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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

The ring polymer molecular dynamics (RPMD) method has gained popularity in recent years as a simple approximation for calculating real time quantum correlation functions in condensed media. However, the extent to which RPMD captures real dynamical quantum effects and why it fails under certain situations have not been clearly understood. Addressing this issue has been difficult in the absence of a genuine justification for the RPMD algorithm starting from the quantum Liouville equation. To this end, a new and exact path integral formalism for the calculation of real time quantum correlation functions is presented in this work, which can serve as a rigorous foundation for the analysis of the RPMD method as well as providing an alternative derivation of the well established centroid molecular dynamics method. The new formalism utilizes the cyclic symmetry of the imaginary time path integral in the most general sense and enables the expression of Kubo-transformed quantum time correlation functions as that of physical observables pre-averaged over the imaginary time path. Upon filtering with a centroid constraint function, the formulation results in the centroid dynamics formalism. Upon filtering with the position representation of the imaginary time path integral, we obtain an exact quantum dynamics formalism involving the same variables as the RPMD method. The analysis of the RPMD approximation based on this approach clarifies that an explicit quantum dynamical justification does not exist for the use of the ring polymer harmonic potential term (imaginary time kinetic energy) as implemented in the RPMD method. It is analyzed why this can cause substantial errors in nonlinear correlation functions of harmonic oscillators. Such errors can be significant for general correlation functions of anharmonic systems. We also demonstrate that the short time accuracy of the exact path integral limit of RPMD is of lower order than those for finite discretization of path. The present quantum dynamics formulation also serves as the basis for developing new quantum dynamical methods that utilize the cyclic nature of the imaginary time path integral.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Operator constraints for twist-3 functions and Lorentz invariance properties of twist-3 observables

We investigate the behavior under Lorentz transformations of perturbative coefficient functions in a collinear twist-3 formalism relevant for high-energy observables including transverse polarization of hadrons. We argue that those perturbative coefficient functions can, a priori , acquire quite different yet Lorentz-invariant forms in various frames. This somewhat surprising difference can be traced back to a general dependence of the perturbative coefficient functions on light cone vectors which are introduced by the twist-3 factorization formulas and which are frame-dependent. One can remove this spurious frame dependence by invoking so-called Lorentz invariance relations (LIRs) between twist-3 parton correlation functions. Some of those relations for twist-3 distribution functions were discussed in the literature before. In this paper we derive the corresponding LIRs for twist-3 fragmentation functions. We explicitly demonstrate that these LIRs remove the light cone vector dependence by considering transverse spin observables in the single-inclusive production of hadrons in lepton-nucleon collisions, ℓN→hX. Furthermore, with the LIRs in hand, we also show that twist-3 observables in general can be written solely in terms of three-parton correlation functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Toward the analytic bootstrap of energy correlators

In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}$ = 4 super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour techniques, general physical constraints such as pole cancellations, and power correction data in the singular limits to determine its analytic expression. In contrast to previous bootstrap studies restricted to scattering amplitudes for supersymmetric theories, our framework makes use of the properties of Feynman integrals, marking a significant step toward bootstrapping realistic QCD observables. Using this method, we derive analytic expressions for leading-order three-point energy correlators in the multi-collinear limit with equal and unequal energy weights, where the latter are crucial ingredients for projected N -point energy correlators. We also apply the recently developed technique of analytic regression with lattice reduction as a way to bypass needing explicit expressions for the singular limits. Bridging theoretical advances in scattering amplitudes with the renewed interest in weighted cross-sections, our work opens the door to precision tests of QCD dynamics through analytic event-shape predictions.

jet substructure↗
DOE OSTI2019

Notes on the D = 11 pure spinor superparticle

The D = 11 pure spinor superparticle has been shown to describe linearized D = 11supergravityinamanifestlycovariantway. Anumberofauthorshaveproposedthat its correlation functions be used to compute amplitudes. The use of the scalar structure of the eleven-dimensional pure spinor top cohomology introduces a natural measure for computing such correlation functions. This prescription requires the construction of ghost number one and zero vertex operators. In these notes, we construct explicitly a ghost number one vertex operator but show the incompatibiliy of a ghost number zero vertex operator satisfying a standard descent equation for D = 11 supergravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Cosmological constraints from galaxy–lensing cross-correlations using BOSS galaxies with SDSS and CMB lensing

