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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Signatures of Mottness and Hundness in archetypal correlated metals

Physical properties of multi-orbital materials depend not only on the strength of the effective interactions among the valence electrons but also on their type. Strong correlations are caused by either Mott physics that captures the Coulomb repulsion among charges, or Hund physics that aligns the spins in different orbitals. We identify four energy scales marking the onset and the completion of screening in orbital and spin channels. The differences in these scales, which are manifest in the temperature dependence of the local spectrum and of the charge, spin and orbital susceptibilities, provide clear signatures distinguishing Mott and Hund physics. We illustrate these concepts with realistic studies of two archetypal strongly correlated materials, and corroborate the generality of our conclusions with a model Hamiltonian study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2003

CME Prediction from Line-of-Sight Magnetogram

We have previously shown for bipolar active regions that measures of active-region nonpotentiality from vector magnetograms are correlated with active-region CME productivity. We have now obtained a measure from line-of-sight magnetograms that is well correlated both with our measures of active-region nonpotentiality from vector magnetograms and with active-region CME productivity. The measure is the length of strong-gradient main neutral line (L(sub G)). This is the length of the bipolar region's main neutral line on which the potential transverse field is greater than 150G, and the gradient in the line-of-sight field is greater than 50G/Mm. From the sample of 17 MSFC magnetograms of 12 basically bipolar active regions used in our previous paper, we find that L(sub G) is strongly correlated with one of our vector-magnetogram measures of nonpotentiality, the length of strong-gradient main neutral line L(sub SS) (99.7%). We also find that L(sub G) is as strongly correlated with CME productivity (99.7%) as is L(sub SS). Being obtainable from line-of-sight magnetograms, L(sub G) makes the much larger data set of line-of-sight magnetograms (i.e. from SOHO/MDI and Kitt Peak) available for CME prediction study. This is especially important for evolutionary studies, with SOHO/MDI having no daylight, cloudy weather, or atmospheric seeing problems. This work was supported by funding from NSF's division of Atmospheric Sciences (Space Weather and Shine Programs) and by NASA's office of Space Science (Living with a Star program Solar and Heliospheric Physics Supporting Research and Technology program).

Falconer, D. A.↗
DOE OSTI2019

Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage

We conduct molecular dynamics simulations of electrical double-layer capacitors (EDLCs) using a library of ordered, porous carbon electrode materials called zeolite templated carbons (ZTCs). The well-defined pore shapes of the ZTCs enable us to determine the influence of pore geometry on both charging dynamics and charge storage mechanisms in EDLCs, also referred to as supercapacitors. We show that charging dynamics are negatively correlated with the pore-limiting diameter of the electrode material and display signatures of both progressive charging and ion trapping. However, the equilibrium capacitance, unlike charging dynamics, is not strongly correlated to commonly used, purely geometric descriptors such as pore size. Instead, we find a strong correlation of capacitance to the charge compensation per carbon (CCpC), a descriptor we define in this work as the average charge of the electrode atoms within the coordination shell of a counterion. A high CCpC indicates efficient charge storage, as the strong partial charges of the electrode are able to screen counterion charge, enabling higher ion loading and thus more charge storage within the electrode at a fixed applied voltage. We determine that adsorption sites with a high CCpC tend to be found within pockets with a smaller radius of curvature, where the counterions are able to minimize their distance with multiple points on the electrode surface, and therefore induce stronger local partial charges.

25 ENERGY STORAGE↗
DOE OSTI2020

Microscopic study of the coupled-wire construction and plausible realization in spin-dependent optical lattices

Coupled-wire constructions offer particularly simple and powerful models to capture the essence of strongly correlated topological phases of matter. They often rely on effective theories valid in the low-energy and strong-coupling limits, which impose severe constraints on the physical systems where they could be realized. In this work, we investigate the microscopic relevance of a class of coupled-wire models and their possible experimental realization in cold-atom experiments. We connect with earlier results and prove the emergence of fractional quantum Hall states in the limit of strong interwire tunneling. Contrary to previous studies relying on renormalization group arguments, our microscopic approach exposes the connection between coupled-wire constructions and model wave functions in continuum Landau levels. Then, we use exact-diagonalization methods to investigate the appearance of these fractional quantum Hall states in more realistic settings. We examine the parameter regimes where these strongly correlated phases arise, and provide a way to detect their appearance in cold-atom experiments through standard time-of-flight measurements. Motivated by this experimental probe, we finally propose a realization of our model with cold atoms in spin-dependent optical lattices. Our estimates show that the previous fractional quantum Hall phases lie within experimentally accessible parameter regimes, giving a viable route toward their experimental study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Atomic Absorption Line Diagnostics for the Physical Properties of Red Supergiants

