How inversion relates to disordering tendencies in complex oxides
The energy to invert the cation structure of a complex oxide correlates with the energy to disorder it.
36 MATERIALS SCIENCE↗
SEARCH · Engineering Papers
Results for “correlation energy”
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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Detection, Tracking and Analysis of Turbulent Spots and Other Coherent Structures in Unsteady Transition
Transition on turbine blades is an important factor in the determination of eventual flow separation and engine performance. The phenomenon is strongly affected by unsteady flow conditions (wake passing). It is likely that some physics of unsteadiness should be included in advanced models, but it is unclear which properties would best embody this information. In this paper, we use a GEAE experimental database in unsteady transition to test some tools of spot identification, tracking and characterization. In this preliminary study, we identify some parameters that appear to be insensitive to wake passing effects, such as convection speed, and others more likely to require unsteady modeling. The main findings are that wavelet duration can be used as a measure of spot size, and that spot energy density is most closely correlated to the wake passing. The energy density is also correlated to spot size, but spot size appears unrelated to the phase angle. Recommendations are made for further study.
Lewalle, Jacques↗
A comprehensive approach for elucidating the interplay between 4f n +1 and 4f n 5d 1 configurations in Ln 2+ complexes
Lanthanides (Ln) are typically found in the +3 oxidation state. However, in recent decades, their chemistry has been expanded to include the less stable +2 oxidation state across the entire series except promethium (Pm), facilitated by the coordination of ligands such as trimethylsilylcyclopentadienyl, C 5 H 4 SiMe 3 (Cp'). The [LnCp' 3 ] complexes have been the workhorse for the synthesis and theoretical study of the fundamental aspects of divalent lanthanide chemistry, where experimental and computational evidence have suggested the existence of different ground state (GS) configurations, 4f n+1 or 4f n 5d 1 , depending on the specific metal. Standard reduction potentials and 4f n+1 to 4f n 5d 1 promotion energies have been two factors usually considered to rationalize the occurrence of these variable GS configurations, however the driving force behind this phenomenon is still not clear. In this work we present a comprehensive theoretical approach to shed light on this matter using the [LnCp 3 ] - model systems. We begin by calculating 4f n+1 to 4f n 5d 1 promotion energies and successfully correlate them with existing experimental data. Furthermore, we analyze how changes in the GS charge distribution between the Ln ions, LnCp 3 and the reduced [LnCp 3 ] - complexes (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) correlate with experimental trends in redox potentials and the calculated promotion energies. For this purpose, a comprehensive theoretical work that includes relativistic ligand field density functional theory (LFDFT) and relativistic ab initio wavefunction methods was performed. This study will help the rational design of suitable environments to tune the different GS configurations as well as modulating the spectroscopic properties of new Ln 2+ complexes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
On the binding energy of He(n)+, for n = 2-7
The atomization energy of small positively charged He clusters has been studied using ab initio methods that include correlation. The atomization energy increases monotonically with cluster size. The inclusion of correlation changes the nature of the bonding and hence changes the structure of the most stable cluster.
Rosi, Marzio↗
Correlating Tomographic Chemical Inhomogeneity and Low Energy Electronic Structure in Layered Quantum Materials
Photoemission spectroscopy (PES) is a suite of experimental tools to learn about the electronic and chemical structure of materials and surfaces. Normally implemented in a surface-sensitive manner, the research performed under this grant focused on pushing PES into less explored regimes, to reveal bulk electronic structure, to reveal tomographic (layer-resolved) chemistry and electronic structure of layered materials and heterostructures, and to reveal interface phenomena at the junction of two different materials. Standing wave (SW) spectroscopies have also been applied to PdCoO2, a material of interest due to its high conductivity and electron-hydrodynamic tendencies. This material can be modeled as an alternating layered structure consisting of metallic Pd layers and insulating CoO2 layers. Using SW XPS, the total electronic structure has been decomposed into contributions from the two layers, and computations highlighted the different many-body interactions in the two layers (Comm. Phys. 4, 143 (2021)). We have also used hard-x-ray angle-resolved photoemission spectroscopy (ARPES), to investigate LaB6, a technologically important material with widespread application as a cathode material for electron microscopes. We measured the bulk electronic structure of this material and found that the one-step model of photoemission better captured the electronic structure and correlations. This model treats the three steps of the photoemission process—excitation, transport of the photoelectron to the crystal surface, and escape into the vacuum—as a single quantum mechanically coherent process (Phys. Rev. Mater. 5, 055002 (2021)). We also applied x-ray photoelectron spectroscopy, implemented in a near total reflection grazing incidence geometry to elucidate technologically relevant interfaces, such as those between a substrate and photoresist (J. Phys. D: Appl. Phys. 54 464002 (2021)).
