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DOE OSTI2021

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

The predictive power of density functional theory for materials properties can be improved without increasing the overall computational complexity by extending the generalized gradient approximation (GGA) for electronic exchange and correlation to density functionals depending on the electronic kinetic energy density in addition to the charge density and its gradient, resulting in a meta-GGA. Here, we propose an empirical meta-GGA model that is based both on physical constraints and on experimental and quantum chemistry reference data. Overall, the resulting optimized meta-GGA MCML yields improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions of existing meta-GGA approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Suppression of superconducting parameters by correlated quasi-two-dimensional magnetic fluctuations

In this work, we consider a clean layered magnetic superconductor in which a continuous magnetic transition takes place inside a superconducting state. We assume that the exchange interaction between superconducting and magnetic subsystems is weak so that superconductivity is not destroyed at the magnetic transition. A representative example of such material is Rb Eu Fe 4 As 4 . We investigate the suppression of the superconducting gap and superfluid density by correlated magnetic fluctuations in the vicinity of the magnetic transition. The influence of nonuniform exchange field on superconducting parameters is very sensitive to the relation between the magnetic correlation length ξ h and superconducting coherence length ξ s defining the ‘scattering’ ( ξ h < ξ s ) and ‘smooth’ ( ξ h > ξ s ) regimes. As a small uniform exchange field does not affect the superconducting gap and superfluid density at zero temperature, smoothening of the spatial variations of the exchange field reduces its effects on these parameters. We develop a quantitative description of this ‘scattering-to-smooth’ crossover for the case of quasi-two-dimensional magnetic fluctuations realized in Rb Eu Fe 4 As 4 . Since the magnetic-scattering energy scale is comparable with the gap in the crossover region, the standard quasiclassical approximation is not applicable and full microscopic treatment is required. We find that the corrections to both the gap and superfluid density increase proportionally to ξ h until it remains much smaller than ξ s . In the opposite limit, when the correlation length exceeds the coherence length both parameters have much weaker dependence on ξ h . Moreover, the gap correction may decrease with increasing of ξ h in the immediate vicinity of the magnetic transition if it is located at temperature much lower than the superconducting transition. We also find that the crossover between the two regimes is unexpectedly broad: The standard scattering approximation becomes sufficient only when ξ h is substantially smaller than ξ s .

36 MATERIALS SCIENCE↗

NASA NTRS2001

Investigation of the Polytropic Relationship Between Density and Temperature Within Interplanetary Coronal Mass Ejections Using Numerical Simulations

Single-point spacecraft measurements within coronal mass ejections (CMEs) often exhibit a negative correlation between electron density and temperature. At least two opposing interpretations have been suggested for this relationship. If, on one hand, these single spacecraft observations provide direct measures of the polytropic properties of the plasma, then they imply that the polytropic index for the electrons gamma(sub e) is often < 1. Moreover, since the electrons carry the bulk of the pressure (via their significantly higher temperature), this further implies that the dynamics of CME evolution are dominated by an effective polytropic index gamma(sub e)ff < 1. On the other hand, gamma < 1 implies that as the ejecta propagate away from the Sun and expand, they also heat up; a result clearly at odds with in situ observations. In contrast to these CME intervals, many studies have shown that the quiescent solar wind exhibits a positive correlation between electron density and temperature, suggesting that gamma(sub e) > 1. In this study we simulate the evolution of a variety of CME-like disturbances in the solar wind using a one-dimensional, single-fluid model, to address the interpretation of the relationship between electron density and temperature within CMEs at fixed locations in space. Although we strictly impose a polytropic relationship (with gamma = constant) throughout our simulations, we demonstrate that a variety of correlations can exist between density and temperature at fixed points. Furthermore, we demonstrate that the presence of only local uncorrelated random fluctuations in density and temperature can produce a negative correlation. Consequently, we conclude that these single-point observations of negative correlations between electron density and temperature cannot be used to infer the value of gamma(sub e). Instead, we suggest that entropy variations, together with the plasma's tendency to achieve pressure balance with its surroundings, are responsible for the observed profiles.

