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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Organ localization: Toward prospective patient-specific organ dosimetry in computed tomography

Purpose: With increased focus on radiation dose from medical imaging, prospective radiation dose estimates are becoming increasingly desired. Using available populations of adult and pediatric patient phantoms, radiation dose calculations can be catalogued and prospectively applied to individual patients that best match certain anatomical characteristics. In doing so, the knowledge of organ size and location is a required element. Here, the authors develop a predictive model of organ locations and volumes based on an analysis of adult and pediatric computed tomography (CT) data. Methods: Fifty eight adult and 69 pediatric CT datasets were segmented and utilized in the study. The maximum and minimum points of the organs were recorded with respect to the axial distance from the tip of the sacrum. The axial width, midpoint, and volume of each organ were calculated. Linear correlations between these three organ parameters and patient age, BMI, weight, and height were determined. Results: No statistically significant correlations were found in adult patients between the axial width, midpoint, and volume of the organs versus the patient age or BMI. Slight, positive linear trends were found for organ midpoint versus patient weight (max r{sup 2} = 0.382, mean r{sup 2} = 0.236). Similar trends were found for organ midpoint versus height (max r{sup 2} = 0.439, mean r{sup 2} = 0.200) and for organ volume versus height (max r{sup 2} = 0.410, mean r{sup 2} = 0.153). Gaussian fits performed on probability density functions of the adult organs resulted in r{sup 2}-values ranging from 0.96 to 0.996. The pediatric patients showed much stronger correlations overall. Strong correlations were observed between organ axial midpoint versus age, height, and weight (max r{sup 2} = 0.842, mean r{sup 2} = 0.790; max r{sup 2} = 0.949, mean r{sup 2} = 0.894; and max r{sup 2} = 0.870, mean r{sup 2} = 0.847, respectively). Moderate linear correlations were also observed for organ axial width versus height (max r{sup 2} = 0.772, mean r{sup 2} = 0.562) and for organ volume versus height (max r{sup 2} = 0.781, mean r{sup 2} = 0.601). Conclusions: Adult patients exhibited small variations in organ volume and location with respect to height and weight, but no meaningful correlation existed between these parameters and age or BMI. Once adulthood is reached, organ morphology and positioning seem to remain static. However, clear trends are evident between pediatric organ locations versus age, height, and weight. Such information can be incorporated into a matching methodology that may provide the highest probability of representing the anatomy of a patient undergoing a clinical exam to prospectively estimate the radiation dose.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1994

Measurements of the Low Frequency Gain Fluctuations of a 30 GHz High-Electron-Mobility-Transistor Cryogenic Amplifier

Low frequency gain fluctuations of a 30 GHz cryogenic HEMT amplifier have been measured with the input of the amplifier connected to a 15 K load. Effects of fluctuations of other components of the test set-up were eliminated by use of a power-power correlation technique. Strong correlation between output power fluctuations of the amplifier and drain current fluctuations of the transistors comprising the amplifier are observed. The existence of these correlations introduces the possibility of regressing some of the excess noise from the HEMT amplifier's output using the measured drain currents.

Jarosik, Norman↗
DOE OSTI2023

Thermodynamic behavior of correlated electron-hole fluids in van der Waals heterostructures

Abstract Coupled two-dimensional electron-hole bilayers provide a unique platform to study strongly correlated Bose-Fermi mixtures in condensed matter. Electrons and holes in spatially separated layers can bind to form interlayer excitons, composite Bosons expected to support high-temperature exciton condensates. The interlayer excitons can also interact strongly with excess charge carriers when electron and hole densities are unequal. Here, we use optical spectroscopy to quantitatively probe the local thermodynamic properties of strongly correlated electron-hole fluids in MoSe 2 /hBN/WSe 2 heterostructures. We observe a discontinuity in the electron and hole chemical potentials at matched electron and hole densities, a definitive signature of an excitonic insulator ground state. The excitonic insulator is stable up to a Mott density of ~0.8 × 10 12 cm −2 and has a thermal ionization temperature of ~70 K. The density dependence of the electron, hole, and exciton chemical potentials reveals strong correlation effects across the phase diagram. Compared with a non-interacting uniform charge distribution, the correlation effects lead to significant attractive exciton-exciton and exciton-charge interactions in the electron-hole fluid. Our work highlights the unique quantum behavior that can emerge in strongly correlated electron-hole systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electron correlations in the cubic paramagnetic perovskite Sr ( V , Mn ) O 3 : Results from fully self-consistent self-energy embedding calculations

