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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

COSMIC DAWN: Distributed Analysis of Wireless at Nextscale

Distributed Analysis of Wireless at Nextscale (DAWN) is a novel simulation framework for large-scale design-space exploration (DSE) of unmodified software-defined radio (SDR) applications interacting in a scalable, high-fidelity, virtual physics environment. The software-defined nature of the coupled software-physics simulation leverages hardware emulation to permit in-depth examination and modification of not only the electromagnetic environment, including each signal in flight, but also the precise state of system software and components. DAWN supports modular, customizable physics environments allowing realistic propagation effects so that computationally efficient empirical models, reduced order/surrogate models, or large-scale, high-fidelity, site-specific simulations can be used as a propagation medium based on scenario requirements. This paper introduces DAWN’s design and initial implementation, detailing key architectural components, including the Physics Realization Engine (PhyRE), Runtime Infrastructure for Simulation Environments (RISE), and the design space exploration (DSE) suite. It concludes with demonstrations using unmodified 4G/LTE software available from srsRAN on computing resources ranging from a small cluster to ORNL’s Frontier Exascale system.

Wise, Mike [ORNL] (ORCID:0000000266120641)↗
DOE OSTI2026

Demonstration and analysis of volumetric additive manufacturing via sub-orbital spaceflight testing

Computed Axial Lithography (CAL) represents a significant advancement in the emerging field of Volumetric Additive Manufacturing (VAM). CAL addresses key limitations of traditional photopolymer additive manufacturing technologies, by eliminating the need for layering and support structures. Unlike conventional methods, CAL prints components by illuminating all points within a desired geometry simultaneously, using tomographic reconstruction to form the object in a single step. This unique approach eliminates the relative motion between the object and the precursor material, enabling faster printing speeds and reducing the waste associated with support structures. However, CAL parts require post-processing steps before they can be utilized. CAL's core attributes make it particularly suited for In-Space Manufacturing (ISM), due to its fast fabrication times, wide breadth of materials it can use, and minimized footprint. CAL has been successfully demonstrated in microgravity during parabolic flight experiments. However to fully validate and understand CAL's behaviour in microgravity, all manufacturing and post-processing steps must be integrated. In June 2024, we conducted SpaceCAL Mission 3, testing this entire workflow on a suborbital flight aboard Virgin Galactic's SpaceShipTwo. During ~140 s of microgravity, the system autonomously manufactured and post-processed four parts using PEGDA700 resin. Post-flight analysis showed that 2/4 parts were recognisable, while others were distorted due to bubble formation from residual water droplets, off-axis optical aberrations, and non-uniform solvent rinsing. Despite these limitations, this study represents the first integrated CAL workflow in space, providing an initial experimental demonstration and analysis for closed-loop in-space manufacturing.

Waddell, Taylor [Department of Mechanical Engineer↗
DOE OSTI2023

Mineralogy and petrology of fine‐grained samples recovered from the asteroid (162173) Ryugu

Abstract Samples returned from the carbonaceous asteroid (162173) Ryugu by the Hayabusa2 mission revealed that Ryugu is composed of materials consistent with CI chondrites and some types of space weathering. We report detailed mineralogy of the fine‐grained Ryugu samples allocated to our “Sand” team and report additional space weathering features found on the grains. The dominant mineralogy is composed of a fine‐grained mixture of Mg‐rich saponite and serpentine, magnetite, pyrrhotite, pentlandite, dolomite, and Fe‐bearing magnesite. These grains have mineralogy comparable to that of CI chondrites, showing severe aqueous alteration but lacking ferrihydrite and sulfate. These results are similar to previous works on large Ryugu grains. In addition to the major minerals, we also find many minerals that are rare or have not been reported among CI chondrites. Accessory minerals identified are hydroxyapatite, Mg‐Na phosphate, olivine, low‐Ca pyroxene, Mg‐Al spinel, chromite, manganochromite, eskolaite, ilmenite, cubanite, polydymite, transjordanite, schreibersite, calcite, moissanite, and poorly crystalline phyllosilicate. We also show scanning transmission electron microscope and scanning electron microscope compositional maps and images of some space‐weathered grains and severely heated and melted grains. Although our mineralogical results are consistent with that of millimeter‐sized grains, the fine‐grained fraction is best suited to investigate impact‐induced space weathering.