36 MATERIALS SCIENCE↗
Two-particle transverse momentum correlations in p p and p -Pb collisions at energies available at the CERN Large Hadron Collider
Two-particle transverse momentum differential correlators, recently measured in Pb-Pb collisions at energies available at the CERN Large Hadron Collider (LHC), provide an additional tool to gain insights into particle production mechanisms and infer transport properties, such as the ratio of shear viscosity to entropy density, of the medium created in Pb-Pb collisions. The longitudinal long-range correlations and the large azimuthal anisotropy measured at low transverse momenta in small collision systems, namely pp and p-Pb, at LHC energies resemble manifestations of collective behavior. This suggests that locally equilibrated matter may be produced in these small collision systems, similar to what is observed in Pb-Pb collisions. In this work, the same two-particle transverse momentum differential correlators are exploited in pp and p-Pb collisions at $\sqrt{s}$ = 7 TeV and $\sqrt{s_{NN}}$ = 5.02 TeV, respectively, to seek evidence for viscous effects. Specifically, the strength and shape of the correlators are studied as a function of the produced particle multiplicity to identify evidence for longitudinal broadening that might reveal the presence of viscous effects in these smaller systems. The measured correlators and their evolution from pp and p-Pb to Pb-Pb collisions are additionally compared to predictions from Monte Carlo event generators, and the potential presence of viscous effects is discussed.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP DFT calculations can overcome the convergence problems of Kohn-Sham DFT.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Correlated satellite measurements of low-energy electron precipitation and ground based observations of a visible auroral arc
Comparison of Injun 5 satellite measurements of low energy electron precipitation and ground based observations of visible auroral arc
Ackerson, K. L.↗
Correlated satellite measurements of low-energy electron precipitation and ground-based observations of a visible auroral arc.
A comparison of low-energy charged-particle intensities measured with the low-altitude satellite Injun 5 and a ground-based observation of an auroral arc at Fort Churchill on December 21, 1968, during late local evening has established that an intense precipitation band of electron intensities provides the primary energy influx for the auroral light. This precipitation event was located poleward of and adjacent to the trapping boundary for more energetic electron (above 45 keV) intensities. Proton and electron intensities similar to those in the plasma sheet in the magnetotail were observed in a substantially less-intense zone positioned equatorward of and adjacent to the trapping boundary. The intense precipitation band of electron intensities poleward of the trapping boundary is interpreted as the signature of direct acceleration of magnetosheath electrons into the earth's atmosphere.
Ackerson, K. L.↗
Viking GCMS Data Restoral and Perceiving Temperature on Other Worlds: Astrobiology Projects at NASA Ames
The primary task for the summer was to procure the GCMS data from the National Space Science Data Coordinated Archive (NSSDCA) and to assess the current state of the data set for possible reanalysis opportunities. After procurement of the Viking GCMS data set and analysis of its current state, the internship focus shifted to preparing a plan for restoral and archiving of the GCMS data set. A proposal was prepared and submitted to NASA Headquarters to restore and make available the 8000 mass chromatographs that are the basic data generated by the Viking GCMS instrument. The relevance of this restoral and the methodology we propose for restoral is presented. The secondary task for the summer is to develop a thermal model for the perceived temperature of a human standing on Mars, Titan, or Europa. Traditionally, an equation called "Fanger's comfort equation" is used to measure the perceived temperature by a human in a given reference environment. However, there are limitations to this model when applied to other planets. Therefore, the approach for this project has been to derive energy balance equations from first principles and then develop a methodology for correlating "comfort" to energy balance. Using the -20 C walk-in freezer in the Space Sciences building at NASA Ames, energy loss of a human subject is measured. Energy loss for a human being on Mars, Titan and Europa are calculated from first principles. These calculations are compared to the freezer measurements, e.g. for 1 minute on Titan, a human loses as much energy as x minutes in a -20 C freezer. This gives a numerical comparison between the environments. These energy calculations are used to consider the physiological comfort of a human based on the calculated energy losses.