Riley, Pete↗

DOE OSTI2022

Real-space visualization of short-range antiferromagnetic correlations in a magnetically enhanced thermoelectric

Short-range magnetic correlations can significantly increase the thermopower of magnetic semiconductors, representing a noteworthy development in the decades-long effort to develop high-performance thermoelectric materials. Here, we reveal the nature of the thermopower-enhancing magnetic correlations in the antiferromagnetic semiconductor MnTe. Using magnetic pair distribution function analysis of neutron scattering data, we obtain a detailed, real-space view of robust, nanometer-scale, antiferromagnetic correlations that persist into the paramagnetic phase above the Neel temperature $T_N$ = 307 K. In this work, the magnetic correlation length in the paramagnetic state is significantly longer along the crystallographic c axis than within the ab plane, pointing to anisotropic magnetic interactions. Ab initio calculations of the spin-spin correlations using density functional theory in the disordered local moment approach reproduce this result with quantitative accuracy. These findings constitute the first real-space picture of short-range spin correlations in a magnetically enhanced thermoelectric and inform future efforts to optimize thermoelectric performance by magnetic means.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The Aemulus Project. VI. Emulation of Beyond-standard Galaxy Clustering Statistics to Improve Cosmological Constraints

Abstract There is untapped cosmological information in galaxy redshift surveys in the nonlinear regime. In this work, we use the Aemulus suite of cosmological N -body simulations to construct Gaussian process emulators of galaxy clustering statistics at small scales (0.1–50 h −1 Mpc) in order to constrain cosmological and galaxy bias parameters. In addition to standard statistics—the projected correlation function w p ( r p ), the redshift-space monopole of the correlation function ξ 0 ( s ), and the quadrupole ξ 2 ( s )—we emulate statistics that include information about the local environment, namely the underdensity probability function P U ( s ) and the density-marked correlation function M ( s ). This extends the model of Aemulus III for redshift-space distortions by including new statistics sensitive to galaxy assembly bias. In recovery tests, we find that the beyond-standard statistics significantly increase the constraining power on cosmological parameters of interest: including P U ( s ) and M ( s ) improves the precision of our constraints on Ω m by 27%, σ 8 by 19%, and the growth of structure parameter, f σ 8 , by 12% compared to standard statistics. We additionally find that scales below ∼6 h −1 Mpc contain as much information as larger scales. The density-sensitive statistics also contribute to constraining halo occupation distribution parameters and a flexible environment-dependent assembly bias model, which is important for extracting the small-scale cosmological information as well as understanding the galaxy–halo connection. This analysis demonstrates the potential of emulating beyond-standard clustering statistics at small scales to constrain the growth of structure as a test of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Characterization of Electronic Stress-Induced Changes in Multilayer MoS 2

Transition metal dichalcogenides like molybdenum disulfide (MoS 2 ) are compelling for next-generation electronic devices. In this work, we investigate the impact of electronic stress on MoS 2 to illustrate that observational and phenomenological information on multiple devices can be useful to describe changes in the device, and caution against the rationalization of paltry results as representative or correlative to device behavior. Here, we stress MoS 2 by applying a sustained 20 V DC bias to study the material’s response. Post-stress electronic characterization revealed nonuniform shifts in current–voltage (I–V) behavior alongside microscale changes. Complementary mechanical, spectroscopic, and scanning microwave impedance measurements showed that stress-induced features locally modulate stiffness, surface potential, Raman intensity, and charge carrier density. We correlated I–V behavior with morphological features (wrinkles, tears, folds, height) and device-level geometry (MoS 2 overlap with electrodes, channel area, contact length) on 50 test structures across five chips to move beyond anecdotal conclusions. We found no universal correlations before DC stress. However, device-level geometry was correlated with I–V behavior after DC stress, suggesting that electrode contacts play a more dominant role than morphology in determining performance. Delamination and thinning induced by DC stress led to localized reductions in charge carrier density within the affected regions. Further, delamination and thinning appear to map to I–V device performance in a few samples, but the correlation is lost when a larger sample size is considered. This suggests significant sample-to-sample variability in surface electronic states of the test structures. We also discuss how environmental factors introduced during fabrication may contribute to the observed heterogeneous device response. Progress will require high-resolution, multimodal analysis across many samples constructed under controlled, clean conditions. By building data sets that capture variability, we can better identify the true drivers of performance.