In this study, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO 3 and SrMnO 3 . In the strongly correlated metallic SrVO 3 we find that the usual attribution of the satellite peaks at –1.8 eV to Hund or Hubbard physics in the t 2 g orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO 3 we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculation shows a systematic convergence of spectral features as the space of strongly correlated orbitals is enlarged, paving the way to a systematic parameter-free study of correlated perovskites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetic field induced partially polarized chiral spin liquid in a transition metal dichalcogenide moiré system

As one of the most intriguing states of matter, the chiral spin liquid (CSL) has attracted much scientific interest while its existence and mechanism in crystalline strongly correlated systems remain hotly debated. On the other hand, strong correlation driven emergent phenomena can be realized in twisted transition metal dichalcogenide bilayers with a tremendously tunable large length scale providing a new platform for the emergence of CSLs. Here, we focus on a strongly correlated model relevant to heterobilayer WSe 2 /MoSe 2 and investigate the Mott insulating phase at half filling under an out-of-plane magnetic field. Considering both its orbital and spin Zeeman effects we identify three conventionally ordered phases including a 120° Néel phase, a stripe phase, and an up-up-down phase. For intermediate fields an emergent quantum spin liquid phase is identified with partial spin polarization. We further characterize its topological nature as the v = 1/2 Laughlin CSL through the topological entanglement spectrum and quantized spin pumping under spin flux insertion. In addition, we map out the quantum phase diagram for different twisted angles in an experimentally accessible parameter regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Strong electron correlation in UO{sub 2}{sup −}: A photoelectron spectroscopy and relativistic quantum chemistry study

The electronic structures of actinide systems are extremely complicated and pose considerable challenges both experimentally and theoretically because of significant electron correlation and relativistic effects. Here we report an investigation of the electronic structure and chemical bonding of uranium dioxides, UO{sub 2}{sup −} and UO{sub 2}, using photoelectron spectroscopy and relativistic quantum chemistry. The electron affinity of UO{sub 2} is measured to be 1.159(20) eV. Intense detachment bands are observed from the UO{sub 2}{sup −} low-lying (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} orbitals and the more deeply bound O2p-based molecular orbitals which are separated by a large energy gap from the U-based orbitals. Surprisingly, numerous weak photodetachment transitions are observed in the gap region due to extensive two-electron transitions, suggesting strong electron correlations among the (7sσ{sub g}){sup 2}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}{sup −} and the (7sσ{sub g}){sup 1}(5fϕ{sub u}){sup 1} electrons in UO{sub 2}. These observations are interpreted using multi-reference ab initio calculations with inclusion of spin-orbit coupling. The strong electron correlations and spin-orbit couplings generate orders-of-magnitude more detachment transitions from UO{sub 2}{sup −} than expected on the basis of the Koopmans’ theorem. The current experimental data on UO{sub 2}{sup −} provide a long-sought opportunity to arbitrating various relativistic quantum chemistry methods aimed at handling systems with strong electron correlations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Synchronized charge oscillations in correlated electron systems

Strongly correlated phases exhibit collective carrier dynamics that if properly harnessed can enable novel functionalities and applications. In this article, we investigate the phenomenon of electrical oscillations in a prototypical MIT system, vanadium dioxide (VO 2 ). We show that the key to such oscillatory behaviour is the ability to induce and stabilize a non-hysteretic and spontaneously reversible phase transition using a negative feedback mechanism. Further, we investigate the synchronization and coupling dynamics of such VO 2 based relaxation oscillators and show, via experiment and simulation, that this coupled oscillator system exhibits rich non-linear dynamics including charge oscillations that are synchronized in both frequency and phase. Our approach of harnessing a non-hysteretic reversible phase transition region is applicable to other correlated systems exhibiting metal-insulator transitions and can be a potential candidate for oscillator based non-Boolean computing.

