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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Fluctuations analysis of spin susceptibility: Néel ordering revisited in dynamical mean field theory

Here in this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has been investigated extensively in the literature, a comprehensive understanding of the impact of the different one- and, in particular, two-particle local correlation functions of DMFT on the AF transition temperature is still missing. We have, hence, performed a fluctuation analysis of T N with respect to different local bosonic fluctuations (charge, spin, particle-particle) contained in the two-particle vertex of DMFT. Our results indicate that, beyond weak coupling, the screening of the DMFT vertex by local fluctuations leads to an enhancement of T N with respect to a random phase approximation (RPA) like calculation where this vertex is replaced by the bare interaction. The overall suppression of T N in DMFT with respect to RPA is then solely due to the incoherence introduced by the DMFT self-energy in the one-particle Green's functions. This illustrates the Janus-faced role of the local moment formation in the DMFT solution of the Hubbard model, which leads to completely opposite effects in the one- and two-particle correlation functions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Sparse Bayesian mass mapping with uncertainties: local credible intervals

ABSTRACT Until recently, mass-mapping techniques for weak gravitational lensing convergence reconstruction have lacked a principled statistical framework upon which to quantify reconstruction uncertainties, without making strong assumptions of Gaussianity. In previous work, we presented a sparse hierarchical Bayesian formalism for convergence reconstruction that addresses this shortcoming. Here, we draw on the concept of local credible intervals (cf. Bayesian error bars) as an extension of the uncertainty quantification techniques previously detailed. These uncertainty quantification techniques are benchmarked against those recovered via Px-MALA – a state-of-the-art proximal Markov chain Monte Carlo (MCMC) algorithm. We find that, typically, our recovered uncertainties are everywhere conservative (never underestimate the uncertainty, yet the approximation error is bounded above), of similar magnitude and highly correlated with those recovered via Px-MALA. Moreover, we demonstrate an increase in computational efficiency of $\mathcal {O}(10^6)$ when using our sparse Bayesian approach over MCMC techniques. This computational saving is critical for the application of Bayesian uncertainty quantification to large-scale stage IV surveys such as LSST and Euclid.

Price, M. A.↗
DOE OSTI2026

Velocity-space Origins of the Pressure–Strain Interaction in Multipopulation Distributions and Its Application to Magnetic Reconnection

A forefront research question is how energy evolves in weakly collisional plasmas for which departures from local thermodynamic equilibrium (LTE) are significant. The standard approach is studying the terms in the non-LTE energy evolution equation derived by taking the second moment of the Boltzmann equation, but the resultant fluid metrics do not retain information about which particles at which velocities drive energy evolution. A widely studied channel for internal energy density evolution is the pressure–strain interaction. Here, we employ the kinetic pressure–strain, a phase-space diagnostic whose velocity-space integral recovers the pressure–strain interaction to disambiguate the contributions to the pressure–strain interaction from disparate particle populations in composite phase-space densities. We develop phase-space analogs of the pressure–strain interaction decompositions to provide the phase-space origins of normal versus sheared flow. We introduce the “kinetic strain-rate” tensor, the phase-space analog of the strain-rate tensor, which we argue is needed to interpret the phase-space origins of the pressure–strain interaction. To demonstrate the utility of these quantities, we investigate them for composite electron distributions near the electron diffusion region in two-dimensional particle-in-cell simulations of antiparallel symmetric magnetic reconnection. We find that the phase-space-based diagnostics isolate the roles of distinct populations. These results contribute to a growing body of work providing new methods for quantifying phase-space energy evolution for a broad array of processes, from magnetic reconnection to collisionless shocks and turbulence, opening new pathways for answering longstanding problems of particle energization in weakly collisional plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The influence of LiH and TiH 2 on hydrogen storage in MgB 2 I: Promotion of bulk hydrogenation at reduced temperature

