF families were preferentially expressed in roots, whereas SbEPF genes were expressed in stem epidermal and pith parenchyma cells and panicles. The expression of genes during bioenergy sorghum stem growth and development was investigated because stems account for ~80% of harvested biomass and serve as conduits for water and nutrient transport between leaves and roots. During stem development, 28 SSP genes in several families ( CLE, EPF, CEP, GASS, PSY, ES, PSK, CAPE, POE ) were expressed at higher levels in zones of cell proliferation. For example, the TDIF homologs SbCLE41 and SbCLE42 were expressed at high levels in nascent stem nodes where they may regulate vascular bundle cambial activity and cell differentiation. A different set of 15 genes in the CIF, POE, CAPE, PSY, CEP, RALF , and CLE families were expressed at higher levels in zones of stem tissue differentiation highlighted by elevated expression of five SbRALFR s in the stem nodal plexus. Cell type–specific expression of many sorghum genes that encode SSPs was observed in fully elongated internodes indicating gene expression is regulated with high spatial resolution. Overall, the results provide a foundation of information for analysis of SSP function in sorghum that can be integrated with knowledge of sorghum gene regulatory networks to modulate traits important for production of sorghum crops.

bioenergy sorghum↗
DOE OSTI2020

Bayesian inference in band excitation scanning probe microscopy for optimal dynamic model selection in imaging

The universal tendency in scanning probe microscopy (SPM) over the last two decades is to transition from simple 2D imaging to complex detection and spectroscopic imaging modes. The emergence of complex SPM engines brings forth the challenge of reliable data interpretation, i.e., conversion from detected signals to descriptors specific to tip–surface interactions and subsequently to material’s properties. In this work, we implemented a Bayesian inference approach for the analysis of the image formation mechanisms in band excitation SPM. Compared to the point estimates in classical functional fit approaches, Bayesian inference allows for the incorporation of extant knowledge of materials and probe behavior in the form of corresponding prior distribution and return the information on the material functionality in the form of readily interpretable posterior distributions. We explore the nonlinear mechanical behaviors spatially in a classical ferroelectric material, PbTiO 3 . We observe the non-trivial evolution of the Duffing stiffness term and the nonlinearity of the sample surface, determine spatial clustering of the nonlinear response, and perform a Landau analysis on predicting the nonlinear coefficient, which indicates that ferroelectric behavior can be a cause of the observed results. These observations suggest that the spectrum of anomalous behaviors at the ferroelectric domain walls may be broader than previously believed and can extend to non-conventional mechanical properties in addition to static and microwave conductance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Regional tropical rainfall shifts under global warming: an energetic perspective

Abstract Future climate simulations feature pronounced spatial shifts in the structure of tropical rainfall. We apply a novel atmospheric energy flux analysis to diagnose late 21st century tropical rainfall shifts in a large ensemble of simulations of 21st century climate. The method reconstructs 2D spatial changes in rainfall based on horizontal shifts in the lines of zero meridional and zonal divergent energy flux, called the energy flux equator (EFE) and energy flux prime meridian (EFPM), respectively. Two main sources of future atmospheric energy flux changes, and hence rainfall shifts, are identified by the analysis: the high-latitude North Atlantic due to a weakened Atlantic Meridional Overturning Circulation that shifts tropical rainfall southwards over the greater Tropical Atlantic sector and eastern Pacific; and the eastern tropical Pacific due to a permanent El-Niño-like response that produces zonal shifts over the Maritime Continent and South America. To first order, the shifts in the EFE and EFPM mirror gross distributional changes in tropical precipitation, with a southward shift in rainfall over the tropical Atlantic, West Africa, and eastern tropical Pacific and an eastward shift over the Maritime Continent and western Pacific. When used to reconstruct future rainfall shifts in the tropical Atlantic and Sahel, the method reasonably represents the simulated meridional structure of rainfall shifts but does not do so for the zonal structures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

X-ray computed tomography-based porosity analysis: Algorithms and application for porous woody biomass

The properties of lignocellulosic biomass, such as bulk physical, thermal, and mechanical properties, as well as the mobility of enzymes or catalysts, are largely affected by porosity, pore structures, and pore size distribution. While X-ray computed tomography (CT) has been introduced to effectively produce 3D volumetric images of material microstructure, a quantitative porosity analysis from the 3D images has never been done. This work introduces a first-of-its-kind X-ray CT-based quantitative porosity analysis method and applies the developed toolkit to characterize the internal porosity distribution of loblolly pine. A sample loblolly pine chip was scanned by a nano-resolution X-ray CT system and digitally reconstructed after a sequence of image processing operations. Here, a comprehensive porosity analysis was then performed to quantify the envelope porosity, the spatial distribution of local porosity, and the directional porosity. Solutions to the various challenges in image processing, porosity calculation, and large data handling are provided.

