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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

A statistical approach to multifield inflation: many-field perturbations beyond slow roll

We study multifield contributions to the scalar power spectrum in an ensemble of six-field inflationary models obtained in string theory. We identify examples in which inflation occurs by chance, near an approximate inflection point, and we compute the primordial perturbations numerically, both exactly and using an array of truncated models. The scalar mass spectrum and the number of fluctuating fields are accurately described by a simple random matrix model. During the approach to the inflection point, bending trajectories and violations of slow roll are commonplace, and 'many-field' effects, in which three or more fields influence the perturbations, are often important. However, in a large fraction of models consistent with constraints on the tilt the signatures of multifield evolution occur on unobservably large scales. Our scenario is a concrete microphysical realization of quasi-single-field inflation, with scalar masses of order H, but the cubic and quartic couplings are typically too small to produce detectable non-Gaussianity. We argue that our results are characteristic of a broader class of models arising from multifield potentials that are natural in the Wilsonian sense.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Regenesis and quantum traversable wormholes

Recent gravity discussions of a traversable wormhole indicate that in holographic systems signals generated by a source could reappear long after they have dissipated, with the need of only performing some simple operations. In this paper we argue the phenomenon, to which we refer as “regenesis”, is universal in general quantum chaotic many-body systems, and elucidate its underlying physics. The essential elements behind the phenomenon are: (i) scrambling which in a chaotic system makes out-of-time-ordered correlation functions (OTOCs) vanish at large times, (ii) the entanglement structure of the state of the system. The latter aspect also implies that the regenesis phenomenon requires fine tuning of the initial state. Compared to other manifestations of quantum chaos such as the initial growth of OTOCs which deals with early times, and a random matrix-type energy spectrum which reflects very large time behavior, regenesis concerns with intermediate times, of order the scrambling time of a system. We also study the phenomenon in detail in general two-dimensional conformal field theories in the large central charge limit, and highlight some interesting features including a resonant enhancement of regenesis signals near the scrambling time and their oscillations in coupling. Finally, we discuss gravity implications of the phenomenon for systems with a gravity dual, arguing that there exist regimes for which traversability of a wormhole is quantum in nature, i.e. cannot be associated with a semi-classical spacetime causal structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Global calculation of two-neutrino double- β decay within the finite amplitude method in nuclear density functional theory

Two-neutrino double-beta (2νββ) decay has been used to constrain the neutron-proton part of effective interactions, which in turn is used to compute the nuclear matrix elements for neutrinoless double-beta decay, the observation of which would have important consequences for fundamental physics. We carefully examine 2νββ matrix elements within the proton-neutron quasiparticle random-phase approximation with nuclear energy density functionals. Here we work with functionals that are fit globally to single-beta-decay half-lives and charge-exchange giant-resonance energies, but not to 2νββ half-lives themselves, to evaluate the 2νββ nuclear matrix elements for all important nuclei, including those whose half-lives have not yet been measured. Such a comprehensive evaluation in large model spaces without configuration truncation requires an efficient computational scheme; we employ a double contour integration within the finite amplitude method. The results generally reproduce the nuclear matrix element extracted from half-lives well, without the use of any of those half-lives in the fitting procedure. We present predictions of the matrix elements in a total of 27 nuclei with half-lives that are still unmeasured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Kerov's interlacing sequences and random matrices

To a N × N real symmetric matrix Kerov assigns a piecewise linear function whose local minima are the eigenvalues of this matrix and whose local maxima are the eigenvalues of its (N − 1) × (N − 1) submatrix. We study the scaling limit of Kerov's piecewise linear functions for Wigner and Wishart matrices. For Wigner matrices the scaling limit is given by the Verhik-Kerov-Logan-Shepp curve which is known from asymptotic representation theory. For Wishart matrices the scaling limit is also explicitly found, and we explain its relation to the Marchenko-Pastur limit spectral law.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Disordered quivers and cold horizons

We analyze the low temperature structure of a supersymmetric quiver quantum mechanics with randomized superpotential coefficients, treating them as quenched disorder. These theories describe features of the low energy dynamics of wrapped branes, which in large number backreact into extremal black holes. We show that the low temperature theory, in the limit of a large number of bifundamentals, exhibits a time reparametrization symmetry as well as a specific heat linear in the temperature. Both these features resemble the behavior of black hole horizons in the zero temperature limit. We demonstrate similarities between the low temperature physics of the random quiver model and a theory of large N free fermions with random masses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Symmetries and spectral statistics in chaotic conformal field theories