ABSTRACT We present cosmological parameter constraints based on a joint modelling of galaxy–lensing cross-correlations and galaxy clustering measurements in the SDSS, marginalizing over small-scale modelling uncertainties using mock galaxy catalogues, without explicit modelling of galaxy bias. We show that our modelling method is robust to the impact of different choices for how galaxies occupy dark matter haloes and to the impact of baryonic physics (at the $\sim 2{{\ \rm per\ cent}}$ level in cosmological parameters) and test for the impact of covariance on the likelihood analysis and of the survey window function on the theory computations. Applying our results to the measurements using galaxy samples from BOSS and lensing measurements using shear from SDSS galaxies and CMB lensing from Planck, with conservative scale cuts, we obtain $S_8\equiv \left(\frac{\sigma _8}{0.8228}\right)^{0.8}\left(\frac{\Omega _\mathrm{ m}}{0.307}\right)^{0.6}=0.85\pm 0.05$ (stat.) using LOWZ × SDSS galaxy lensing, and S8 = 0.91 ± 0.1 (stat.) using combination of LOWZ and CMASS × Planck CMB lensing. We estimate the systematic uncertainty in the galaxy–galaxy lensing measurements to be $\sim 6{{\ \rm per\ cent}}$ (dominated by photometric redshift uncertainties) and in the galaxy–CMB lensing measurements to be $\sim 3{{\ \rm per\ cent}}$, from small-scale modelling uncertainties including baryonic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Toward the Analytic Bootstrap of Energy Correlators

In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in N = 4 N=4 super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour techniques, general physical constraints such as pole cancellations, and power correction data in the singular limits to determine its analytic expression. In contrast to previous bootstrap studies restricted to scattering amplitudes for supersymmetric theories, our framework makes use of the properties of Feynman integrals, marking a significant step toward bootstrapping realistic QCD observables. Using this method, we derive analytic expressions for leading-order three-point energy correlators with equal and unequal energy weights, where the latter are crucial ingredients for projected N N-point energy correlators. We also apply the recently developed technique of analytic regression with lattice reduction as a way to bypass needing explicit expressions for the singular limits. Bridging theoretical advances in scattering amplitudes with the renewed interest in weighted cross-sections, our work opens the door to precision tests of QCD dynamics through analytic event-shape predictions.

Gong, Jianyu [State Key Laboratory]↗
DOE OSTI2018

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

In this work, we investigate how geometric changes influence the static dipole polarizability ($α$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$ζ$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $C_6$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H 2 O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $α$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($α$ iso ) and nearly 50% to the anisotropic ($α$ aniso ) polarizability values. In doing so, we find that $α$ iso = 9.8307 bohr 3 , which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr 3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.

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

PROBABILITY DISTRIBUTION FUNCTIONS OF COSMOLOGICAL LENSING: CONVERGENCE, SHEAR, AND MAGNIFICATION

We perform high-resolution ray-tracing simulations to investigate probability distribution functions (PDFs) of lensing convergence, shear, and magnification on distant sources up to the redshift of z{sub s} = 20. We pay particular attention to the shot noise effect in N-body simulations by explicitly showing how it affects the variance of the convergence. We show that the convergence and magnification PDFs are closely related to each other via the approximate relation {mu} = (1 - {kappa}){sup -2}, which can reproduce the behavior of PDFs surprisingly well up to the high magnification tail. The mean convergence measured in the source plane is found to be systematically negative, rather than zero as often assumed, and is correlated with the convergence variance. We provide simple analytical formulae for the PDFs, which reproduce simulated PDFs reasonably well for a wide range of redshifts and smoothing sizes. As explicit applications of our ray-tracing simulations, we examine the strong-lensing probability and the magnification effects on the luminosity functions of distant galaxies and quasars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Coarse-grained explicit-solvent molecular dynamics simulations of semidilute unentangled polyelectrolyte solutions