Red supergiants (RSGs) are evolved massive stars that represent extremes, in both their physical sizes and their cool temperatures, of the massive star population. The effective temperature (T {sub eff}) is the most critical physical property needed to place an RSG on the Hertzsprung–Russell Diagram, due to the stars’ cool temperatures and resulting large bolometric corrections. Several recent papers have examined the potential utility of atomic line equivalent widths (EWs) in cool supergiant (CSG) spectra for determining T {sub eff} and other physical properties and found strong correlations between Ti i and Fe i spectral features and T {sub eff} in earlier-type CSGs (G and early K) but poor correlations in M-type stars, a spectral subtype that makes up a significant fraction of RSGs. We have extended this work by measuring the EWs of Ti, Fe, and Ca lines in late K- and M-type RSGs in the Milky Way, Large Magellanic Cloud, and Small Magellanic Cloud, and compared these results to the predictions of the theoretical stellar LTE atmosphere models (MARCS) stellar atmosphere models. Our analyses show a poor correlation between T {sub eff} and the Fe i and Ti i lines in our observations (at odds with strong correlations predicted by stellar atmosphere models), but do find statistically significant correlations between T {sub eff} and the Ca ii triplet (CaT) features of Milky Way RSGs, suggesting that this could be a potential diagnostic tool for determining T {sub eff} in M-type supergiants. We also examine correlations between these spectral features and other physical properties of RSGs (including metallicity, surface gravity, and bolometric magnitude), and consider the underlying physics driving the evolution of atomic line spectra in RSGs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Self-consistent second-order Green’s function perturbation theory for periodic systems

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

Intensive HST, RXTE, and ASCA Monitoring of NGC 3516: Evidence against Thermal Reprocessing

During 1998 April 1316, the bright, strongly variable Seyfert 1 galaxy NGC 3516 was monitored almost continuously with HST for 10.3 hr at ultraviolet wavelengths and 2.8 days at optical wavelengths, and simultaneous RXTE and ASCA monitoring covered the same period. The X-ray fluxes were strongly variable with the soft (0.5-2 keV) X-rays showing stronger variations (approx. 65% peak to peak) than the hard (2-10 keV) X-rays (approx. 50% peak to peak). The optical continuum showed much smaller but still highly significant variations: a slow approx. 2.5% rise followed by a faster approx. 3.5% decline. The short ultraviolet observation did not show significant variability. The soft and hard X-ray light curves were strongly correlated, with no evidence for a significant interband lag. Likewise, the optical continuum bands (3590 and 5510 A) were also strongly correlated, with no measurable lag, to 3(sigma) limits of approx. less than 0.15 day. However, the optical and X-ray light curves showed very different behavior, and no significant correlation or simple relationship could be found. These results appear difficult to reconcile with previous reports of correlations between X-ray and optical variations and of measurable lags within the optical band for some other Seyfert 1 galaxies. These results also present serious problems for "reprocessing" models in which the X-ray source heats a stratified accretion disk, which then reemits in the optical/ultraviolet : the synchronous variations within the optical would suggest that the emitting region is approx. less than 0.3 It-day across, while the lack of correlation between X-ray and optical variations would indicate, in the context of this model, that any reprocessing region must be approx. greater than 1 It-day in size. It may be possible to resolve this conflict by invoking anisotropic emission or special geometry, but the most natural explanation appears to be that the bulk of the optical luminosity is generated by some mechanism other than reprocessing.