42 ENGINEERING↗
DOE OSTI2018

Linear response time-dependent density functional theory of the Hubbard dimer

The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequency-dependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the ground-state exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. In conclusion, many exact results, limits, and expansions about those limits are given in the Appendices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Novel Wavefunction Approaches for Studying Actinides and Other Heavy Elements (Final Report (2012-2020))

The theoretical characterization of actinide molecules is a crucial complement to their experimental study; actinides are vital to issues of national security and energy, but they are expensive and hazardous to study experimentally. However, because actinides contain a large number of electrons and are often strongly correlated, their theoretical description is difficult. We have had success studying actinide chemistry and physics using density functional theoretical approaches over the past several years, but we have found that such methods are incapable of treating strong correlations adequately. We thus shifted our research focus to the development of tractable wavefunction methods for strong correlations of actinides. Our early wavefunction-based approaches focused on extending symmetry-adapted, single-reference coupled cluster for treating strong correlations with feasible computational cost. While we have had some success along these lines, we have recently developed spin-projected unrestricted coupled cluster, which is essentially a black-box multi-reference coupled cluster theory that is superior to unrestricted coupled cluster for small- to medium-sized systems across practically all physical correlation strengths, yet preserves good quantum numbers. For actinides, however, where spin-orbit coupling is often nonnegligible, spin is no longer a fundamental symmetry. We thus propose to develop time reversal and point group projected coupled cluster, which will preserve the fundamental symmetries for actinides. Time reversal projection is achieved via the product of half-spin projection, or spin flip, and complex conjugation projection. Along with point group, these are discrete symmetries, i.e. non-continuous quantum numbers, which, in addition to being the correct symmetries for actinides, can be implemented in lower computational cost than full spin projection. We propose the development of these theories within a synergistic collaboration to use the new methods to elucidate difficult actinide chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Spin-dependent electron transfer in electrochemically transparent van der Waals heterostructures for oxygen evolution reaction

Spin selective catalysis is an emerging approach for improving the thermodynamics and kinetics of reactions. The role of electron spins has been scarcely studied in catalytic reactions. One exception is the oxygen evolution reaction (OER) where strongly correlated metals and oxides are used as catalysts. In OER, spin alignment facilitates the transition of singlet state of the reactant to the triplet state of O 2 . However, the influence of strong correlations on spin exchange mechanism and spin selective thermodynamics of most catalytic reactions remain unclear. Here we decouple the strongly correlated catalyst from the electrolyte to study spin exchange in two-dimensional (2D) magnetic iron germanium telluride (FGT) heterostructure. We demonstrate that transmission of spin and electrochemical information between the catalyst and the reactant can occur through quantum exchange interaction despite the catalyst of FGT being completely encapsulated by graphene or hexagonal boron nitride (hBN). The strong correlations in FGT that lead to enhanced spin exchange in OER are observed in graphene or hBN layers with thicknesses of up to 6 nm. We demonstrate that spin alignment in FGT leads to a lowering of thermodynamic barrier for adsorption of hydroxide ion and electron transfer to the catalyst. This results in up to fivefold enhancement in OER performance and improved kinetics. Our results provide clear evidence that transmission of both quantum mechanical and electrochemical information through quantum spin exchange interaction in FGT leads to an enhancement in catalytic performance.

2D materials↗
DOE OSTI2024

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Density functional approximations to the exchange–correlation energy can often identify strongly correlated systems and estimate their energetics through energy-minimizing symmetry-breaking. In particular, the binding energy curve of the strongly correlated chromium dimer is described qualitatively by the local spin density approximation (LSDA) and almost quantitatively by the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), where the symmetry breaking is antiferromagnetic for both. Here, we show that a full Perdew–Zunger self-interaction-correction (SIC) to LSDA seems to go too far by creating an unphysical symmetry-broken state, with effectively zero magnetic moment but non-zero spin density on each atom, which lies ~4 eV below the antiferromagnetic solution. A similar symmetry-breaking, observed in the atom, better corresponds to the 3d↑↑4s↑3d↓↓4s↓ configuration than to the standard 3d↑↑↑↑↑4s↑. For this new solution, the total energy of the dimer at its observed bond length is higher than that of the separated atoms. In conclusion, these results can be regarded as qualitative evidence that the SIC needs to be scaled down in many-electron regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

