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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
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DOE OSTI2014

Riemann correlator in de Sitter including loop corrections from conformal fields

The Riemann correlator with appropriately raised indices characterizes in a gauge-invariant way the quantum metric fluctuations around de Sitter spacetime including loop corrections from matter fields. Specializing to conformal fields and employing a method that selects the de Sitter-invariant vacuum in the Poincaré patch, we obtain the exact result for the Riemann correlator through order H{sup 4}/m{sub p}{sup 4}. The result is expressed in a manifestly de Sitter-invariant form in terms of maximally symmetric bitensors. Its behavior for both short and long distances (sub- and superhorizon scales) is analyzed in detail. Furthermore, by carefully taking the flat-space limit, the explicit result for the Riemann correlator for metric fluctuations around Minkowki spacetime is also obtained. Although the main focus is on free scalar fields (our calculation corresponds then to one-loop order in the matter fields), the result for general conformal field theories is also derived.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Quantum correlations of helicity entangled states in non-inertial frames beyond single mode approximation

A helicity entangled tripartite state is considered in which the degree of entanglement is preserved in non-inertial frames. It is shown that Quantum Entanglement remains observer independent. As another measure of quantum correlation, Quantum Discord has been investigated. It is explicitly shown that acceleration has no effect on the degree of quantum correlation for the bipartite and tripartite helicity entangled states. Geometric Quantum Discord as a Hilbert–Schmidt distance is computed for helicity entangled states. It is shown that living in non-inertial frames does not make any influence on this distance, either. In addition, the analysis has been extended beyond single mode approximation to show that acceleration does not have any impact on the quantum features in the limit beyond the single mode. As an interesting result, while the density matrix depends on the right and left Unruh modes, the Negativity as a measure of Quantum Entanglement remains constant. Also, Quantum Discord does not change beyond single mode approximation. - Highlights: • The helicity entangled states here are observer independent in non-inertial frames. • It is explicitly shown that Quantum Discord for these states is observer independent. • Geometric Quantum Discord is also not affected by acceleration increase. • Extending to beyond single mode does not change the degree of entanglement. • Beyond single mode approximation the degree of Quantum Discord is also preserved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

TTT in CFT: Trace identities and the conformal anomaly effective action

Stress-energy correlation functions in a general Conformal Field Theory (CFT) in four dimensions are described in a fully covariant approach, as metric variations of the quantum effective action in an arbitrary curved space background field. All Conservation, Trace and Conformal Ward Identities (CWIs), including contact terms, are completely fixed in this covariant approach. The Trace and CWIs are anomalous. Their anomalous contributions may be computed unambiguously by metric variation of the exact 1PI quantum effective action determined by the conformal anomaly of $\langle$T μν $\rangle$ in d = 4 curved space. This action implies the existence of massless propagator poles in three and higher point correlators of T μν The metric variations of the anomaly effective action in its local form in terms of a scalar conformalon field are carried out explicitly for the case of the correlator of three CFT stress-energy tensors, and the result is shown to coincide with the algebraic reconstruction of $\langle$TTT$\rangle$ from its transverse, tracefree parts, determined independently by the solution of the CWIs in d dimensional flat space in the momentum representation. Lastly, this demonstrates that the specific analytic structure and massless poles predicted by the general curved space anomaly effective action are in fact a necessary feature of the exact solution of the anomalous CWIs in any d= 4 CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Quantum Systems based upon Galois Fields – from Sub-quantum to Super-quantum Correlations

In this paper, we describe our recent work on discrete quantum theory based on Galois fields. In particular, we discuss how discrete quantum theory sheds new light on the foundations of quantum theory and we review an explicit model of super-quantum correlations we have constructed in this context. Additionally, we discuss the larger questions of the origins and foundations of quantum theory, as well as the relevance of super-quantum theory for the quantum theory of gravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Toward initial conditions of conserved charges. Part I. Spatial correlations of quarks and antiquarks