Edelson, Rick↗
NASA NTRS2022

Desert Locust Cropland Damage Differentiated from Drought, with Multi-Source Remote Sensing in Ethiopia

In 2020, Ethiopia had the worst desert locust outbreak in 25 years, leading to food insecurity. Locust research has typically focused on predicting the paths and breeding grounds based on ground surveys and remote sensing of outbreak factors. In this study, we hypothesized that it is possible to detect desert locust cropland damage through the analysis of fine-scale (5–10 m) resolution satellite remote sensing datasets. We performed our analysis on 121 swarm point locations on croplands derived from the Food and Agriculture Organization (FAO) of the United Nations, and 94 ‘non-affected’ random cropland sample points generated for this study that are distributed within 20–25 km from the ‘center’ of swarm affected sample locations. Integrated Drought Condition Indices (IDCIs) and Vegetation Health Indices (VHIs) calculated for the affected sample locations for 2000–2020 were strongly correlated (R(exp 2) > 0.90) with that of the corresponding non-affected group of sample sites. Drought indices were strongly correlated with the evaluation Standardized Precipitation Evapotranspiration Indices (SPEIs) and showed that 2020 was the wettest year since 2000. In 2020, the NDVI and backscatter coefficient of cropland phenologies from the affected versus non-affected cropland sample sites showed a slightly wider, but significant gap in March (short growing season) and August-October (long growing season). Thus, slightly wider gaps in cropland phenologies between the affected and non-affected sites were likely induced from the locust damage, not drought, with fine scale data representing a larger gap.

Desert locust↗
DOE OSTI2016

Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Definition, dimensionality, and resolution effects on the flame surface area at high Karlovitz number [Turbulent flame surface area at high Karlovitz number]

Direct numerical simulations of turbulent premixed flames are used to assess differences in flame surface area between recent experimental and numerical studies at high Karlovitz number. Simulations performed at varying Karlovitz number and integral length scale reveal a strong correlation between the turbulent flame speed and the flame surface area. Experimental measurements from the literature do not always exhibit such strong correlation. Potential discrepanices between the experimental and numerical methodologies are identified and quantified. The experimental PLIF images are two-dimensional and their resolution is limited by that of the PLIF system. The implication of using two-dimensional isocontours is assessed by post-processing the simulation data. It is shown that the surface computed from the three-dimensional field is always greater than that computed from the two-dimensional images. Furthermore, the effect of the PLIF resolution is assessed by filtering the simulated data. Significant differences between the unfiltered and filtered surface areas are observed at a filter width representative of the PLIF resolution.

02 PETROLEUM↗
NASA NTRS1973

A correlation between colors of Jovian clouds and their 5-micron temperatures.

Observations of Jupiter at 5 microns by Keay, Low, and Rieke were compared with color photographs by Minton and Kutoroff taken near the same epoch. A strong correlation is evident between the 5-micron temperature distribution on the Jupiter disk and the cloud colors. Further comparison is made with photographs in the .888-micron CH4 absorption band. Strong correlations exist for features in System II latitudes at all three wavelegths but not for those that move with System I. This is attributed to more intensive convection in the Equatorial Zone. Owen's suggestion that colors may result from at least two mechanisms appears valid; a third appears responsible for blue features only.

Minton, R. B.↗
NASA NTRS1973

A correlation between colors of Jovian clouds and their 5 micron temperatures

Observations of Jupiter at 5 micron by Keay, Low, and Rieke were compared with color photographs by Minton and Kutoroff taken near the same epoch. A strong correlation is evident between the 5 micron temperature distribution on the Jupiter disk and the cloud colors. Further comparison is made with photographs in the .888 micron CH4 absorption band. Strong correlations exist for features in System 2 latitudes at all three wavelengths but not for those that move with System 1. This is attributed to more intensive convection in the Equatorial Zone. Owen's suggestion that colors may result from at least two mechanisms appears valid; a third appears responsible for blue features only.

Minton, R. B.↗
DOE OSTI2019

Clean and Convenient Tessellations for Number Counting Jastrow Factors

We introduce a basis of counting functions that, by cleanly tessellating three-dimensional space, allows real space number counting Jastrow factors to be straightforwardly applied to general molecular situations. Here, by exerting direct control over electron populations in local regions of space and encoding pairwise correlations between these populations, these Jastrow factors allow even very simple reference wave functions to adopt nodal surfaces well suited to many strongly correlated settings. Being trivially compatible with traditional Jastrow factors and diffusion Monte Carlo and having the same cubic per-sample cost scaling as a single determinant trial function, these Jastrow factors thus offer a powerful new route to the simultaneous capture of weak and strong electron correlation effects in a wide variety of molecular and materials settings. In multiple strongly correlated molecular examples, we show that even when paired with the simplest possible single determinant reference, these Jastrow factors allow quantum Monte Carlo to out-perform coupled cluster theory and approach the accuracy of traditional multireference methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Adiabatic effects on nonlinear dust-acoustic solitary and shock waves in a strongly coupled dusty plasma