FangeraEuro(TM)s comfort equation↗
The energy-time uncertainty principle and the EPR paradox: Experiments involving correlated two-photon emission in parametric down-conversion
The energy-time uncertainty principle is on a different footing than the momentum position uncertainty principle: in contrast to position, time is a c-number parameter, and not an operator. As Aharonov and Bohm have pointed out, this leads to different interpretations of the two uncertainty principles. In particular, one must distinguish between an inner and an outer time in the definition of the spread in time, delta t. It is the inner time which enters the energy-time uncertainty principle. We have checked this by means of a correlated two-photon light source in which the individual energies of the two photons are broad in spectra, but in which their sum is sharp. In other words, the pair of photons is in an entangled state of energy. By passing one member of the photon pair through a filter with width delta E, it is observed that the other member's wave packet collapses upon coincidence detection to a duration delta t, such that delta E(delta t) is approximately equal to planks constant/2 pi, where this duration delta t is an inner time, in the sense of Aharonov and Bohm. We have measured delta t by means of a Michelson interferometer by monitoring the visibility of the fringes seen in coincidence detection. This is a nonlocal effect, in the sense that the two photons are far away from each other when the collapse occurs. We have excluded classical-wave explanations of this effect by means of triple coincidence measurements in conjunction with a beam splitter which follows the Michelson interferometer. Since Bell's inequalities are known to be violated, we believe that it is also incorrect to interpret this experimental outcome as if energy were a local hidden variable, i.e., as if each photon, viewed as a particle, possessed some definite but unknown energy before its detection.
Chiao, Raymond Y.↗
Properties of the neutron star crust: Quantifying and correlating uncertainties with improved nuclear physics
A compressible liquid-drop model (CLDM) is used to correlate uncertainties associated with the properties of the neutron star (NS) crust with theoretical estimates of the uncertainties associated with the equation of state (EOS) of homogeneous neutron and nuclear matter. For the latter, we employ recent calculations based on Hamiltonians constructed using chiral effective-field theory (χEFT). Fits to experimental nuclear masses are employed to constrain the CLDM further, and we find that they disfavor some of the χEFT Hamiltonians. The CLDM allows us to study the complex interplay between bulk, surface, curvature, and Coulomb contributions, and their impact on the NS crust. It also reveals how the curvature energy alters the correlation between the surface energy and the bulk symmetry energy. Here our analysis quantifies how the uncertainties associated with the EOS of homogeneous matter implies significant uncertainties for the composition of the crust, its proton fraction, and the volume fraction occupied by nuclei. We find that the finite-size effects impact the crust composition but have a negligible effect on the net isospin asymmetry of matter. The isospin asymmetry is largely determined by the bulk properties and the isospin dependence of the surface energy. The most significant uncertainties associated with matter properties in the densest regions of the crust, the precise location of the crust-core transition, are found to be strongly correlated with uncertainties associated with the Hamiltonians. By adopting a unified model to describe the crust and the core of NSs, we tighten the correlation between their global properties such as their mass-radius relationship, moment of inertia, crust thickness, and tidal deformability with uncertainties associated with the nuclear Hamiltonians.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Triple Excitations in Green’s Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of describing higher correlation effects. Ideally, such a chosen fragment should contain multiple orbitals responsible for the chemical and physical behavior of the compound. Handling a large number of chosen orbitals presents a very significant challenge for the current generation of solvers used in the physics and chemistry community. Here, we develop a Green’s function coupled cluster singles doubles and triples (GFCCSDT) solver that can be used for a quantitative description in both molecules and solids. This solver allows us to treat orbital spaces that are inaccessible to other accurate solvers. At the same time, GFCCSDT maintains high accuracy of the resulting self-energy. Moreover, in conjunction with the GFCCSD solver, it allows us to test the systematic convergence of computational studies. Developing the CC family of solvers paves the road to fully systematic Green’s function embedding calculations in solids. In this paper, we focus on the investigation of GFCCSDT self-energies for a strongly correlated problem of SrMnO 3 solid. Subsequently, we apply this solver to solid MnO showing that an approximate variant of GFCCSDT is capable of yielding a high accuracy orbital resolved spectral function.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets
We investigate the use of optimized correlation-consistent Gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the second-order Møller–Plesset perturbation theory (MP2) energy in a small unit cell of the solid. We compare against other alternative basis sets proposed in the literature, namely, calculations in the Kohn–Sham basis and in the natural orbitals of an MP2 calculation. We find that our optimized basis sets accelerate the convergence of the AFQMC correlation energy compared to a Kohn–Sham basis and offer similar convergence to MP2 natural orbitals at a fraction of the cost needed to generate them. We also suggest the use of an improved, method independent, MP2-based basis set correction that significantly reduces the required basis set sizes needed to converge the correlation energy. With these developments, we study the relative performance of these basis sets in LiH, Si, and MgO and determine that our optimized basis sets yield the most consistent results as a function of volume. Using these optimized basis sets, we systematically converge the AFQMC calculations to the complete basis set and thermodynamic limit and find excellent agreement with experiment for the systems studied. Although we focus on AFQMC, our basis set generation procedure is independent of the subsequent correlated wavefunction method used.