MODIS comparisons with northeastern Pacific in situ stratocumulus microphysics

Abstract Vertical sounding measurements within stratocumuli during two aircraft field campaigns, Marine Stratus/stratocumulus Experiment (MASE) and Physics of Stratocumulus Top (POST), are used to validate Moderate Resolution Imaging Spectroradiometer (MODIS) cloud optical thickness (COT), cloud liquid water path (LWP), and cloud effective radius ( r e ). In situ COT, LWP, and r e were calculated using 5 m vertically averaged droplet probe measurements of complete vertical cloud penetrations. MODIS COT, LWP, and r e 1 km pixels were averaged along these penetrations. COT comparisons in POST showed strong correlations and a near 1:1 relationship. In MASE, comparisons showed strong correlations; however, MODIS COT exceeded in situ COT, likely due to larger temporal differences between MODIS and in situ measurements. LWP comparisons between two cloud probes show good agreement for POST but not MASE, giving confidence to POST data. Both projects provided strong LWP correlations but MODIS exceeded in situ by 14–36%. MODIS in situ r e correlations were strong, but MODIS 2.1 µm r e exceeded in situ r e , which contributed to LWP bias; in POST, MODIS r e was 20–30% greater than in situ r e . Maximum in situ r e near cloud top showed comparisons nearer 1:1. Other MODIS r e bands (3.7 µm and 1.6 µm) showed similar comparisons. Temporal differences between MODIS and in situ measurements, airplane speed differences, and cloud probe artifacts were likely causes of weaker MASE correlations. POST COT comparison was best for temporal differences under 20 min. POST data validate MODIS COT but it also implies a positive MODIS r e bias that propagates to LWP while still capturing variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Projected coupled cluster theory

Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially break certain symmetries. On the other hand, projected Hartree-Fock theory captures the essential physics of many kinds of strong correlations via symmetry breaking and restoration. Here, we combine and try to retain the merits of these two methods by applying symmetry projection to broken symmetry coupled cluster wave functions. The non-orthogonal nature of states resulting from the application of symmetry projection operators furnishes particle-hole excitations to all orders, thus creating an obstacle for the exact evaluation of overlaps. Here we provide a solution via a disentanglement framework theory that can be approximated rigorously and systematically. Results of projected coupled cluster theory are presented for molecules and the Hubbard model, showing that spin projection significantly improves unrestricted coupled cluster theory while restoring good quantum numbers. The energy of projected coupled cluster theory reduces to the unprojected one in the thermodynamic limit, albeit at a much slower rate than projected Hartree-Fock.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Comparing Multipollutant Emissions-Based Mobile Source Indicators to Other Single Pollutant and Multipollutant Indicators in Different Urban Areas

A variety of single pollutant and multipollutant metrics can be used to represent exposure to traffic pollutant mixtures and evaluate their health effects. Integrated mobile source indicators (IMSIs) that combine air quality concentration and emissions data have recently been developed and evaluated using data from Atlanta, Georgia. IMSIs were found to track trends in traffic-related pollutants and have similar or stronger associations with health outcomes. In the current work, we apply IMSIs for gasoline, diesel and total (gasoline + diesel) vehicles to two other cities (Denver, Colorado and Houston, Texas) with different emissions profiles as well as to a different dataset from Atlanta. We compare spatial and temporal variability of IMSIs to single-pollutant indicators (carbon monoxide (CO), nitrogen oxides (NOx) and elemental carbon (EC)) and multipollutant source apportionment factors produced by Positive Matrix Factorization (PMF). Across cities, PMF-derived and IMSI gasoline metrics were most strongly correlated with CO (r = 0.31–0.98), while multipollutant diesel metrics were most strongly correlated with EC (r = 0.80–0.98). NOx correlations with PMF factors varied across cities (r = 0.29–0.67), while correlations with IMSIs were relatively consistent (r = 0.61–0.94). In general, singlepollutant metrics were more correlated with IMSIs (r = 0.58–0.98) than with PMF-derived factors (r = 0.07–0.99). A spatial analysis indicated that IMSIs were more strongly correlated (r > 0.7) between two sites in each city than single pollutant and PMF factors. These findings provide confidence that IMSIs provide a transferable, simple approach to estimate mobile source air pollution in cities with differing topography and source profiles using readily available data.

mobile sources↗
DOE OSTI2020

Graphene bilayers with a twist

Near a magic twist angle, bilayer graphene transforms from a weakly correlated Fermi liquid to a strongly correlated two-dimensional electron system with properties that are extraordinarily sensitive to carrier density and to controllable environmental factors such as the proximity of nearby gates and twist-angle variation. Among other phenomena, magic-angle twisted bilayer graphene hosts superconductivity, interaction-induced insulating states, magnetism, electronic nematicity, linear-in-temperature low-temperature resistivity and quantized anomalous Hall states. Here, we highlight some key research results in this field, point to important questions that remain open and comment on the place of magic-angle twisted bilayer graphene in the strongly correlated quantum matter world.