42 ENGINEERING↗
DOE OSTI2023

Manifold projection image segmentation for nano-XANES imaging

As spectral imaging techniques are becoming more prominent in science, advanced image segmentation algorithms are required to identify appropriate domains in these images. We present a version of image segmentation called manifold projection image segmentation (MPIS) that is generally applicable to a broad range of systems without the need for training because MPIS uses unsupervised machine learning with a few physically motivated hyperparameters. We apply MPIS to nanoscale x-ray absorption near edge structure (XANES) imaging, where XANES spectra are collected with nanometer spatial resolution. We show the superiority of manifold projection over linear transformations, such as the commonly used principal component analysis (PCA). Moreover, MPIS maintains accuracy while reducing computation time and sensitivity to noise compared to the standard nano-XANES imaging analysis procedure. Finally, we demonstrate how multimodal information, such as x-ray fluorescence data and spatial location of pixels, can be incorporated into the MPIS framework. We propose that MPIS is adaptable for any spectral imaging technique, including scanning transmission x-ray microscopy, where the length scale of domains is larger than the resolution of the experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tracking Dendritic Growth in Hydrogen-Based Hematite Reduction via Computer Vision

The reduction of hematite to metallic iron using hydrogen (H2) as a reducing agent presents a promising pathway for decarbonizing steel production. In this study, we employ a combination of in situ confocal scanning laser microscopy (CSLM) and advanced computer vision techniques to quantitatively analyze dendritic growth of ferrite during H2-based reduction of iron oxide at high temperatures. A workflow integrating Watershed Image Segmentation (WIS) and Lucas-Kanade Optical Flow (LKOF) is developed to extract both global and local kinetic information from time-resolved micrograph sequences. H2 reduction experiments conducted at 1400 degrees C and 1500 degrees C demonstrate a clear correlation between temperature and reduction rate, as evidenced by accuracy of fitted Johnson-Mehl-Avrami-Kolmogorov (JMAK) parameters. Optical flow analysis further elucidates the anisotropic and branched nature of dendritic growth, providing spatially resolved velocity fields that correlate well with global transformation kinetics. The proposed methodology demonstrates strong agreement with experimental measurements and literature values, offering a robust framework for automated image-based analysis to study kinetics through microstructural evolution in the reduction of iron ore, and likely other reaction-diffusion phenomena.

08 HYDROGEN↗
DOE OSTI2026

Sequential Fracture Activation and Stress Evolution During EGS Stimulation at Utah FORGE Revealed by Waveform Cross‐Correlation

Mapping fracture networks in Enhanced Geothermal Systems (EGS) is essential for optimizing reservoir performance, yet complex fracture evolution during stimulation remains difficult to resolve. This study examines the evolution of microseismicity and fracture networks during stage 3 of the 2022 EGS stimulation at the Utah Frontier Observatory for Research in Geothermal Energy site. We map the fracture network represented by 20 clusters of seismic events identified by waveform similarities with cross-correlation. We characterize their geometric properties such as strike, dip, length, and width, and analyze the time evolution of activated fractures. The results reveal a systematic fracture evolution: early activation of pre-existing natural fractures, complex network development during peak injection, and continued activation of less favorably oriented fractures post-injection. Magnitude calibration using the Principal Component Analysis of cross-correlated waveforms improves relative amplitude measurements, refining estimations of the Gutenberg-Richter b-values with spatial variations in b-values suggesting stress re-distribution across the stimulated area. Analysis of the stress state of selected fractures further shows that fractures requiring higher excess pore pressure primarily activate at the end of injection and post-injection, highlighting stress transfer due to pore pressure as a dominant triggering mechanism. These findings provide insights into fracture propagation, stress evolution, and seismic hazard assessment in EGS reservoirs.