Mg(BH 4 ) 2 is an attractive hydrogen storage material, owing to its high gravimetric capacity of 14.9 wt %. However, the dehydrogenated material MgB 2 is very difficult to rehydrogenate, requiring excessive pressures and temperatures. Here we report the influence of LiH and TiH 2 on hydrogen storage reactions involving Bulk MgB 2 using XRD, XAS, FTIR and NMR. In ball-milled mixtures of LiH/MgB 2 , the LiH loses crystallinity but remains undissociated, forming a weakly bound complex with MgB 2 . The weak interactions produce minor variations in the local electronic structure at B and Mg, but do not markedly affect the underlying MgB 2 hexagonal crystal structure. No evidence is found for a mixed-metal boride Mg 1-x Li x B 2 in the as-prepared LiH/MgB 2 materials. The presence of LiH dramatically improves the hydrogenation of MgB 2 at 700 bar, forming borohydride 100 °C below the minimum hydrogenation temperature of pure MgB 2 and without the formation of undesirable intermediates such as [B 3 H 8 ] - , [B 10 H 10 ] 2- or [B 12 H 12 ] 2- . Evidence is reported for a mixed-metal borohydride of the type Mg (3-x)/2 Li x (BH 4 ) 3 produced by the hydrogenation. Subsequent desorption is also improved compared to pure Mg(BH 4 ) 2 and LiBH 4 , showing single-step hydrogen release up to ~8 wt% by 380 °C, whereas Mg(BH 4 ) 2 and LiBH 4 still retain significant amounts of hydrogen at this temperature. The material produced by desorption contains both MgB 2 and Mg metal, revealing the original LiH/MgB 2 system is not fully reversible. In contrast to LiH, TiH 2 is essentially inert when ball-milled with MgB 2 , and high-pressure hydrogenation leaves only unreacted TiH 2 and MgB 2 . Thus, added TiH 2 provides no benefit to MgB 2 hydrogenation.

08 HYDROGEN↗
DOE OSTI2021

Quantum Sensing of Electron Transfer Pathways in Natural Photosynthesis Using Time-Resolved High-Field Electron Paramagnetic Resonance/Electron–Nuclear Double Resonance Spectroscopy

Photosynthetic integral membrane reaction center (RC) proteins capture and convert sunlight into chemical energy via efficient charge separation achieved through a series of rapid, photoinitiated electron transfer steps. These fast electron transfers create an entangled spin qubit (radical) pair that contains detailed information about the weak magnetic interactions, structure, and dynamics of localized protein environments involved in charge separation events. In this work, we investigate how these entangled electron spin qubits interact with nuclear spins of the protein environment using the high spectral resolution of 130 GHz electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR). Spectroscopic interrogation enabled the observation and probing of protons located in the electron transfer pathway between the membrane-spanning electron pair P + Q A - (where P + is the primary donor, a special pair of bacteriochlorophylls, and Q A is the primary quinone acceptor) in the bacterial RC. Spectroscopic analysis reveals hydrogen-bonding interactions involved in regulating the route that light-induced electrons travel through the RC protein during charge separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamical downfolding for localized quantum states

We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are evaluated using many-body perturbation theory. We outline the strategy on how to take the dynamical effects into account by going beyond the static limit approximation. Further, we introduce an efficient stochastic implementation that enables treating the host environment with a large number of electrons at a minimal computational cost. For a small explicitly correlated subspace, the dynamical effects are critical. We demonstrate the methodology by reproducing optical excitations in the negatively charged NV center defect in diamond, that agree with experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mapping brucellosis risk in Kenya and its implications for control strategies in sub-Saharan Africa