Geochemistry & Geophysics↗
DOE OSTI2026

Gallium Arsenide Semiconductor Opening Switches: Enabling Nanosecond High Powering Pulsed Systems

The goal of this work awas to investigate design manufacturing semiconductor opening switches (SOS) in both silicon and gallium arsenide (GaAs). Solid-state opening switches are critical components for pulsed power systems and applications in directed energy, dielectric wall accelerators, and novel semiconductor manufacturing techniques. Under this funding, we have developed silicon SOS designs that suppresses an unwanted prepulse, increases the peak output voltage by about 10 percent, and reduces the pulse rise time by ~ 4x compared with more conventional profiles. Through this effort we have improved device fabrication and bonding techniques. Additionally, work on this the GaAs opening switch has defined a unique application space that these devices are suited for. GaAs opening switches have short risetimes and pulse widths compared to silicon devices, however the short carrier lifetime of GaAs makes the circuit design more challenging than in silicon. For high PRF operation, the lifetime of the GaAs is an advantage compared to silicon. TCAD simulations of GaAs devices have been used to optimize a GaAs profile. Additionally, we have designed pulsers with sub 50ns reserve pump times and tested GaAs COTs PIN diodes in them.

42 ENGINEERING↗
DOE OSTI2024

Magnetic fields with general omnigenity

Omnigenity is a desirable property of toroidal magnetic fields that ensures confinement of trapped particles. Confining charged particles is a basic requirement for any fusion power plant design, but it can be difficult to satisfy with the non-axisymmetric magnetic fields used by the stellarator approach. Every ideal magnetohydrodynamic equilibrium previously found to approximate omnigenity has been either axisymmetric, quasi-symmetric or has poloidally closed contours of magnetic field strength $B$ . However, general omnigenous equilibria are a much larger design space than these subsets. A new model is presented and employed in the DESC stellarator optimization suite to represent and discover the full parameter space of omnigenous equilibria. Although exact omnigenity aside from quasi-symmetry is impossible, these results reveal that excellent particle confinement can be achieved in practice. Examples far from quasi-symmetry with poloidally, helically and toroidally closed $B$ contours are attained with DESC and shown to have low neoclassical collisional transport and fast particle losses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Demonstration and Automation of Reflected Target Optical Measurement for Heliostats

Accurate optical surfaces are a primary driver of concentrated solar power plant performance. Errors in pointing and tracking mirrors, the canting of individual mirror facets, and the surface slope of the mirror itself can be caused by errors during assembly, transportation, wind loading, gravity, and many other sources. The tools that exist to measure these error sources today largely rely on fringe deflectometry (SOFAST, QDec, others), or photogrammetry with targets attached to the mirror surface. Since 2022, NREL has been developing a measurement method called the Reflected Target Non-intrusive Assessment (ReTNA) system. This system differs from most established methods in that we perform deflectometry with a pattern of coded targets, identified in space with photogrammetry. Reflected target systems have several advantages over traditional fringe deflectometry systems. Firstly, they can be operated in bright or ambient lighting, a challenge for fringe systems that use a projector and screen. Reflected target systems also can use a much lighter and less expensive target than projector-based systems. Lastly, 2D slope measurement can be solved from a single image, which leads to several advantages for accommodating faster measurements and smaller sized targets. These advantages make ReTNA particularly well-suited for applications where there are space or lighting constraints, like performing heliostat quality assurance on an assembly line. It's also useful when a lightweight, flexible system is needed, like for heliostat developers to quickly measure a new heliostat design at different orientations, to observe gravitational effects on the mirror surface shape. In the last year, significant improvements were made to this tool to make it more useful for these applications. These improvements were focused around validation of the ReTNA measurement system, and automation of the setup and measurement process. First, we present an improved ReTNA layout, for use on the heliostat assembly line. Next, we detail the various changes to the ReTNA software and computer vision methods to automate data collection in this new setup, and lessons learned from this process. The goal with this new setup is to perform a full heliostat surface characterization without removing the mirror from the assembly line. Lastly, we share results from several ReTNA validation studies undertaken over the last year. These include repeated ReTNA measurement on demonstration mirror facets, comparisons with other optical measurement tools, and some studies aimed at quantifying the uncertainty of ReTNA measurement under various constraints (mirror-target spacing, camera resolution, etc.). These results are compared with 2024 HelioCon performance targets, and our planned next steps for the ReTNA measurement system are presented.