In this study, we present results from explicit-solvent coarse-grained molecular dynamics (MD) simulations of fully charged, salt-free, and unentangled polyelectrolytes in semidilute solutions. The inclusion of a polar solvent in the model allows for a more physical representation of these solutions at concentrations, where the assumptions of a continuum dielectric medium and screened hydrodynamics break down. The collective dynamic structure factor of polyelectrolytes, S(q, t), showed that at q > q*, where q* = 2π/ξ is the polyelectrolyte peak in the structure factor S(q) and ξ is the correlation length, the relaxation time obtained from fits to stretched exponential was $\tau$ KWW ~ q -3 , which describes unscreened Zimm-like dynamics. This is in contrast to implicit-solvent simulations using a Langevin thermostat where $\tau$ KWW ~ q -2 . At q < q*, a crossover region was observed that eventually transitions to another inflection point $\tau$ KWW ~ q -2 at length scales larger than ξ for both implicit- and explicit-solvent simulations. The simulation results were also compared to scaling predictions for correlation length, ξ ~ c$-½\atop{p}$, specific viscosity, η sp ~ c$½\atop{p}$, and diffusion coefficient, D ~ c$0\atop{p}$, where c p is the polyelectrolyte concentration. The scaling prediction for ξ holds; however, deviations from the predictions for η sp and D were observed for systems at higher c p , which are in qualitative agreements with recent experimental results. This study highlights the importance of explicit-solvent effects in molecular dynamics simulations, particularly in semidilute solutions, for a better understanding of polyelectrolyte solution behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Closed hierarchies and non-equilibrium steady states of driven systems

We present a class of tractable non-equilibrium dynamical quantum systems which includes combinations of injection, detection and extraction of particles interspersed by unitary evolution. We show how such operations generate a hierarchy of equations tying lower correlation functions with higher order ones. The hierarchy closes for particular choices of measurements and leads to a rich class of evolutions whose long time behavior can be simulated efficiently. In particular, we use the method to describe the dynamics of current generation through a generalized quantum exclusion process, and exhibit an explicit formula for the long time energy distribution in the limit of weak driving.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantum Monte Carlo formalism for dynamical pions and nucleons

In most simulations of nonrelativistic nuclear systems, the wave functions found solving the many-body Schrodinger equations describe the quantum-mechanical amplitudes of the nucleonic degrees of freedom. In those simulations the pionic contributions are encoded in nuclear potentials and electroweak currents, and they determine the low-momentum behavior. In this work we present an alternative quantum Monte Carlo formalism in which both relativistic pions and nonrelativistic nucleons are explicitly included in the quantum-mechanical states of the system. We report the renormalization of the nucleon mass as a function of the momentum cutoff, a Euclidean time density correlation function that deals with the short-time nucleon diffusion, and the pion cloud density and momentum distributions. In the two-nucleon sector we show that the interaction of two static nucleons at large distances reduces to the one-pion exchange potential, and we fit the low-energy constants of the contact interactions to reproduce the binding energy of the deuteron and two neutrons in finite volumes. We show that the method can be readily applied to light-nuclei.

Madeira, Lucas↗
DOE OSTI2011

Task-based weights for photon counting spectral x-ray imaging

Purpose: To develop a framework for taking the spatial frequency composition of an imaging task into account when determining optimal bin weight factors for photon counting energy sensitive x-ray systems. A second purpose of the investigation is to evaluate the possible improvement compared to using pixel based weights. Methods: The Fourier based approach of imaging performance and detectability index d' is applied to pulse height discriminating photon counting systems. The dependency of d' on the bin weight factors is made explicit, taking into account both differences in signal and noise transfer characteristics across bins and the spatial frequency dependency of interbin correlations from reabsorbed scatter. Using a simplified model of a specific silicon detector, d' values for a high and a low frequency imaging task are determined for optimal weights and compared to pixel based weights. Results: The method successfully identifies bins where a large point spread function degrades detection of high spatial frequency targets. The method is also successful in determining how to downweigh highly correlated bins. Quantitative predictions for the simplified silicon detector model indicate that improvements in the detectability index when applying task-based weights instead of pixel based weights are small for high frequency targets, but could be in excess of 10% for low frequency tasks where scatter-induced correlation otherwise degrade detectability. Conclusions: The proposed method makes the spatial frequency dependency of complex correlation structures between bins and their effect on the system detective quantum efficiency easier to analyze and allows optimizing bin weights for given imaging tasks. A potential increase in detectability of double digit percents in silicon detector systems operated at typical CT energies (100 kVp) merits further evaluation on a real system. The method is noted to be of higher relevance for silicon detectors than for cadmium (zink) telluride detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Transport properties in dilute UN ( X ) solid solutions ( X = Xe , Kr )