In Sub-Saharan Africa (SSA), effective brucellosis control is limited, in part, by the lack of long-term commitments by governments to control the disease and the absence of reliable national human and livestock population-based data to inform policies. Therefore, we conducted a study to establish the national prevalence and develop a risk map for Brucella spp. in cattle to contribute to plans to eliminate the disease in Kenya by the year 2040. We randomly generated 268 geolocations and distributed them across Kenya, proportionate to the area of each of the five agroecological zones and the associated cattle population. Cattle herds closest to each selected geolocation were identified for sampling. Up to 25 cattle were sampled per geolocation and a semi-structured questionnaire was administered to their owners. We tested 6,593 cattle samples for Brucella immunoglobulin G (IgG) antibodies using an Enzyme-linked immunosorbent assay (ELISA). We assessed potential risk factors and performed spatial analyses and prevalence mapping using approximate Bayesian inference implemented via the integrated nested Laplace approximation (INLA) method. The national Brucella spp. prevalence was 6.8% (95% CI: 6.2–7.4%). Exposure levels varied significantly between agro-ecological zones, with a high of 8.5% in the very arid zone with the lowest agricultural potential relative to a low of 0.0% in the agro-alpine zone with the highest agricultural potential. Additionally, seroprevalence increased with herd size, and the odds of seropositivity were significantly higher for females and adult animals than for males or calves. Similarly, animals with a history of abortion, or with multiple reproductive syndromes had higher seropositivity than those without. At the herd level, the risk of Brucella spp. transmission was higher in larger herds, and herds with a history of reproductive problems such as abortion, giving birth to weak calves, or having swollen testes. Geographic localities with high Brucella seroprevalence occurred in northern, eastern, and southern regions of Kenya all primarily characterized by semi-arid or arid agro-ecological zones dominated by livestock pastoralism interspersed with vast areas with mixed livestock-wildlife systems. The large spatial extent of our survey provides compelling evidence for the widespread geographical distribution of brucellosis risk across Kenya in a manner easily understandable for policymakers. Our findings can provide a basis for risk-stratified pilot studies aiming to investigate the cost-effectiveness and efficacy of singular and combined preventive intervention strategies that seek to inform Kenya’s Brucellosis Control Policy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Generation of mean flows in rotating anisotropic turbulence: The case of solar near-surface shear layer

Results from helioseismology indicate that the radial gradient of the rotation rate in the near-surface shear layer (NSSL) of the Sun is independent of latitude and radius. Theoretical models using the mean-field approach have been successful in explaining this property of the NSSL, while global direct or large-eddy magnetoconvection models have so far been unable to reproduce this. We investigate the reason for this discrepancy by measuring the mean flows, Reynolds stress, and turbulent transport coefficients under conditions mimicking those in the solar NSSL. Simulations with as few ingredients as possible to generate mean flows were studied. These ingredients are inhomogeneity due to boundaries, anisotropic turbulence, and rotation. The parameters of the simulations were chosen such that they matched the weakly rotationally constrained NSSL. The simulations probe locally Cartesian patches of the star at a given depth and latitude. The depth of the patch was varied by changing the rotation rate such that the resulting Coriolis numbers covered the same range as in the NSSL. We measured the turbulent transport coefficient relevant for the nondiffusive (Λ-effect) and diffusive (turbulent viscosity) parts of the Reynolds stress and compared them with predictions of current mean-field theories. A negative radial gradient of the mean flow is generated only at the equator where meridional flows are absent. At other latitudes, the meridional flow is comparable to the mean flow corresponding to differential rotation. We also find that the meridional components of the Reynolds stress cannot be ignored. Additionally, we find that the turbulent viscosity is quenched by rotation by about 50% from the surface to the bottom of the NSSL. Our local simulations do not validate the explanation for the generation of the NSSL from mean-field theory where meridional flows and stresses are neglected. However, the rotational dependence of the turbulent viscosity in our simulations agrees well with theoretical predictions. Moreover, our results agree qualitatively with global convection simulations in that an NSSL can only be obtained near the equator.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Spontaneous Hall effect enhanced by local Ir moments in epitaxial Pr 2 Ir 2 O 7 thin films