CSP↗
DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Simulations of Interacting Binary Systems—Pathways to Radio-bright Gamma-Ray Burst Progenitors

Although the association of gamma-ray bursts (GRBs) with massive stellar death is on firm footing, the nature of the progenitor system and the key ingredients required for a massive star to produce a GRB remain open questions. Here, we investigate the evolution of a 15–25M ⊙ massive star with a 10–15M ⊙ black hole (BH) using Modules for Experiments in Stellar Astrophysics. We quantify companion-influenced angular-momentum evolution over a stellar lifetime for orbital periods where tides are significant, varying stellar and BH masses, initial stellar spin, and accretion and dynamo prescriptions while tracking mass loss and angular momentum. The final spin is set by tidal torques versus stellar winds. For binaries that initially avoid Roche-lobe overflow, tides can spin up the star, but a late-stage expansion can drive tidal stripping; associated mass and angular-momentum loss can suppress spin-up. We find that massive-star BH binaries at comparable mass ratios may be potential GRB progenitors for short orbital periods (∼20–5 × 10 2 days) and long orbital periods (∼2 × 10 3 –4 × 10 3 days), where our suite of lifetime simulations reveals a favored parameter space with negligible mass loss and enough spin angular momentum to power a GRB jet. For initially nonrotating stars, this provides a lower limit on the final spin above a threshold estimate consistent with forming a postcollapse BH mass of 5–10M ⊙ with a spin parameter ≥ 0.5. For initially rapidly rotating stars, tidal interactions may sustain high spin when mass loss is negligible because the binary is not tidally synchronized.

Hernandez, Angel [Univ. of Colorado, Boulder, CO (↗
DOE OSTI2024

Hybrid particle-spectral method for kinetic plasma simulations

A hybrid model for numerical solutions of the Vlasov–Poisson equations is presented, which blends spectral and particle approaches. The model splits the distribution function for plasma species into both spectral and particle representations in the velocity space to combine the advantages of each approach. The spectral representation leverages asymmetrically weighted Hermite basis, whereas the particle representation leverages the particle-in-cell method. Configuration phase space is decomposed with the Fourier method, which is well suited for periodic problems. We derive conservation equations for mass, momentum, and energy for the proposed combined method. It is shown that the coupling error between the two methods is absent in the semi-discrete setting (not taking into account time discretization). Finally, numerical test cases are presented simulating a weak electron beam interaction with plasma, leading to beam–plasma instability. The initially localized electron beam evolved into a highly non-equilibrium distribution function in the velocity space. A small growth rate and the resonance nature of instability make it difficult to obtain accurate solutions for purely particle methods due to noise, which falls as ∼1/Np with a number of particles. At the same time, purely spectral methods may require a large number of modes to capture the highly non-equilibrium state of the evolved beam. We show that the hybrid method is well suited for such problems: it reproduces the linear stage as well as nonlinear dynamics with sufficient accuracy using a highly non-equilibrium distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Hybrid particle-spectral method for kinetic plasma simulations

A hybrid model for numerical solutions of the Vlasov–Poisson equations is presented, which blends spectral and particle approaches. The model splits the distribution function for plasma species into both spectral and particle representations in the velocity space to combine the advantages of each approach. The spectral representation leverages asymmetrically weighted Hermite basis, whereas the particle representation leverages the particle-in-cell method. Configuration phase space is decomposed with the Fourier method, which is well suited for periodic problems. We derive conservation equations for mass, momentum, and energy for the proposed combined method. It is shown that the coupling error between the two methods is absent in the semi-discrete setting (not taking into account time discretization). Finally, numerical test cases are presented simulating a weak electron beam interaction with plasma, leading to beam–plasma instability. The initially localized electron beam evolved into a highly non-equilibrium distribution function in the velocity space. A small growth rate and the resonance nature of instability make it difficult to obtain accurate solutions for purely particle methods due to noise, which falls as ~1/$\sqrt{N_p}$ with a number of particles. At the same time, purely spectral methods may require a large number of modes to capture the highly nonequilibrium state of the evolved beam. We show that the hybrid method is well suited for such problems: it reproduces the linear stage as well as nonlinear dynamics with sufficient accuracy using a highly non-equilibrium distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

GP Cosmology Surrogate v1.0

GP Cosmology Surrogate is a Python library for building and training a generalized multi-output Gaussian process (GP) framework of @takhtaganov2021cosmic. In this approach, the surrogate is constructed sequentially, guided by a Bayesian optimization acquisition function that targets reduction of emulation error in the regions most consistent with the observational data. This adaptive design concentrates computational resources where they have the greatest impact on inference accuracy. The library supports efficient training for separable GP kernels, which allows the use of Kronecker algebra to handle high-dimensional input spaces and large numbers of correlated outputs. This makes it well suited for applications such as modeling cosmological power spectra, large-scale physical simulations, and multi-output hyperparameter tuning. By combining scalable multi-output GP modeling with data-driven adaptive sampling, GPsurrogate enables parameter inference and optimization with substantially fewer simulations than conventional space-filling designs.