Asirifi, Richard [Texas A & M Univ., College Stati↗
DOE OSTI2021

Stochastic simulations of temporally and spatially variable Fe cycling within a floodplain aquifer

This data package contains model input and output files for local and global sensitivity analysis (SA) of a reactive transport model simulating redox cycling within a floodplain aquifer. The reaction network is implemented in CrunchFlow and focuses on spatially and temporally heterogeneous Fe cycling, though it contains several other species and redox pathways (37 aqueous species and 7 minerals in total). The package contains data from 600 Monte Carlo simulations (for global SA) and 104 one-at-a-time simulations (for local SA). It includes all input files required to run the CrunchFlow model, as well as limited model output – .csv files containing time series of primary species concentrations at 21 grid cells within the domain. These time series files contain the following species: H+, CO32-, SO42-, Cl-, Ca2+, Mg2+, Na+, K+, Fe(II), Fe(III), HS-, CH3COO-, O2(aq), S(aq), and Br-.These data were used to demonstrate the application of a novel form of global SA, distance-based generalized sensitivity analysis (DGSA) to a reactive transport model. The 2D model simulates the export of reduced species from pockets of fine-grained, organic-rich sediments embedded in a coarse sand aquifer. Stochastic simulations jointly varied 17 key model input parameters across several orders of magnitude, including the spatial variability of each parameter. DGSA on the model results reveal that the amplitude and variability of exported Fe(II) are most sensitive to the interaction between sand permeability and individual reaction rates. By contrast, the propagation of reducing conditions downgradient from the fine-grained lenses depends most heavily on the rate of dissolved organic carbon and sulfate release from the fines.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Self-consistent, high-order spatial profiles in a model for two-fluid turbulent mixing

A Reynolds-averaged Navier-Stokes model is presented with the property that it admits self-consistent, high-order spatial profiles in simulations of two-fluid turbulent mixing layers. Whereas previous models have been limited by the assumption of a linear mixing profile, the present paper relaxes this assumption and, as a result, is shown to achieve much better agreement with experimental profiles. Similarity analysis is presented to derive constraints on model coefficients to enforce desired self-similar growth rates that are fully consistent with the high-order spatial profiles. Through this similarity analysis, it is shown that care must be taken in model construction, as it is possible to construct certain terms in such a way as to leave growth rates unconstrained. This model, termed the k-Φ-L-a-V model, is then applied in simulations of Rayleigh-Taylor, Richtmyer-Meshkov, and Kelvin-Helmholtz mixing layers. Overall, these simulations confirm that the expected growth parameters are recovered and high-order spatial profiles are maintained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dynamics of filaments during the edge-localized mode crash on NSTX

Edge localized modes (ELMs) are routinely observed in H-mode plasma regimes of the National Spherical Torus Experiment (NSTX). Due to the explosive nature of the instability, only diagnostics with high temporal and spatial resolution could provide a detailed insight into the dynamics associated with the ELMs. Gas-puff imaging at NSTX provides 2D measurements of the magnetic field aligned fluctuations (e.g., ELM filaments) in the scrape-off layer and at the plasma edge with 2.5 μs temporal and 10 mm optical resolution. A novel analysis technique was developed to estimate the frame-by-frame velocities and the spatial parameters of the dominant structures associated with the ELMs. The analysis was applied to single ELM events to characterize the ELM crash dynamics and then extended to a database of 159 ELM events. Statistical analysis was performed in order to find the characterizing dynamics of the ELM crash. The results show that on average, an ELM crash consists of a filament with a circular cross section, which is propelled outward with a characterizing peak radial velocity of ~3.3 km/s. The radial velocity was found to be linearly dependent on the distance of the filament from the separatrix, which has never been seen before. The ELM filament is characterized by propagation in the ion-diamagnetic direction poloidally with a peak velocity of 11.4 km/s. The ELM crash lasts for approximately 100 μs until the radial propulsion settles back to the pre-ELM level. Furthermore, the experimental findings were compared with analytical theory. Two possible mechanisms were identified for explaining the observations: the curvature interchange model and the current–filament interaction model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Dynamics of filaments during the edge-localized mode crash on NSTX