In this work, we study the spatial correlations among quarks and antiquarks produced at mid-rapidity by gluon pair production in the color glass condensate framework. This paper is the first part of a series in which we calculate a complete set of quark/quark, quark/antiquark, and antiquark/antiquark spatial correlation functions in heavy-light ion collisions, with the goal of incorporating their conserved charges into the initial conditions of hydrodynamics. The physical mechanisms captured in this calculation include geometric, entanglement, and interaction-mediated correlations. In this first paper, we construct the building blocks for the correlations arising from single- and double-pair production, studying in detail the single-pair case and the general features of the double-pair case. We find a rich correlation structure in transverse coordinate space, with different mechanisms dominating over different length scales, and we present explicit results for the quark-antiquark correlations in the single-pair production regime. We reserve a detailed discussion of the double-pair production regime for the next paper in this sequence.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Uniform electron gases. II. The generalized local density approximation in one dimension

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius r{sub s} and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order Møller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems.

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

Final report on NA22 Project: A Comprehensive Capability to Use Prompt Fission Signatures to Detect SNM

The objective of this project is to provide a general capability that will facilitate detection of high-sensitivity nuclear material for both active interrogation and passive systems. Currently these systems are able to use only a small fraction of the information carried by particles emitted during ssion. Our improvements in physics modeling and simulation tools would enable exhaustive use of prompt ssion signatures. In particular, this project will provide a computationally e cient event-by-event description of ssion that explicitly describes all of the correlations associated with the production and subsequent decay of fragments formed in ssion. We will use existing data to validate our model as far as possible, including trying to make use of data from current NA22 funded projects. Once complete, we will make our code, FREYA, publicly available either as a standalone code or as a module in Monte Carlo transport codes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Unraveling the Determinant Mechanisms in Flow-Mediated Crystal Growth and Phase Behaviors

To uncover the critical mechanisms responsible for mesoscopic level development during flow-mediated crystal growth, we develop a semi-two-way hydrodynamic coupled structural phase-field crystal formalism (HXPFC-s2). The new formalism, inspired by previous attempts at coupling hydrodynamic and phase-field crystal (PFC) equations, allows for studying mesoscopic flow-mediated crystallization at diffusive timescales pertinent to industrial applications. Unlike previous efforts, the devised coupling to the structural PFC (XPFC) equations allows generalization to more complex crystal structures through explicit parameterization of the direct correlation function (DCF). Utilizing the HXPFC-s2 formalism, we seek to uncover the determinant physical mechanisms in crystallization under simple shear flows by comparing temperature-driven crystallization to flow-mediated crystallization under varying flow-strengths. Parallels and deviations of under-cooling and flow-strength effects on crystal growth are drawn using the crystal cluster-size and system ordering time evolutions. In doing so, we identify scaling behaviors with a Peclet-like number, Pe∼, a critical Peclet-like number, Pe∼*, and flow-field-crystal plane-dependent interactions. Our findings may be relevant for controlling crystal growth and phase behaviors in flow applications.

Willis, L. Connor (ORCID:0009000961321848)↗
DOE OSTI2024

Yet Another Discriminant Analysis (YADA): A Probabilistic Model for Machine Learning Applications

This paper presents a probabilistic model for various machine learning (ML) applications. While deep learning (DL) has produced state-of-the-art results in many domains, DL models are complex and over-parameterized, which leads to high uncertainty about what the model has learned, as well as its decision process. Further, DL models are not probabilistic, making reasoning about their output challenging. In contrast, the proposed model, referred to as Yet Another Discriminate Analysis(YADA), is less complex than other methods, is based on a mathematically rigorous foundation, and can be utilized for a wide variety of ML tasks including classification, explainability, and uncertainty quantification. YADA is thus competitive in most cases with many state-of-the-art DL models. Ideally, a probabilistic model would represent the full joint probability distribution of its features, but doing so is often computationally expensive and intractable. Hence, many probabilistic models assume that the features are either normally distributed, mutually independent, or both, which can severely limit their performance. YADA is an intermediate model that (1) captures the marginal distributions of each variable and the pairwise correlations between variables and (2) explicitly maps features to the space of multivariate Gaussian variables. Numerous mathematical properties of the YADA model can be derived, thereby improving the theoretic underpinnings of ML. Validation of the model can be statistically verified on new or held-out data using native properties of YADA. However, there are some engineering and practical challenges that we enumerate to make YADA more useful.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Effect of strong electron correlation on the efficiency of photosynthetic light harvesting