Lukic, Zarija [Lawrence Berkeley National Laborato↗
DOE OSTI2024

Laboratory Study of Magnetic Reconnection in Lunar-relevant Mini-magnetospheres

Abstract Mini-magnetospheres are small ion-scale structures that are well suited to studying kinetic-scale physics of collisionless space plasmas. Such ion-scale magnetospheres can be found on local regions of the Moon, associated with the lunar crustal magnetic field. In this paper, we report on the laboratory experimental study of magnetic reconnection in laser-driven, lunar-like ion-scale magnetospheres on the Large Plasma Device at the University of California, Los Angeles. In the experiment, a high-repetition rate (1 Hz), nanosecond laser is used to drive a fast-moving, collisionless plasma that expands into the field generated by a pulsed magnetic dipole embedded into a background plasma and magnetic field. The high-repetition rate enables the acquisition of time-resolved volumetric data of the magnetic and electric fields to characterize magnetic reconnection and calculate the reconnection rate. We notably observe the formation of Hall fields associated with reconnection. Particle-in-cell simulations reproducing the experimental results were performed to study the microphysics of the interaction. By analyzing the generalized Ohm’s law terms, we find that the electron-only reconnection is driven by kinetic effects through the electron pressure anisotropy. These results are compared to recent satellite measurements that found evidence of magnetic reconnection near the lunar surface.

Astronomy & Astrophysics↗
DOE OSTI2024

Ad-Mat: Adaptations of Mature Manufacturing Strategies for Accelerated Redox Flow Battery Deployment

The concept of the Ad-Mat approach is to leverage existing adjacent markets across a broad scope of technologies in order to reduce the manufacturing learning curve and ultimately accelerate redox flow battery (RFB) deployment at scale. Lithium-ion batteries (LIBs) are currently the dominant energy storage technology, and they came to technological maturity under unique market conditions when there was no meaningful competition in the consumer electronic and electric vehicle (EV) space. Today, alternative chemistries that may be technologically better-suited for long-duration storage applications are experiencing a high barrier to entry. This is in large part due to the substantial bias towards the scaled-up production and supply chain that now exists for LIBs. In the case of RFBs in particular, numerous analyses have suggested that RFBs should theoretically have a much lower system cost than LIBs - however, this relies on a mature and competitive manufacturing landscape, which has been extremely challenging to achieve for both flow batteries and other LIB competitors. At the moment, LIB alternatives tend to have isolated small-scale manufacturing pathways, which preclude the economies of scale that would be required to compete with the mature LIB industry. In the present state of the industry, niche manufacturing tools and approaches have evolved to support each alternative technology, such that there is substantial replication and duplication in effort. Continuing to pursue a strategy of isolated manufacturing processes/approaches for each LIB-alternative may never allow for at-scale deployment. In order for RFBs to meaningfully compete with LIBs in the realm of LDES, a new disruptive approach based on cross-industry learning and coordination is needed - and this is exactly what our Ad-Mat concept aims to tackle. In this re-envisioned manufacturing landscape, tools and processes from mature industries can be adapted and deployed across the range of alternative energy storage technologies. Adapting tools, equipment, processes, and industrial learning from mature industries to meet the technological requirements of RFBs would open new markets for existing OEMs in adjacent industries, would prevent unnecessary duplication and re-development, would improve efficiency across the manufacturing chain, and would ultimately support reduced costs and accelerated deployment of RFBs at scale.