36 MATERIALS SCIENCE↗

DOE OSTI2020

First Evidence of Local E × B Drift in the Divertor Influencing the Structure and Stability of Confined Plasma near the Edge of Fusion Devices

The structure of the edge plasma in a magnetic confinement system has a strong impact on the overall plasma performance. Here we uncover for the first time a magnetic-field-direction dependent density shelf, i.e., local flattening of density radial profile near the magnetic separatrix, in high confinement plasmas with low edge collisionality in the DIII-D tokamak. The density shelf is correlated with a doubly peaked density profile near the divertor target plate, which tends to occur for operation with the ion BX∇B drift direction away from the X-point, as currently employed for DIII-D advanced tokamak scenarios. This double-peaked divertor plasma profile is connected via the EXB drifts, arising from a strong radial electric field induced by the radial electron temperature gradient near the divertor target. The drifts lead to the reversal of the poloidal flow above the divertor target, resulting in the formation of the density shelf. The edge density shelf can be also enhanced at higher heating power, preventing large, periodic bursts of the plasma, i.e. Edge-localized Modes, in the edge region, consistent with ideal magnetohydrodynamics calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

The Environments of Green Pea Galaxies. I. The KISS Sample

We present environmental analyses for 13 KPNO International Spectroscopic Survey Green Pea (GP) galaxies. These galaxies were discovered via their strong [O ιιι] emission in the redshift range 0.29 < z < 0.42, and they are undergoing a major burst of star formation. A primary goal of this study is to understand what role the environment plays in driving the current star formation activity. By studying the environments around these extreme star-forming galaxies, we can learn more about what triggers their star formation processes and how they fit into the narrative of galaxy evolution. Using the Hydra multifiber spectrograph on the WIYN 3.5 m telescope, we mapped out the galaxy distribution around each of the GPs (out to ~15 Mpc at the redshifts of the targets). Using three density analysis methodologies chosen for their compatibility with the geometry of our redshift survey, we categorized the galaxian densities of the GPs into different density regimes. We find that the GPs in our sample tend to be located in low-density environments. We find no correlation between the density and the SFRs seen in the GPs. We conclude that the environments the GPs are found in are likely not the driving factor behind their extreme star formation activity.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRSDate not supplied

Advanced Parametric Lobe Mixer Concepts for Internally Mixed Nozzles

A continuation of efforts to optimize a dual-stream lobe mixer for supersonic commercial flight are detailed, adding scarfing and scalloping features to a baseline lobe mixer previously optimized within a baseline parametric space. These "advanced features" are parameterized by four quantities: scarfing angle 𝜁, scallop height ℎ 𝑠 , scallop depth 𝑑 𝑠 , and scallop conic focal parameter 𝜌 𝑠 . Two baseline mixers, one parallel and one vortical, form the basis for an eighteen-case study to investigate the effects of each parameter in single-axis fashion. Aerodynamic performance is evaluated through velocity coefficient 𝐶 𝑉 . Moderate performance increases are seen with increasing scallop height and depth on the parallel mixer, and with increasing scarfing angle on the vortical mixer. Flowfield analysis is presented through visualization of axial and cross-stream vorticity development through the duct, as well as density variation. A correlation between axial vorticity and density variation decay was found, with earlier introduction of axial vorticity found to result in improved aerodynamic performance and potential noise suppression.

Lobe Mixer↗

DOE OSTI2020

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl - has been reinvestigated with state-of-the-art density functional theory. Specifically, the PBE-D3, PBE0-D3, and SCAN functionals have been employed to probe the impact of correlation and exchange approximations. Anticipating the findings, adding exact exchange improves the electronic structure, but simultaneously significantly reduces the Cl - polarizability, resulting in an over-structured Cl–O radial distribution function (RDF) and longer water H-bond lifetimes to Cl - . SCAN does not yield as much improvement in the energetics of Cl - relative to bulk water, but does result in a smaller reduction of the polarizability and thus a less structured Cl–O RDF, which agrees better with experiment. Special consideration is therefore warranted in assessing the impact of exchange on the energy, charge density, and the charge density response when designing and testing hybrid functionals for aqueous halide solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

Strong electron correlation plays an important role in transition-metal and heavy-metal chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many functional materials, but it provides a significant challenge for modern electronic structure theory. The treatment of strongly correlated systems usually requires a multireference method to adequately describe spin densities and near-degeneracy correlation. However, quantitative computation of dynamic correlation with multireference wave functions is often difficult or impractical. Multiconfiguration pair-density functional theory (MC-PDFT) provides a way to blend multiconfiguration wave function theory and density functional theory to quantitatively treat both near-degeneracy correlation and dynamic correlation in strongly correlated systems; it is more affordable than multireference perturbation theory, multireference configuration interaction, or multireference coupled cluster theory and more accurate for many properties than Kohn–Sham density functional theory. This perspective article provides a brief introduction to strongly correlated systems and previously reviewed progress on MC-PDFT followed by a discussion of several recent developments and applications of MC-PDFT and related methods, including localized-active-space MC-PDFT, generalized active-space MC-PDFT, density-matrix-renormalization-group MC-PDFT, hybrid MC-PDFT, multistate MC-PDFT, spin–orbit coupling, analytic gradients, and dipole moments. We also review the more recently introduced multiconfiguration nonclassical-energy functional theory (MC-NEFT), which is like MC-PDFT but allows for other ingredients in the nonclassical-energy functional. We discuss two new kinds of MC-NEFT methods, namely multiconfiguration density coherence functional theory and machine-learned functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Beyond the two-point correlation: Constraining primordial non-Gaussianity with density-perturbation moments