Rare-earth pyrochlore iridates ( RE 2 Ir 2 O 7 ) consist of two interpenetrating cation sublattices, the RE with highly frustrated magnetic moments, and the iridium with extended conduction orbitals significantly mixed by spin-orbit interactions. The coexistence and coupling of these two sublattices create a landscape for discovery and manipulation of quantum phenomena such as the topological Hall effect, massless conduction bands, and quantum criticality. Thin films allow extended control of the material system via symmetry-lowering effects such as strain. While bulk Pr 2 Ir 2 O 7 shows a spontaneous hysteretic Hall effect below 1.5 K, we observe the effect at elevated temperatures up to 15 K in epitaxial thin films on (111) yttria-stabilized zirconia (YSZ) substrates synthesized via solid-phase epitaxy. Similar to the bulk, the lack of observable long-range magnetic order in the thin films points to a topological origin. We use synchrotron-based element-specific x-ray diffraction and x-ray magnetic circular dichroism to compare powders and thin films to attribute the spontaneous Hall effect in the films to localization of the Ir moments. Further, we link the thin-film Ir local moments to lattice distortions absent in the bulklike powders. We conclude that the elevated-temperature spontaneous Hall effect is caused by the topological effect originating either from the Ir or Pr sublattice, with interaction strength enhanced by the Ir local moments. This spontaneous Hall effect with weak net moment highlights the effect of vanishingly small lattice distortions as a means to discover topological phenomena in metallic frustrated magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observational study of the South American low-level jet during the SALLJEX

The South American Low-Level Jet (SALLJ) east of the Andes is a narrow maximum northerly wind present just above the boundary layer. It is an important component of the tropical-extratropical exchange of heat and moisture in South America and favors deep moist convection in Southeastern South America (SESA). In the present study, the SALLJ characteristics during the 2002-2003 summer season are investigated using upper-air measurements collected during the SALLJ Experiment (SALLJEX). At most stations, the highest wind speed was observed below 3000 m between 06 and 12 UTC, mainly in association with a maximization of the northerly component of the wind while the zonal component reached its minimum. Here, an increase in the maximum wind speed from 10°S to Santa Cruz de la Sierra’s latitude and from there a weakening southward was found throughout the SALLJEX network. Additionally, SALLJEX observations allowed to locate SALLJ core purely from observations in a region just east of the Andes in agreement with previous studies. A new localized kinematic classification was developed and applied in this study to analyze the relationship between the SALLJ intensity and the thermodynamic properties of the lower layers of the atmosphere. Weak, moderate, and strong SALLJ categories were defined with a local threshold of the northerly wind speed maximum at each station. The strongest SALLJs were frequently observed at nighttime, while weaker SALLJs were likely to occur at any time of the day. A stabilization of the nocturnal boundary layer was observed between weak and moderate cases whereas a destabilization between moderate and strong cases were found near the time of the wind speed maximum (06 UTC) at Santiago del Estero and Resistencia stations. A deepening of the convective boundary layer and an increase of its mean temperature between weak and strong category during the previous afternoon to nocturnal SALLJs, reveal a possible contribution to the mechanisms that generate the maximum wind speed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Dislocation contrast on X-ray topographs under weak diffraction conditions

The contrast of dislocations in 4H-SiC crystals shows distinctive features on grazing-incidence X-ray topographs for diffraction at different positions on the operative rocking curve. Ray-tracing simulations have previously been successfully applied to describe the dislocation contrast at the peak of a rocking curve.The present work shows that the dislocation images observed under weak diffraction conditions can also be simulated using the ray-tracing method. Furthermore, these simulations indicate that the contrast of the dislocations is dominated by orientation contrast. Analysis of the effective misorientation reveals that the dislocation contrast in weak-beam topography is more sensitive to the local lattice distortion, consequently enabling information to be obtained on the dislocation sense which cannot be obtained from the peak.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The cosmological bootstrap: inflationary correlators from symmetries and singularities