36 MATERIALS SCIENCE↗
DOE OSTI2019

UniverseMachine: The correlation between galaxy growth and dark matter halo assembly from z = 0−10

ABSTRACT We present a method to flexibly and self-consistently determine individual galaxies’ star formation rates (SFRs) from their host haloes’ potential well depths, assembly histories, and redshifts. The method is constrained by galaxies’ observed stellar mass functions, SFRs (specific and cosmic), quenched fractions, ultraviolet (UV) luminosity functions, UV–stellar mass relations, IRX–UV relations, auto- and cross-correlation functions (including quenched and star-forming subsamples), and quenching dependence on environment; each observable is reproduced over the full redshift range available, up to 0 < z < 10. Key findings include the following: galaxy assembly correlates strongly with halo assembly; quenching correlates strongly with halo mass; quenched fractions at fixed halo mass decrease with increasing redshift; massive quenched galaxies reside in higher-mass haloes than star-forming galaxies at fixed galaxy mass; star-forming and quenched galaxies’ star formation histories at fixed mass differ most at z < 0.5; satellites have large scatter in quenching time-scales after infall, and have modestly higher quenched fractions than central galaxies; Planck cosmologies result in up to 0.3 dex lower stellar – halo mass ratios at early times; and, none the less, stellar mass–halo mass ratios rise at z > 5. Also presented are revised stellar mass – halo mass relations for all, quenched, star-forming, central, and satellite galaxies; the dependence of star formation histories on halo mass, stellar mass, and galaxy SSFR; quenched fractions and quenching time-scale distributions for satellites; and predictions for higher-redshift galaxy correlation functions and weak lensing surface densities. The public data release (DR1) includes the massively parallel (>105 cores) implementation (the UniverseMachine), the newly compiled and remeasured observational data, derived galaxy formation constraints, and mock catalogues including lightcones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Magic-Angle Twisted Bilayer Graphene as a Topological Heavy Fermion Problem

Magic-angle (θ=1.05°) twisted bilayer graphene (MATBG) has shown two seemingly contradictory characters: the localization and quantum-dot-like behavior in STM experiments, and delocalization in transport experiments. We construct a model, which naturally captures the two aspects, from the Bistritzer-MacDonald (BM) model in a first principle spirit. A set of local flat-band orbitals (f) centered at the AA-stacking regions are responsible to the localization. A set of extended topological semimetallic conduction bands (c), which are at small energetic separation from the local orbitals, are responsible to the delocalization and transport. The topological flat bands of the BM model appear as a result of the hybridization of f and c electrons. This model then provides a new perspective for the strong correlation physics, which is now described as strongly correlated f electrons coupled to nearly free c electrons—we hence name our model as the topological heavy fermion model. Using this model, we obtain the U(4) and U(4)×U(4) symmetries of Refs. [1–5] as well as the correlated insulator phases and their energies. Simple rules for the ground states and their Chern numbers are derived. Moreover, features such as the large dispersion of the charge ±1 excitations [2,6,7], and the minima of the charge gap at the Γ M point can now, for the first time, be understood both qualitatively and quantitatively in a simple physical picture. Our mapping opens the prospect of using heavy-fermion physics machinery to the superconducting physics of MATBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Preliminary results of characteristic seismic anisotropy beneath Sunda-Banda subduction-collision zone

Determining of seismic anisotropy allowed us for understanding the deformation processes that occured in the past and present. In this study, we performed shear wave splitting to characterize seismic anisotropy beneath Sunda-Banda subduction-collision zone. For about 1,610 XKS waveforms from INATEWS-BMKG networks have been analyzed. From its measurements showed that fast polarization direction is consistent with trench-perpendicular orientation but several stations presented different orientation. We also compared between fast polarization direction with absolute plate motion in the no net rotation and hotspot frame. Its result showed that both absolute plate motion frame had strong correlation with fast polarization direction. Strong correlation between the fast polarization direction and the absolute plate motion can be interpreted as the possibility of dominant anisotropy is in the asthenosphere.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