Edge localized modes (ELMs) are routinely observed in H-mode plasma regimes of the National Spherical Torus Experiment (NSTX). Due to the explosive nature of the instability, only diagnostics with high temporal and spatial resolution could provide a detailed insight into the dynamics associated with the ELMs. Gas-puff imaging (GPI) at NSTX provides 2D measurements of the magnetic field aligned fluctuations (e.g. ELM filaments) in the scrape-off layer and the at the plasma edge with 2.5 us temporal and 10 mm optical resolution.A novel analysis technique was developed to estimate the frame-by-frame velocities and the spatial parameters of the dominant structures associated with the ELMs. The analysis was applied to single ELM events to characterize the ELM crash dynamics, and then extended to a database of 169 ELM events.Statistical analysis was performed in order to find the characterizing dynamics of the ELM crash. The results show that on average an ELM crash consists of a filament with a circular cross-section which is propelled outwards with a characterizing peak radial velocity of ~3.3 km/s. The radial velocity was found to be linearly dependent on the distance of the filament from the separatrix, which has never been seen before. The ELM filament is characterized by propagation in the ion-diamagnetic direction poloidally with a peak velocity of 11.4 km/s. The ELM crash lasts for approximately 100us until the radial propulsion settles back to the pre-ELM level. The experimental findings were compared with analytical theory. Two possible mechanisms were identified for explaining the observations: the curvature interchange model and the current-filament interaction model.

correlation↗
DOE OSTI2025

Enhancing Cluster Identification in Atom Probe Tomography Data Using Transfer Learning

Atom Probe Tomography (APT) is a powerful technique for visualizing the atomic-scale distribution of solutes in materials, but quantitative cluster analysis of APT datasets remains a challenge due to the need for subjective parameter selection in clustering algorithms. While distance-based and density-based methods such as HDBSCAN are widely used, their performance is highly sensitive to user-defined parameters, which undermines reproducibility and accuracy. This study proposes an image-based, deep learning-aided workflow for automating parameter selection and cluster detection in APT data analysis. By projecting 3D APT point clouds onto 2D planes, we leverage pretrained convolutional neural networks (ConvNeXt-Tiny and ResNet-50) through transfer learning to predict the number of clusters present in synthetic datasets. The output is used to guide K-means clustering and estimate HDBSCAN parameters, specifically minimum cluster size and minimum sample points. This approach reduces reliance on manual parameter tuning, improving consistency and scalability. The methodology demonstrates the feasibility of using image-based deep learning for interpreting complex spatial patterns in APT data, enabling faster and more objective analysis. The complete workflow and code are made publicly available to support reproducibility and future research.

Density-based clustering↗
DOE OSTI2022

Spatial Microbial Respiration Variations in the Hyporheic Zones Within the Columbia River Basin

Abstract While the hyporheic zone (HZ) accounts for a significant portion of whole stream CO 2 concentrations, HZ respiration modeling studies are lacking in quantifying their contributions to the total CO 2 at large watershed/basin scales. Quantifying the contribution of anaerobic respiration is also underappreciated. This study used a carbon‐nitrogen‐coupled river corridor model to quantify HZ aerobic and anaerobic respiration and determined the key factors controlling their spatial variability within the Columbia River Basin (CRB). The modeled respiration patterns showed high spatial variability. Among the nine sub‐basins composing the CRB, the Lower Columbia and the Willamette, which receive higher precipitation, had higher respiration. Medium‐sized rivers (fourth to sixth orders) produced the highest aerobic and anaerobic respiration among reaches of different sizes. At the basin scale, aerobic respiration is dominant, representing approximately 98.7% of the total respiration across the CRB. While most of the reaches were dominant with aerobic respiration, reaches in agricultural land showed a relatively higher anaerobic respiration (18%) ratio. A variable importance analysis showed that hyporheic exchange flux controlled most of the spatial variability of HZ respiration, dominating over other physical variables such as residence time, stream dissolved organic carbon (DOC), nitrate, and dissolved oxygen (DO). The influence of substrate concentration (DOC and DO) is larger in modeling anaerobic respiration than aerobic respiration. Future efforts will focus on improving the estimation of the HZ exchange flux and the implementation of spatially explicit parameterizations for the reactions of interest to reduce model uncertainty.

54 ENVIRONMENTAL 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↗