We discuss spectral correlations in coarse-grained chaotic two-dimensional CFTs with large central charge. We study a partition function describing the dense part of the spectrum of primary states in a way that disentangles the chaotic properties of the spectrum from those which are a consequence of Virasoro symmetry and modular invariance. We argue that random matrix universality in the near-extremal limit is an independent feature of each spin sector separately; this is a non-trivial statement because the exact spectrum is fully determined by only the spectrum of spin zero primaries and those of a single non-zero spin (“spectral determinacy”). We then describe an argument analogous to the one leading to Cardy’s formula for the averaged density of states, but in our case applying it to spectral correlations: assuming statistical universalities in the near-extremal spectrum in all spin sectors, we find similar random matrix universality in a large spin regime far from extremality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Classical and quantum simulations of 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory at finite temperature and density

Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics with fundamental implications for condensed matter physics. Here, we simulate such systems using minimally entangled typical thermal state (METTS) approaches, which combine classical random sampling with imaginary-time evolution, implementable on either classical or quantum computers, to estimate thermal averages of observables. We study 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory coupled to spinless fermionic matter, which maps onto a local quantum spin chain. We benchmark both a classical matrix-product-state implementation of METTS and a recently proposed adaptive variational approach for near-term quantum devices, focusing on the equation of state and measures of fermion confinement. Of particular importance is the choice of basis for METTS sampling, which impacts both the sampling overhead and quantum circuit complexity. Our work sets the stage for future studies of strongly coupled gauge theories using classical and quantum hardware.

Chen, I-Chi [Iowa State Univ., Ames, IA (United St↗
DOE OSTI2020

Giant Wilson loops and AdS 2 /dCFT 1

The 1/2-BPS Wilson loop in N = 4 supersymmetric Yang-Mills theory is an important and well-studied example of conformal defect. In particular, much work has been done for the correlation functions of operator insertions on the Wilson loop in the fundamental representation. In this paper, we extend such analyses to Wilson loops in the large-rank symmetric and antisymmetric representations, which correspond to probe D3 and D5 branes with AdS 2 × S 2 and AdS 2 × S 4 worldvolume geometries, ending at the AdS 5 boundary along a one-dimensional contour. We first compute the correlation functions of protected scalar insertions from supersymmetric localization, and obtain a representation in terms of multiple integrals that are similar to the eigenvalue integrals of the random matrix, but with important differences. Using ideas from the Fermi Gas formalism and the Clustering method, we evaluate their large N limit exactly as a function of the ’t Hooft coupling. The results are given by simple integrals of polynomials that resemble the Q-functions of the Quantum Spectral Curve, with integration measures depending on the number of insertions. Next, we study the correlation functions of fluctuations on the probe D3 and D5 branes in AdS. We compute a selection of three- and four-point functions from perturbation theory on the D-branes, and show that they agree with the results of localization when restricted to supersymmetric kinematics. We also explain how the difference of the internal geometries of the D3 and D5 branes manifests itself in the localization computation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Modeling graphene sheet growth and dynamical matrix calculations using molecular dynamics

Molecular dynamics (MD) has been an incredibly useful tool to model physical processes that were synthesized experimentally but not fully understood. MD, through the use of semi-empirical inter-atomic potentials, has allowed understanding of different physical processes in materials science. Yet as well as providing useful insights into materials science, molecular dynamics has a wider range of usability. In this report, I will be detailing how MD can be used to study graphene formation from a carbon liquid which requires high temperatures and pressures. Beyond this, I will describe the usefulness of MD for understanding the physics for phonon transport quantum sensors. To do this, MD was employed to determine the dynamical matrix by treating atoms as coupled oscillators. An accurate understanding of the dynamical matrix of a system is required to calculate the non-equilibrium Green’s function used to describe the phonon transport within phonon wave-guides. I found that, across multiple pressures and temperatures, randomly placed carbon atoms will show evidence of pent-first formation with semi-empirical models. Density functional theory (DFT), on the other hand, was too computationally expensive to use for full scale MD simulations, but we have the possibility of training a machine learned interatomic potential to approximate DFT for carbon in the environments being studied for pent-first graphene sheet formation.