Scattering amplitudes at weak coupling are highly constrained by Lorentz invariance, locality and unitarity, and depend on model details only through coupling constants and the particle content of the theory. For example, four-particle amplitudes are analytic for contact interactions and have simple poles with appropriately positive residues for tree-level exchange. In this paper, we develop an understanding of inflationary correlators which parallels that of flat-space scattering amplitudes. Specifically, we study slow-roll inflation with weak couplings to extra massive particles, for which all correlation functions are controlled by an approximate conformal symmetry on the boundary of the spacetime. After systematically classifying all possible contact terms in de Sitter space, we derive an analytic expression for the four-point function of conformally coupled scalars mediated by the tree-level exchange of massive scalars. Conformal symmetry implies that the correlator satisfies a pair of differential equations with respect to spatial momenta, encoding bulk time evolution in purely boundary terms. The absence of unphysical singularities (and the correct normalization of physical ones) completely fixes this correlator. Moreover, a “spin-raising” operator relates it to the correlators associated with the exchange of particles with spin, while “weight-shifting” operators map it to the four-point function of massless scalars. We explain how these de Sitter four-point functions can be perturbed to obtain inflationary three-point functions. Using our formalism, we reproduce many classic results in the literature, such as the three-point function of slow-roll inflation, and provide a complete classification of all inflationary three- and four-point functions arising from weakly broken conformal symmetry. Remarkably, the inflationary bispectrum associated with the exchange of particles with arbitrary spin is completely characterized by the soft limit of the simplest scalar-exchange four-point function of conformally coupled scalars and a series of contact terms. Finally, we demonstrate that the inflationary correlators contain flat-space scattering amplitudes via a suitable analytic continuation of the external momenta, which can also be directly connected with the signals for particle production seen in the squeezed limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Clarification of creep deformation mechanism in heat-affected zone of 9Cr steels with In Situ experiments

This work quantified nonuniform creep deformation across the heterogeneous heat-affected zone (HAZ) of Grade 91 steel with sophisticated experiments, including an electric-thermal finite element model–assisted Gleeble thermomechanical simulation and a high-temperature creep testing with in situ digital image correlation (DIC). High temperature creep properties of HAZ sub-zones were quantitatively measured by the DIC. Furthermore, by utilizing peak temperature, hardness, local creep strain, and underlying microstructures, creep deformation mechanisms in HAZ were further understood. DIC measurements reveal a creep-vulnerable zone (CVZ) exposed to a peak temperature of 932°C (close to A C3 ) in the intercritical HAZ experienced the fastest creep strength degradation instead of the soft zone with the lowest hardness prior to creep. The significantly reduced precipitation strengthening from misplacement of undissolved and coarsened M 23 C 6 carbides led to a faster recrystallization of tempered martensite in the CVZ. Weak untransformed tempered martensite (ferrite grains) stabilized by local Cr enrichment from dissolved M 23 C 6 also harmed the CVZ's creep resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing many-body localization on a noisy quantum computer

A disordered quantum system of interacting particles exhibits localized behavior when the disorder is large compared to the interaction strength. Studying this phenomenon on a quantum computer with no, or limited, error correction is challenging because even weak coupling to a thermal environment destroys most signatures of localization. Fortunately, spectral functions of local operators are known to contain features that can survive the presence of noise. In these spectra, discrete peaks and a soft gap at low frequencies compared to the thermal phase indicate localization. Here, we present the computation of spectral functions on a trapped-ion quantum computer for a one-dimensional Heisenberg model with disorder. Further, we design an error-mitigation technique which is effective at removing the noise from the measurement allowing clear signatures of localization to emerge as the disorder increases. Furthermore, we show that spectral functions can serve as a robust and scalable diagnostic of many-body localization on current and future generations of quantum computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Mass of a weakly measured photon

Bohmian mechanics has garnered significant attention as an interpretation of quantum theory since the paradigmatic experiments which inferred the average trajectories of photons in the nonrelativistic regime. These experiments were largely motivated by Wiseman's formulation of Bohmian mechanics, which grounded these trajectories in weak measurements. Recently, Wiseman's framework was extended to the relativistic regime by expressing the velocity field of single photons in terms of weak values of the photon energy and momentum. Here, we propose an operational, weak value-based definition for the Bohmian “local mass” of relativistic single particles. For relativistic wave functions satisfying the scalar Klein-Gordon equation, this mass coincides with the effective mass defined by de Broglie in his relativistic pilot-wave theory, a quantity closely connected with the quantum potential that is responsible for Bohmian trajectory self-bending and the anomalous photoelectric effect. Here, we demonstrate the relationship between the photon trajectories and the mass in an interferometric setup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Local structure study on magnetostrictive material Tb 1–x Dy x Fe 2