Constraining primordial non-Gaussianity (PNG) on the large-scale cosmic structure (LSS) is an important step in understanding properties of the early Universe, specifically in distinguishing between different inflationary models. Measuring PNG relies on evaluating the scale-dependent correlations in the density field. New summary statistics beyond the two- and three-point correlation functions in configuration space and their Fourier-space counterparts, the power- and bispectrum may provide increased sensitivity. We introduce a new method for extracting the PNG signal imprinted on the LSS by using the first three Gaussian moments of the normalized correlation in density perturbations, evaluated on varying distance scales. We aim to assess this method’s sensitivity to local PNG, parameterized by f NL . We performed spherical convolutions on a range of scales on dark-matter-halo simulations to measure the scale-dependent correlations in the density field. From these, we computed the first three moments and compared them to a model expectation vector, parameterized to the second power in f NL . Our method provides about 21% improvement in sensitivity to f NL with respect to using the two-point correlation function alone. Notably, we find that the second moment alone carries nearly as much constraining power as the mean, highlighting the potential of higher order statistics. Given its simplicity and efficiency, this framework is well suited for application to current and upcoming large-scale surveys such as the Dark Energy Spectroscopic Instrument (DESI).

early universe↗

NASA NTRS1986

Uncertainties in hot-wire measurements of compressible turbulent flows implied by comparisons with laser-induced fluorescence

A hot-wire anemometer and a new nonintrusive laser-induced fluorescence (LIF) technique are used to survey a Mach 2 turbulent boundary layer. The hot-wire anemometer's ability to accurately measure mass flux, temperature, and density fluctuations in a compressible flow is examined by comparing its results with those obtained using LIF. Several methods of hot-wire calibration are used, and the uncertainties in their measurements of various fluctuating flow parameters are determined. The results show that although a hot-wire operated at high overheat can measure mass flux fluctuations, temperature and density fluctuations are not determined accurately from such measurements. However, a hot-wire operated at multiple overheats can be used to measure static and total temperature fluctuations. The presence of pressure fluctuations and their correlation with density can prevent the use of hot-wire data to determine density fluctuations.

Mckenzie, R. L.↗

DOE OSTI2025

Superconductivity in the lightly doped Hubbard model on the cylindrical honeycomb lattice

Here, we have performed large-scale density-matrix renormalization group studies of the lightly doped Hubbard model on the honeycomb lattice on long three- and four-leg cylinders. We find that the ground state of the system upon lightly doping is consistent with that of a superconducting state with coexisting quasi-long-range superconducting and charge density wave orders. Both the superconducting and charge density wave correlations decay as a power law at long distances with corresponding exponents 𝐾 𝑠⁢𝑐 < 2 and 𝐾 𝑐 < 2. On the contrary, the spin-spin and single-particle correlations decay exponentially, although with relatively long correlation lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Strong electron-phonon coupling driven pseudogap modulation and density-wave fluctuations in a correlated polar metal

Abstract There is tremendous interest in employing collective excitations of the lattice, spin, charge, and orbitals to tune strongly correlated electronic phenomena. We report such an effect in a ruthenate, Ca 3 Ru 2 O 7 , where two phonons with strong electron-phonon coupling modulate the electronic pseudogap as well as mediate charge and spin density wave fluctuations. Combining temperature-dependent Raman spectroscopy with density functional theory reveals two phonons, B 2 P and B 2 M , that are strongly coupled to electrons and whose scattering intensities respectively dominate in the pseudogap versus the metallic phases. The B 2 P squeezes the octahedra along the out of plane c -axis, while the B 2 M elongates it, thus modulating the Ru 4d orbital splitting and the bandwidth of the in-plane electron hopping; Thus, B 2 P opens the pseudogap, while B 2 M closes it. Moreover, the B 2 phonons mediate incoherent charge and spin density wave fluctuations, as evidenced by changes in the background electronic Raman scattering that exhibit unique symmetry signatures. The polar order breaks inversion symmetry, enabling infrared activity of these phonons, paving the way for coherent light-driven control of electronic transport.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Spatiotemporal quenches for efficient critical ground state preparation in the two-dimensional transverse field Ising model