36 MATERIALS SCIENCE↗
DOE OSTI2012

On the connection between quantum and classical descriptions

The review paper presents generalization of d’Alembert’s variational principle: the dynamics of a quantum system for an external observer is defined by the exact equilibrium of all acting in the system forces, including the random quantum force ħj, ∀ ħ. Spatial attention is dedicated to the systems with (hidden) symmetries. It is shown how the symmetry reduces the number of quantum degrees of freedom down to the independent ones. The sin-Gordon model is considered as an example of such field theory with symmetry. It is shown why the particles S -matrix is trivial in that model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Synchronizability of random rectangular graphs

Random rectangular graphs (RRGs) represent a generalization of the random geometric graphs in which the nodes are embedded into hyperrectangles instead of on hypercubes. The synchronizability of RRG model is studied. Both upper and lower bounds of the eigenratio of the network Laplacian matrix are determined analytically. It is proven that as the rectangular network is more elongated, the network becomes harder to synchronize. The synchronization processing behavior of a RRG network of chaotic Lorenz system nodes is numerically investigated, showing complete consistence with the theoretical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Single-Molecule Kinetics of Styrene Hydrogenation on Silica-Supported Vanadium: The Role of Disorder for Single-Atom Catalysts

We report a theoretical approach for the study of supported atom catalysis is developed based on recent advances in the study of single-molecule kinetics. This view is particularly useful in exhibiting the role of disorder in single-atom and single-site catalysts on amorphous supports. The distribution of passage times (or waiting times) through a complex catalytic network originating from a set of coupled active sites is described by a probability distribution function (PDF), f(t), that reflects the local environment of the reaction center. An efficient algorithm is developed based on the linear algebra of the Markov transition matrix that produces f(t) or its moments. The kinetics of the hydrogenation reaction of styrene on an organovanadium(III) catalyst supported on amorphous silica is studied. A kinetic model consisting of three intertwined catalytic cycles emanating from three chemically distinct active sites is proposed to describe the chemistry. Density functional theory (DFT) calculations are employed to determine the free energy barriers of the reactions, which are used to construct the rate coefficient matrix. The disorder induced by the amorphous support material is divided into a low-dimensional short-range component reflecting the covalent structures near the reaction center and a weaker long-range component modeling the bulk randomness. The results are computed and analyzed for a wide range of concentration values and disorder scenarios. The unusual structure in the f(t) PDF is found to occur for certain cases that reveal the contribution of multiple catalytic pathways acting in concert.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
DOE OSTI2013

Low-energy collective modes of deformed superfluid nuclei within the finite-amplitude method

The major challenge for nuclear theory is to describe and predict global properties and collective modes of atomic nuclei. Of particular interest is the response of the nucleus to a time-dependent external field that impacts the low-energy multipole and β -decay strength, as well as individual nuclear excitations. We propose a method to compute low-lying collective modes in deformed nuclei within the finite-amplitude method (FAM) based on the quasiparticle random-phase approximation (QRPA). By using the analytic property of the response function, we find the QRPA amplitudes by computing the residua of the FAM amplitudes by means of a contour integration around the QRPA poles in a complex frequency plane. We use superfluid nuclear density functional theory with Skyrme energy density functionals, the FAM-QRPA approach, and the conventional matrix formulation of the QRPA. We demonstrate that the complex-energy FAM-QRPA method reproduces low-lying collective states obtained within the conventional matrix formulation of the QRPA theory. Illustrative calculations are performed for the isoscalar monopole strength in deformed 24 Mg and for low-lying $K = 0$ quadrupole vibrational modes of deformed Yb and Er isotopes. The proposed FAM-QRPA approach, in addition to providing a quick estimate of various strength functions, allows one to efficiently calculate the individual QRPA amplitudes of the low-lying collective modes in spherical and deformed nuclei throughout the entire nuclear landscape, in particular shape-vibrational and pairing-vibrational modes and β -decay rates. It can also be employed in microscopic approaches to large-amplitude nuclear collective motion based on the adiabatic self-consistent collective coordinate method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Effects of Interface Induced Natural Strains on Magnetic Properties of FeRh