adaptive manufacturing↗
DOE OSTI2024

AuriDESI: mock catalogues for the DESI Milky Way Survey

The Dark Energy Spectroscopic Instrument Milky Way Survey (DESI MWS) will explore the assembly history of the Milky Way by characterizing remnants of ancient dwarf galaxy accretion events and improving constraints on the distribution of dark matter in the outer halo. We present mock catalogues that reproduce the selection criteria of MWS and the format of the final MWS data set. These catalogues can be used to test methods for quantifying the properties of stellar halo substructure and reconstructing the Milky Way’s accretion history with the MWS data, including the effects of halo-to-halo variance. The mock catalogues are based on a phase-space kernel expansion technique applied to star particles in the Auriga suite of six high-resolution lambda-cold dark matter magnetohydrodynamic zoom-in simulations. They include photometric properties (and associated errors) used in DESI target selection and the outputs of the MWS spectral analysis pipeline (radial velocity, metallicity, surface gravity, and temperature). They also include information from the underlying simulation, such as the total gravitational potential and information on the progenitors of accreted halo stars. We discuss how the subset of halo stars observable by MWS in these simulations corresponds to their true content and properties. These mock Milky Ways have rich accretion histories, resulting in a large number of substructures that span the whole stellar halo out to large distances and have substantial overlap in the space of orbital energy and angular momentum.

dynamics↗
DOE OSTI2025

Efficient sampling of free energy landscapes with functions in Sobolev spaces

Molecular simulations of biological and physical phenomena generally involve sampling complicated, rough energy landscapes characterized by multiple local minima. In this work, we introduce a new family of methods for advanced sampling that draw inspiration from functional representations used in machine learning and approximation theory. As shown here, such representations are particularly well suited for learning free energies using artificial neural networks. As a system evolves through phase space, the proposed methods gradually build a model for the free energy as a function of one or more collective variables, from both the frequency of visits to distinct states and generalized force estimates corresponding to such states. Implementation of the methods is relatively simple and, more importantly, for the representative examples considered in this work, they provide computational efficiency gains of up to several orders of magnitude over other widely used simulation techniques.

Approximation theory↗
DOE OSTI2024

Nanoscale structural correlations in a model cuprate superconductor

Understanding the extent and role of inhomogeneity is a pivotal challenge in the physics of cuprate superconductors. While it is known that structural and electronic inhomogeneity is prevalent in the cuprates, it has proven difficult to disentangle compound-specific features from universally relevant effects. Here, in this study, we combine advanced neutron and x-ray diffuse scattering with numerical modeling to obtain insight into bulk structural correlations in HgBa 2 ⁢ CuO 4+δ . This cuprate exhibits a high optimal transition temperature of nearly 100 K, pristine charge-transport behavior, and a simple average crystal structure without long-range structural instabilities, and is therefore uniquely suited for investigations of intrinsic inhomogeneity. We uncover diffuse reciprocal-space patterns that correspond to prominent nanoscale correlations of atomic displacements perpendicular to the CuO 2 planes. The real-space nature of the correlations is revealed through three-dimensional pair distribution function analysis and complementary numerical refinement. We find that relative displacements of ionic and CuO 2 layers play a crucial role, and that the structural inhomogeneity is not directly caused by the presence of conventional point defects. The observed correlations are therefore intrinsic to HgBa 2 ⁢ CuO 4+δ , and thus likely important for the physics of cuprates more broadly. It is possible that the structural correlations are closely related to the unusual superconducting fluctuations and Mott-localization in these complex oxides. As advances in scattering techniques yield increasingly comprehensive data, the experimental and analysis tools developed here for large volumes of diffuse scattering data can be expected to aid future investigations of a wide range of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Evaluation of CMIP6 Streamflow in the Arctic

Earth system models (ESMs) serve as the primary basis for projecting future streamflow changes, but they are biased in terms of the their ability to reproduce historical observations of streamflow. Rigorous downscaling and bias-correction procedures, which are time-consuming and introduce uncertainties, are commonly used to address these biases in streamflow or runoff. However, the applicable limits of streamflow projections remain largely untested through direct comparisons with observations. In this work, we compare historical streamflow time series observations with a suite of Coupled Model Intercomparison Project phase 6 (CMIP6) ESMs to assess the space and time scales at which each ESM represents historic streamflow observations. We focus our analysis on streamflow across the Arctic given the higher degree of warming experienced over this region, underscoring its importance for understanding the future changes. A series of metrics—volume, seasonality, extreme capturing streamflow variability, drought, and flooding is tested to assess ESM simulation skill for total events and overall distributions. Our results indicate that although improvements are necessary in ESM runoff and streamflow projections, the use of temporal averaging and targeting the best-fit model for comparison to observations when a suite of ESMs is considered can provide robust streamflow projections. Moreover, this work provides a basis for contextualizing the limits of ESM applicability for studies aiming to assess streamflow in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Real-space Kohn–Sham density functional theory for complex energy applications

Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.

Zhang, Zeyi↗