Morales, Miguel A. (ORCID:0000000263893067)↗
The Spectral Evolution of Gamma-Ray Bursts
The proposed project was a continuation of our work on the spectral evolution of gamma-ray bursts begun when the Co-I on this proposal. Lyle Ford, was my graduate student. In the proposal we discussed two projects. The first was finishing and publishing the last chapter of Professor Ford's thesis. In this research effort we looked for correlations in the energies of pairs of counts recorded by the BATSE Spectroscopy Detectors within a short time of each other. A greater correlation within a short time would indicate that the observed broadband spectrum is really composed of narrowband spectral components which last for a short time and which rapidly sum to the observed spectrum. We did not find any evidence for such narrowband emission, and are setting limits on its presence. Professor Ford is revising the last chapter of his thesis for publication with my participation. The second project was a continuation of my study of the cross-correlations between the gamma-ray burst lightcurves in different energy bands. I published a first study with this technique (1997. Ap.J., 486, 928) which showed that "hard-to-soft" spectral evolution is prevalent both within and between the bursts' intensity spikes. I proposed to continue developing this technique. However, I have been somewhat disillusioned about using this methodology quantitatively since it averages the spectral evolution on a given timescale over the entire burst. Nonetheless, I have been applying the technique to new bursts which are scientifically interesting for other reasons. Attached I include the cross-correlations for the burst GRB 990123, the burst during which ROTSE discovered an optical transient. The solid curve is the autocorrelatl'on of BATSE's channel 3 (100-300 keV), while the dashed, dot-dashed and 3 dots-dashed curves are the crosscorrelations of channel 3 with channels 1 (25-50 keV), 2 (50-100 keV), and 4 (300-2000 keV). The order of, and separation between, the curves on the positive lag side indicate "hard-to-soft" evolution on all timescales, while the FWHM of the crosscorrelations shows that the intensity spikes are narrower at high energy than at low energy. I have also been participating with my colleague on the BATSE team on other spectral evolution studies. Note that while I continue as a member of the BATSE team, I no longer receive funding from the team. For example, Preece et al. (1998, Ap.J., 496, 849) showed that the high energy spectral index varies during a burst, usually following a "hard-to-soft" trend. In addition, we have just submitted a catalog (Preece et al. 1999, Ap. J., submitted) of time-resolved spectral fits.
Band, David L.↗
Spectrum of Dirac eigenvalues across QCD chiral transition
Here, we show that the universal scaling properties of the chiral phase transition in quantum chromodynamics (QCD) at the macroscale are encoded in the microscopic energy levels of the quarks in the background of gluon fields, defined as eigenvalues of the Dirac operator. We introduce a novel relation between the cumulants of the chiral condensate, and the correlations among the energy levels of quarks, i.e., the eigenspectra of the massless QCD Dirac operator. This relation elucidates how the fluctuations of the chiral condensate arise from the correlations within the infrared part of the energy spectra of quarks, and naturally leads to a generalization of the Banks-Casher relation for the cumulants of the chiral condensate. Then, through (2+1)-flavor lattice QCD calculations using HISQ action with varying light quark masses around the chiral phase transition temperature, we demonstrate that the correlations among the infrared part of the Dirac eigenvalue spectra exhibit same universal scaling behaviors as expected of the cumulants of the chiral condensate. We find that these universal scaling behaviors extend up to the physical values of the up and down quark masses.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Sun, weather, and climate
The general field of sun-weather/climate relationships, that is, apparent weather and climate responses to solar activity is introduced and theoretical and experimental suggestions for further research to identify and investigate the unknown causal mechanisms are provided. Topics of discussion include: (1) solar-related correlation factors and energy sources; (2) long-term climatic trends; (3) short-term meteorological correlations; (4) miscellaneous obscuring influences; (5) physical processes and mechanisms; (6) recapitulation of sun-weather relationships; and (7) guidelines for experiments.
Herman, J. R.↗