Research into the efficiency of photosynthetic light harvesting has focused on two factors: (1) entanglement of chromophores, and (2) environmental noise. While chromophores are conjugated {pi}-bonding molecules with strongly correlated electrons, previous models have treated this correlation implicitly without a mathematical variable to gauge correlation-enhanced efficiency. Here we generalize the single-electron/exciton models to a multi-electron/exciton model that explicitly shows the effects of enhanced electron correlation within chromophores on the efficiency of energy transfer. The model provides more detailed insight into the interplay of electron correlation within chromophores and electron entanglement between chromophores. Exploiting this interplay is assisting in the design of new energy-efficient materials, which are just beginning to emerge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A $n$-vector model for charge transport in molecular semiconductors

We develop a lattice model utilizing coarse-grained molecular sites to study charge transport in molecular semiconducting materials. The model bridges atomistic descriptions and structureless lattice models by mapping molecular structure onto sets of spatial vectors isomorphic with spin vectors in a classical n-vector Heisenberg model. Specifically, this model incorporates molecular topology-dependent orientational and intermolecular coupling preferences, including the direct inclusion of spatially correlated transfer integrals and site energy disorder. This model contains the essential physics required to explicitly simulate the interplay of molecular topology and correlated structural disorder, and their effect on charge transport. As a demonstration of its utility, we apply this model to analyze the effects of long-range orientational correlations, molecular topology, and intermolecular interaction strength on charge motion in bulk molecular semiconductors.

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

CMB probes on the correlated axion isocurvature perturbation

We explore the possible cosmological consequence of the gravitational coupling between the inflaton and axion-like fields. In view of the forthcoming cosmic microwave background (CMB) polarization and lensing data, we study the sensitivity of the CMB data on the cross-correlation between the curvature and axion isocurvature perturbations. Through a concrete example, we illustrate the explicit dependence of the scale dependent cross-correlation power spectrum on the axion parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spatial Decorrelation of Young Stars and Dense Gas as a Probe of the Star Formation–Feedback Cycle in Galaxies

The spatial decorrelation of dense molecular gas and young stars observed on ≲1 kpc scales in nearby galaxies indicates rapid dispersal of star-forming regions by stellar feedback. In this work, we explore the sensitivity of this decorrelation to different processes controlling the structure of the interstellar medium, the abundance of molecular gas, star formation, and feedback in a suite of simulations of an isolated dwarf galaxy with structural properties similar to NGC 300 that self-consistently model radiative transfer and molecular chemistry. Our fiducial simulation reproduces the magnitude of decorrelation and its scale dependence measured in NGC 300, and we show that this agreement is due to different aspects of feedback, including H 2 dissociation, gas heating by the locally variable UV field, early mechanical feedback, and supernovae. In particular, early radiative and mechanical feedback affects the correlation on ≲100 pc scales, while supernovae play a significant role on ≳ 100 pc scales. The correlation is also sensitive to the choice of the local star formation efficiency per free fall time, ϵ ff , which provides a strong observational constraint on ϵ ff when the global star formation rate is independent of its value. Finally, we explicitly show that the degree of correlation between the peaks of molecular gas and star formation density is directly related to the distribution of the lifetimes of star-forming regions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Specific Ion Effects in Lanthanide–Amphiphile Structures at the Air–Water Interface and Their Implications for Selective Separation