FeRh is a unique alloy which shows temperature dependent phase transition magnetic properties. The lattice parameter (a) of this CsCl-type (B2) structure is 4.1712 Å. It undergoes a first order transition from antiferromagnetic (AFM) to ferromagnetic (FM) order at around 370K and hysteretic behavior while cooling and heating. This meta-magnetic transition of FeRh is accompanied by an isotropic expansion in the unit cell volume, which indicates strong coupling between magnetic and structural properties of FeRh. Consequently, the magnetic and transport properties, such as magnetoresistance (MR), are changed during the transition. Due to its unique thermo-magnetic behaviors, FeRh is very important for future spintronic devices. The structure could be applicable for MR devices such as memory, sensors, and many other applications. It is critical to understand how to systematically influence phase transition of FeRh from naturally applied strains. Here, we investigate magnetic properties of FeRh in different strain environments induced by the substrates with different lattice parameters. The study was performed using synchrotron radiation, temperature dependent magnetometry, and magnetic scanning probe microscopy in addition to Landau theory calculations. We found that the naturally induced strains could modulate the magnetic phase locally and globally. The presence of the segments from the nucleation of the ferromagnetic domains, with a very thin layer in the antiferromagnetic matrix and the domain growth, were observed gradually. Using the systematic phenomena, it could be used for immediate applications in the future generation of phase change random access memory (PC-RAM) devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Faster Johnson–Lindenstrauss transforms via Kronecker products

The Kronecker product is an important matrix operation with a wide range of applications in signal processing, graph theory, quantum computing and deep learning. In this work, we introduce a generalization of the fast Johnson–Lindenstrauss projection for embedding vectors with Kronecker product structure, the Kronecker fast Johnson–Lindenstrauss transform (KFJLT). The KFJLT reduces the embedding cost by an exponential factor of the standard fast Johnson–Lindenstrauss transform’s cost when applied to vectors with Kronecker structure, by avoiding explicitly forming the full Kronecker products. Here, we prove that this computational gain comes with only a small price in embedding power: consider a finite set of $p$ points in a tensor product of $d$ constituent Euclidean spaces $\bigotimes _{k=d}^{1}{\mathbb{R}}^{n_k}$, and let $N = \prod _{k=1}^{d}n_k$. With high probability, a random KFJLT matrix of dimension $m \times N$ embeds the set of points up to multiplicative distortion $(1\pm \varepsilon )$ provided $m \gtrsim \varepsilon ^{-2} \, \log ^{2d - 1} (p) \, \log N$. We conclude by describing a direct application of the KFJLT to the efficient solution of large-scale Kronecker-structured least squares problems for fitting the CP tensor decomposition.

Kronecker structure↗
DOE OSTI2016

Precipitation of coherent Ni{sub 2}(Cr, W) superlattice in an Ni–Cr–W superalloy

It is demonstrated that a nanometer-sized Ni{sub 2}(Cr, W) superlattice with a Pt{sub 2}Mo-type structure can precipitate in an Ni–Cr–W alloy by means of a simple aging treatment at 550 °C. The dark-field image of short-range order domains has been found for the first time experimentally. The mechanism of short-range order to long-range order transformation has been revealed based on transmission electron microscopy result and static concentration waves theory and found to be continuous ordering. The randomness of the transformation of static concentration waves leads to equiprobable occurrence of the different variants. The transformation of short-range order to long-range order gives rise to the Pt{sub 2}Mo-type Ni{sub 2}(Cr, W) superlattice. The interfaces between Ni{sub 2}(Cr, W) and Ni-based matrix and the different variants of Ni{sub 2}(Cr, W) have been investigated by high resolution transmission electron microscopy. The results reveal that the interfaces between Ni{sub 2}(Cr, W) and surrounding matrix are coherent at the atomic scale. - Highlights: • The DF image of SRO cluster has been found for the first time experimentally. • The transformation of SRO to LRO gives rise to the Pt{sub 2}Mo-type Ni{sub 2}(Cr, W). • Variants of Ni{sub 2}(Cr, W) occur equiprobably. • The interfaces between Ni{sub 2}(Cr, W) and matrix are coherent at the atomic scale.

36 MATERIALS SCIENCE↗