Uranium nitride (UN) is a candidate fuel for current GEN III fission reactors, for which it is investigated as an accident-tolerant fuel, as well as for future GEN IV reactors. In this study, we investigate the kinetic properties of gas fission products (Xe and Kr) in UN. Binding and migration energies are obtained using density functional theory, with an added Hubbard correlation to model f electrons, and the occupation matrix control scheme to avoid metastable states. These energies are then used as input for the self-consistent mean field method which enables to determine transport coefficients for vacancy-mediated diffusion of Xe and Kr on the U sublattice. The magnetic ordering of the UN structure is explicitly taken into account, for both energetic and transport properties. Solute diffusivities are compared with experimental measurements and the effect of various parameters on the theoretical model is carefully investigated. We find that kinetic correlations are very strong in this system, and that despite atomic migration anisotropy, macroscopic solute diffusivities show limited anisotropy. Our model indicates that the discrepancy between experimental measurements probably results from different irradiation conditions, and hence different defect concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Extremely correlated Fermi liquids in the limit of infinite dimensions

We study the infinite spatial dimensionality limit (d→∞) of the recently developed Extremely Correlated Fermi Liquid (ECFL) theory (Shastry 2011, 2013) [17,18] for the t–J model at J=0. We directly analyze the Schwinger equations of motion for the Gutzwiller projected (i.e. U=∞) electron Green’s function G. From simplifications arising in this limit d→∞, we are able to make several exact statements about the theory. The ECFL Green’s function is shown to have a momentum independent Dyson (Mori) self energy. For practical calculations we introduce a partial projection parameter λ, and obtain the complete set of ECFL integral equations to O(λ{sup 2}). In a related publication (Zitko et al. 2013) [23], these equations are compared in detail with the dynamical mean field theory for the large U Hubbard model. Paralleling the well known mapping for the Hubbard model, we find that the infinite dimensional t–J model (with J=0) can be mapped to the infinite-U Anderson impurity model with a self-consistently determined set of parameters. This mapping extends individually to the auxiliary Green’s function g and the caparison factor μ. Additionally, the optical conductivity is shown to be obtainable from G with negligibly small vertex corrections. These results are shown to hold to each order in λ. -- Highlights: •Infinite-dimensional t–J model (J=0) studied within new ECFL theory. •Mapping to the infinite U Anderson model with self consistent hybridization. •Single particle Green’s function determined by two local self energies. •Partial projection through control variable λ. •Expansion carried out to O(λ{sup 2}) explicitly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Retention of Conformational Entropy upon Calmodulin Binding to Target Peptides is Driven by Transient Salt Bridges

Calmodulin (CaM) is a highly flexible calcium-binding protein that mediates signal transduction through an ability to differentially bind to highly variable binding sequences in target proteins. To identify how binding affects CaM motions, and its relationship to conformational entropy and target peptide sequence, we have employed fully atomistic, explicit solvent molecular dynamics simulations of unbound CaM and CaM bound to five different target peptides. The calculated CaM conformational binding entropies correlate with experimentally derived conformational entropies with a correlation coefficient R2 of 0.95. Selected side-chain interactions with target peptides restrain interhelical loop motions, acting to tune the conformational entropy of the bound complex via widely distributed CaM motions. In the complex with the most conformational entropy retention (CaM in complex with the neuronal nitric oxide synthase binding sequence), Lys-148 at the C-terminus of CaM forms transient salt bridges alternating between Glu side chains in the N-domain, the central linker, and the binding target. Additional analyses of CaM structures, fluctuations, and CaM-target interactions illuminate the interplay between electrostatic, side chain, and backbone properties in the ability of CaM to recognize and discriminate against targets by tuning its conformational entropy, and suggest a need to consider conformational dynamics in optimizing binding affinities.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2016

Sensor network based solar forecasting using a local vector autoregressive ridge framework

The significant improvements and falling costs of photovoltaic (PV) technology make solar energy a promising resource, yet the cloud induced variability of surface solar irradiance inhibits its effective use in grid-tied PV generation. Short-term irradiance forecasting, especially on the minute scale, is critically important for grid system stability and auxiliary power source management. Compared to the trending sky imaging devices, irradiance sensors are inexpensive and easy to deploy but related forecasting methods have not been well researched. The prominent challenge of applying classic time series models on a network of irradiance sensors is to address their varying spatio-temporal correlations due to local changes in cloud conditions. We propose a local vector autoregressive framework with ridge regularization to forecast irradiance without explicitly determining the wind field or cloud movement. By using local training data, our learned forecast model is adaptive to local cloud conditions and by using regularization, we overcome the risk of overfitting from the limited training data. Our systematic experimental results showed an average of 19.7% RMSE and 20.2% MAE improvement over the benchmark Persistent Model for 1-5 minute forecasts on a comprehensive 25-day dataset.

54 ENVIRONMENTAL SCIENCES↗