The use of surfactants to attract dissolved ions to water surfaces and interfaces is an essential step in both solvent-based and solvent-free separation processes. Here, we have studied the interactions of lanthanide ions in the aqueous subphase with monolayers of dihexadecyl phosphate at air–water interfaces. With heavier lanthanides (atomic number Z ≥ 65) in the subphase, the floating layer can be compressed to an area/molecule of about half the molecular cross section, indicating bilayer formation. X-ray fluorescence and reflectivity data support this conclusion. In the presence of lighter lanthanides (Z < 65), only monolayers are observed. Subphase-concentration-dependent studies using Er 3+ (heavier) and Nd 3+ (lighter) lanthanides show a stepwise progression, with ions attaching to the monolayer only when the solution concentration is >3 × 10 –7 M. Above ~10 –5 M, bilayers form but only in the presence of the heavier lanthanide. Grazing incidence X-ray diffraction shows evidence of lateral ion–ion correlations in the bilayer structure but not in monolayers. Explicit solvent all-atom molecular dynamics simulations confirm the elevated ion–ion correlation in the bilayer system. This bilayer structure isolates heavier lanthanides but not lighter lanthanides from an aqueous solution and is therefore a potential mechanism for the selective separation of heavier lanthanides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Electron correlation dynamics in atoms and molecules

In this paper, we present quantum dynamical calculations on electron correlation dynamics in atoms and molecules using explicitly time-dependent ab initio configuration interaction theory. The goals are (i) to show that in which cases it is possible to switch off the electronic correlation by ultrashort laser pulses, and (ii) to understand the temporal evolution and the time scale on which it reappears. We characterize the appearance of correlation through electron-electron scattering when starting from an uncorrelated state, and we identify pathways for the preparation of a Hartree-Fock state from the correlated, true ground state. Exemplary results for noble gases, alkaline earth elements, and selected molecules are provided. For Mg we show that the uncorrelated state can be prepared using a shaped ultrashort laser pulse.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO 2

Rutile ( R ) phase VO 2 is a quintessential example of a strongly correlated bad metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic ( M 1 ) phase below T MIT ~ 340 K . It has been experimentally illustrated that one can control this transition by doping VO 2 . In particular, doping with oxygen vacancies ( V O ) has been shown to completely suppress this MIT without any structural transition. We explain this suppression by elucidating the influence of oxygen vacancies on the electronic structure of the metallic R phase VO 2 , explicitly treating strong electron-electron correlations using dynamical mean-field theory (DMFT) as well as diffusion Monte Carlo (DMC) flavor of quantum Monte Carlo (QMC) techniques. DMC calculations show a gap closure in the M 1 phase when vacancies are present, suggesting that when vacancies are introduced in the high-temperature rutile phase, the dimerized insulating phase cannot be reached when temperature is lowered. Both DMFT and DMC calculations of nonstoichiometric metallic rutile phase shows that this tendency not to dimerize in the presence of vacancies is because V O 's tend to change the V - 3 d filling away from its nominal half-filled value, with the e g π orbitals competing with the otherwise dominant a 1 g orbital. Loss of this near orbital polarization of the a 1 g orbital is associated with a weakening of electron correlations, especially along the V-V dimerization direction. This removes a charge-density wave (CDW) instability along this direction above a critical doping concentration, which further suppresses the metal-insulator transition. Our research further suggests that the MIT is predominantly driven by a correlation-induced CDW instability along the V-V dimerization direction.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Correlation energy of the uniform electron gas determined by ground-state conditional probability density functional theory

Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate exchange-correlation energies for the ground-state uniform gas. We also use the exchange hole in a CP antiparallel spin calculation to extract the high-density limit. We give a highly accurate analytic solution to the Thomas-Fermi model for this problem, showing its performance relative to Kohn-Sham and may be useful at high temperatures. We explore several approximations to the CP potential. Furthermore, results are compared to accurate parameterizations for both exchange-correlation energies and holes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