Tb 1–x Dy x Fe 2 system has attracted more research interest due to the large magnetostrictive effect. The crystal structures and physical properties have been well studied, but research studies on their local structures are still rare. As such, in this work, the local structure of Tb 1–x Dy x Fe 2 samples was studied using the pair distribution function and x-ray absorption spectroscopy techniques. The results demonstrate that the system owns the same local crystal symmetry with its average structure in the ferromagnetic phase, and the crystal lattice of the system is more ordered with increasing Dy content, indicating that the Dy-rich tetragonal phase is more stable than the Tb-rich rhombohedral phase. The different roles of metallic bonds in affecting the crystal lattice are presented. The weak Fe 1 –Fe 2 bonds influenced by the local environment such as local stress from randomly distributed nanodomains could originate the anomalies in the lattice, resulting in the more ordered and stable Dy-rich phase than the Tb-rich phase.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Co-, Ni- and Fe-rich grain-boundary phases enhance creep resistance in θ'-strengthened Al-Cu alloys

Here, microstructural evolution and creep response were investigated in the cast Al-5.0Cu-0.3Mn-0.2Zr (wt.%) alloy with and without addition of slow-diffusing, intermetallic-forming elements Fe, Ni, or Co. Baseline Al-5.0Cu-0.3Mn-0.2Zr alloy exhibits high creep resistance at 300 °C, up to ~75 MPa, which is attributed to high-aspect-ratio, intragranular θ'-Al 2 Cu precipitates that effectively suppress dislocation climb. However, θ'-Al 2 Cu precipitate-free zones form along grain boundaries upon heat treatment, whose extent is amplified during subsequent creep. Such weak regions experience dislocation creep, leading to strain localization and acceleration of grain-boundary sliding. Adding Ni and Co, individually or in combination, leads to the formation of grain-boundary precipitates (Al 9 Co 2 , Al 3 Ni 2 ) which are resistant to coarsening, thus suppressing the formation of θ'-Al 2 Cu precipitate-free zones. This microstructure provides high creep resistance at stresses up to 75–80 MPa, with strain rates much lower than in unmodified Al-5.0Cu-0.3Mn-0.2Zr. Adding Fe, which results in extensive decoration of grain boundaries with coarsening-resistant Al 7 Cu 2 Fe, and then increasing the Cu content to compensate for the Cu loss to this new phase, leads to a new Al-7.4Cu-1.6Fe-0.3Mn-0.2Zr alloy with creep resistance at 300 °C that surpasses known cast aluminum alloys. Adding Fe to improve the creep resistance of Al-Cu alloys is both cost-effective and sustainable. Our findings offer guidelines applicable to various alloy systems on controlling the evolution of precipitate-free zones and its ensuing effects on creep deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

The numerical integration of the exchange–correlation (XC) potential is one of the primary computational bottlenecks in Gaussian basis set Kohn–Sham density functional theory (KS-DFT). To achieve optimal performance and accuracy, care must be taken in this numerical integration to preserve local sparsity as to allow for near linear weak scaling with system size. This leads to an integration scheme with several performance critical kernels which must be hand optimized for each architecture of interest. As the set of available accelerator hardware goes more diverse, a key challenge for developers of KS-DFT software is to maintain performance portability across a wide range of computational architectures. In this article, we examine a modular software design pattern which decouples the implementation details of performance critical kernels from the expression of high-level algorithmic workflows in a device-agnostic language such as C++; thus allowing for developers to target existing and emerging accelerator hardware within a single code base. We consider the efficacy of such a design pattern in the numerical integration of the XC potential by demonstrating its ability to achieve performance portability across a set of accelerator architectures which are representative of those on current and future U.S. Department of Energy Leadership Computing Facilities.

97 MATHEMATICS AND COMPUTING↗