Quantum simulators have the potential to shed light on the study of quantum many-body systems and materials, offering unique insights into various quantum phenomena. Although adiabatic evolution has been conventionally employed for state preparation, it faces challenges when the system evolves too quickly or the coherence time is limited. In such cases, shortcuts to adiabaticity, such as spatiotemporal quenches, provide a promising alternative. This paper numerically investigates the application of spatiotemporal quenches in the two-dimensional transverse field Ising model with ferromagnetic interactions, focusing on the emergence of the ground state and its correlation properties at criticality when the gap vanishes. We demonstrate the effectiveness of these quenches in rapidly preparing ground states in critical systems. Our simulations reveal the existence of an optimal quench front velocity at the emergent speed of light, leading to minimal excitation energy density and correlation lengths of the order of finite system sizes we can simulate. These findings emphasize the potential of spatiotemporal quenches for efficient ground state preparation in quantum systems, with implications for the exploration of strongly correlated phases and programmable quantum computing.

2-dimensional systems↗

DOE OSTI2023

Gas metallicity distributions in SDSS-IV MaNGA galaxies: what drives gradients and local trends?

ABSTRACT The gas metallicity distributions across individual galaxies and across galaxy samples can teach us much about how galaxies evolve. Massive galaxies typically possess negative metallicity gradients, and mass and metallicity are tightly correlated on local scales over a wide range of galaxy masses; however, the precise origins of such trends remain elusive. Here, we employ data from SDSS-IV MaNGA to explore how gas metallicity depends on the local stellar mass density and on galactocentric radius within individual galaxies. We also consider how the strengths of these dependencies vary across the galaxy mass-size plane. We find that radius is more predictive of local metallicity than stellar mass density in extended lower-mass galaxies, while we find density and radius to be almost equally predictive in higher-mass and more compact galaxies. Consistent with previous work, we find a mild connection between metallicity gradients and large-scale environment; however, this is insufficient to explain variations in gas metallicity behaviour across the mass-size plane. We argue our results to be consistent with a scenario in which extended galaxies have experienced smooth gas accretion histories, producing negative metallicity gradients over time. We further argue that more compact and more massive systems have experienced increased merging activity that disrupts this process, leading to flatter metallicity gradients and more dominant density-metallicity correlations within individual galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2007

Highly Structured Plasma Density and Associated Electric and Magnetic Field Irregularities at Sub-Auroral, Middle, and Low Latitudes in the Topside Ionosphere Observed with the DEMETER and DMSP Satellites

Detailed observations of the plasma structure and irregularities that characterize the topside ionosphere at sub-auroral, middle, and low-latitudes are gathered with probes on the DEMETER and DMSP satellites. In particular, we present DEMETER observations near 700 km altitude that reveal: (1) the electric field irregularities and density depletions at mid-latitudes are remarkably similar to those associated with equatorial spread-F at low latitudes; (2) the mid-latitude density structures contain both depletions and enhancements with scale lengths along the spacecraft trajectory that typically vary from 10's to 100's of km; (3) in some cases, ELF magnetic field irregularities are observed in association with the electric field irregularities on the walls of the plasma density structures and appear to be related to finely-structured spatial currents and/or Alfven waves; (4) during severe geomagnetic storms, broad regions of nightside plasma density structures are typically present, in some instances extending from the equator to the subauroral regions; and (5) intense, broadband electric and magnetic field irregularities are observed at sub-auroral latitudes during geomagnetic storm periods that are typically associated with the trough region. Data from successive DEMETER orbits during storm periods in both the daytime and nighttime illustrate how enhancements of both the ambient plasma density, as well as sub-auroral and mid-latitude density structures, correlate and evolve with changes in the Dst. The DEMETER data are compared with near simultaneous observations gathered by the DMSP satellites near 840 km. The observations are related to theories of sub-auroral and mid-latitude plasma density structuring during geomagnetic storms and penetration electric fields and are highly germane to understanding space weather effects regarding disruption of communication and navigation signals in the near-space environment.

Pfaff, Robert F.↗