A theoretical investigation has been performed on a strongly coupled dusty plasma containing strongly correlated negatively charged dust grains and weakly correlated adiabatic electrons and ions. The adiabatic effects on the dust-acoustic (DA) solitary and shock waves propagating in such a strongly coupled dusty plasma are taken into account. The DA solitary and shock waves are found to exist with negative potential only. It has been shown that the strong correlation among the charged dust grains is a source of dissipation and is responsible for the formation of the DA shock waves. It has also been found that the effects of adiabaticity significantly modify the basic features (e.g., amplitude, width, speed, etc.) of the DA solitary and shock waves. It has been suggested that a laboratory experiment be performed to test the theory presented in this work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting

We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which reduces the scaling of the calculations to only linear with the number of k-points. Employing this methodology, we compute correlated ground-state coupled cluster energies within density matrix embedding and local natural orbital correlation frameworks for both weakly and strongly correlated solids, using up to 1000 k-points. By extrapolating the local correlation domains and k-point sampling we further obtain estimates of the full coupled cluster with singles, doubles, and perturbative triples ground-state energies in the thermodynamic limit.

Chemical Physics (physics.chem-ph)↗
DOE OSTI2021

Imaging local discharge cascades for correlated electrons in WS 2 /WSe 2 moiré superlattices

Transition metal dichalcogenide moiré heterostructures provide an ideal platform to explore the extended Hubbard model, where long-range Coulomb interactions play a critical role in determining strongly correlated electron states. This has led to experimental observations of Mott insulator states at half filling as well as a variety of extended Wigner crystal states at different fractional fillings. However, a microscopic understanding of these emerging quantum phases is still lacking. Here we describe a scanning tunnelling microscopy (STM) technique for the local sensing and manipulation of correlated electrons in a gated WS 2 /WSe 2 moiré superlattice, which enables the experimental extraction of fundamental extended Hubbard model parameters. We demonstrate that the charge state of the local moiré sites can be imaged by their influence on the STM tunnelling current. In addition to imaging, we are also able to manipulate the charge state of correlated electrons. When we ramp the bias on the STM tip, there is a local discharge cascade of correlated electrons in the moiré superlattice, which allows us to estimate the nearest-neighbour Coulomb interaction. Two-dimensional mapping of the moiré electron charge states also enables us to determine the on-site energy fluctuations at different moiré sites. Furthermore, our technique should be broadly applicable to many semiconductor moiré systems, offering a powerful tool for the microscopic characterization and control of strongly correlated states in moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides

A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is performed using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Our computed results show that the screened hybrid HSE functional gives a good description of the electronic and structural properties of actinide dioxides (strongly correlated insulators) when compared with available experimental data. However, there are still some problems reproducing the electronic properties of actinide nitrides and carbides (strongly correlated metals). In addition, in order to compare with the results by HSE, the structures, electronic, and magnetic properties of these actinide compounds are also investigated in the PBE and PBE+U approximation. Interestingly, the density of states of UN obtained with PBE compares well with the experimental photoemission spectra, in contrast to the hybrid approximation. This is presumably related to the need of additional screening in the Hartree–Fock exchange term of the metallic phases.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2025

Close-up view of the interplay between lattice distortions and charge density waves: Case study on rare-earth nickel carbides

Using variable temperature total x-ray scattering and large-scale structure modeling, we study the temperature and composition evolution of lattice distortions and charge density waves (CDWs) in the archetypal strongly correlated system RENi⁢ C 2 (RE=Dy, Tb, Gd, and Sm). Joint analysis of reciprocal and real space data reveals the presence of strong lattice distortions that, depending on the RE species and temperature, appear periodic or remain local, forming a complex CDW phase diagram. Apparently, the CDWs in RENi⁢ C 2 materials arise from a common to the system lattice instability involving diverse distortion modes that persist when magnetic order also sets in at very low temperature. In conclusion, the results support the notion that intrinsic lattice distortions are important to the emergence of exotic electronic phases in strongly correlated systems and call for their further investigation using the advanced approach adopted here.

36 MATERIALS SCIENCE↗