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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Excited-state quantum phase transitions in systems with two degrees of freedom: II. Finite-size effects

This article extends our previous analysis Stránský et al. (2014) of Excited-State Quantum Phase Transitions (ESQPTs) in systems of dimension two. We focus on the oscillatory component of the quantum state density in connection with ESQPT structures accompanying a first-order ground-state transition. It is shown that a separable (integrable) system can develop rather strong finite-size precursors of ESQPT expressed as singularities in the oscillatory component of the state density. The singularities originate in effectively 1-dimensional dynamics and in some cases appear in multiple replicas with increasing excitation energy. Using a specific model example, we demonstrate that these precursors are rather resistant to proliferation of chaotic dynamics. - Highlights: • Oscillatory components of state density and spectral flow studied near ESQPTs. • Enhanced finite-size precursors of ESQPT caused by fully/partly separable dynamics. • These precursors appear due to criticality of a subsystem with lower dimension. • Separability-induced finite-size effects disappear in case of fully chaotic dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Emergent geometry experienced by fermions in graphene in the presence of dislocations

In graphene in the presence of strain the elasticity theory metric naturally appears. However, this is not the one experienced by fermionic quasiparticles. Fermions propagate in curved space, whose metric is defined by expansion of the effective Hamiltonian near the topologically protected Fermi point. We discuss relation between both types of metric for different parametrizations of graphene surface. Next, we extend our consideration to the case, when the dislocations are present. We consider the situation, when the deformation is described by elasticity theory and calculate both torsion and emergent magnetic field carried by the dislocation. The dislocation carries singular torsion in addition to the quantized flux of emergent magnetic field. Both may be observed in the scattering of quasiparticles on the dislocation. Emergent magnetic field flux manifests itself in the Aharonov–Bohm effect while the torsion singularity results in Stodolsky effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Gravastars with higher dimensional spacetimes

Highlights: • A model of compact star in the higher dimensional spacetime is studied. • Cosmological constant is included in its purely constant character. • The star is described by interior region, intermediate thin spherical shell and exterior region. • Exact solutions are obtained which provide non-singular stable stellar system. - Abstract: We present a new model of gravastar in the higher dimensional Einsteinian spacetime including Einstein’s cosmological constant Λ. Following Mazur and Mottola (2001, 2004) we design the star with three specific regions, as follows: (I) Interior region, (II) Intermediate thin spherical shell and (III) Exterior region. The pressure within the interior region is equal to the negative matter density which provides a repulsive force over the shell. This thin shell is formed by ultra relativistic plasma, where the pressure is directly proportional to the matter-energy density which does counter balance the repulsive force from the interior whereas the exterior region is completely vacuum assumed to be de Sitter spacetime which can be described by the generalized Schwarzschild solution. With this specification we find out a set of exact non-singular and stable solutions of the gravastar which seems physically very interesting and reasonable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Existence and classification of pseudo-asymptotic solutions for Tolman–Oppenheimer–Volkoff systems

The Tolman–Oppenheimer–Volkoff (TOV) equations are a partially uncoupled system of nonlinear and non-autonomous ordinary differential equations which describe the structure of isotropic spherically symmetric static fluids. Nonlinearity makes finding explicit solutions of TOV systems very difficult and such solutions are very rare. In this paper we introduce the notion of pseudo-asymptotic TOV systems and we show that the space of such systems is at least fifteen-dimensional. We also show that if the system is defined in a suitable domain (meaning the extended real line), then well-behaved pseudo-asymptotic TOV systems are genuine TOV systems in that domain, ensuring the existence of new fourteen analytic solutions for extended TOV equations. The pseudo-asymptotic solutions are classified according to the nature of the matter (ordinary or exotic) and to the existence of cavities and singularities. It is shown that at least three of them are realistic, in the sense that they are formed only by ordinary matter and contain no cavities or singularities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Coulomb wave functions in momentum space

We present an algorithm to calculate non-relativistic partial-wave Coulomb functions in momentum space. The arguments are the Sommerfeld parameter η, the angular momentum l, the asymptotic momentum q and the 'running' momentum p, where both momenta are real. Since the partial-wave Coulomb functions exhibit singular behavior when p → q, different representations of the Legendre functions of the 2nd kind need to be implemented in computing the functions for the values of p close to the singularity and far away from it. The code for the momentum-space Coulomb wave functions is applicable for values of vertical bar eta vertical bar in the range of 10 -1 to 10, and thus is particularly suited for momentum space calculations of nuclear reactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Accelerating multigrid with streaming chiral SVD for Wilson fermions in lattice QCD

A modification to the setup algorithm for the multigrid preconditioner of Wilson fermions in lattice QCD is presented. A larger basis of test vectors than that used in regular multigrid is calculated by the smoother and truncated by singular value decomposition on the chiral components of the test vectors. The truncated basis is used to form the prolongation and restriction matrices of the multigrid hierarchy. This modification of the setup method is demonstrated to increase the convergence of linear solvers on an anisotropic lattice with m π ≈ 239 MeV from the Hadron Spectrum Collaboration and an isotropic lattice with m π ≈ 220 MeV from the MILC Collaboration. The lattice volume dependence of the method is also examined. Increasing the number of test vectors improves speedup up to a point, but storing these vectors becomes impossible in limited memory resources such as GPUs. To address storage cost, we implement a streaming singular value decomposition of the basis of test vectors on the chiral components and demonstrate a decrease in the number of fine level iterations by a factor of 1.7 for m q ≈ m crit

Iterative methods↗
DOE OSTI2023

The physics of desiccation cracks 2: Modeling and prediction of the crack patterns

Here, this paper extends the experimental results of our companion paper by modeling and predicting the onset and pattern formation of desiccation cracks in geomaterials (Ruoyu et al., 2023). Thin-layer silt samples in controlled atmospheric conditions were tested to obtain the surface strain maps with the digital image correlation (DIC) method during dehydration. Support experiments, including consolidation and displacement-controlled triaxial tests, were conducted for the properties of geomaterials. These experimental results were used to validate a viscoplastic theoretical model by comparing cracks and singularities locations that distribute following the Cnoidal wave pattern. A critical value exists in the viscoplastic model that determines the number of singularities, which accurately predicts the number of cracks in the experiment. The critical values contain two crucial parameters: rate sensitivity and λ. Rate sensitivity describes the rate-dependent stress–strain relation, while λ shows the ability of pore pressure redistribution under the external mechanical loading rate. These results provide a new view to analyze the desiccation cracks considering the rate-dependent viscoplasticity.

42 ENGINEERING↗
DOE OSTI2013

A high-order integral solver for scalar problems of diffraction by screens and apertures in three-dimensional space

We present a novel methodology for the numerical solution of problems of diffraction by infinitely thin screens in three-dimensional space. Our approach relies on new integral formulations as well as associated high-order quadrature rules. The new integral formulations involve weighted versions of the classical integral operators related to the thin-screen Dirichlet and Neumann problems as well as a generalization to the open-surface problem of the classical Calderón formulae. The high-order quadrature rules we introduce for these operators, in turn, resolve the multiple Green function and edge singularities (which occur at arbitrarily close distances from each other, and which include weakly singular as well as hypersingular kernels) and thus give rise to super-algebraically fast convergence as the discretization sizes are increased. When used in conjunction with Krylov-subspace linear algebra solvers such as GMRES, the resulting solvers produce results of high accuracy in small numbers of iterations for low and high frequencies alike. We demonstrate our methodology with a variety of numerical results for screen and aperture problems at high frequencies—including simulation of classical experiments such as the diffraction by a circular disc (featuring in particular the famous Poisson spot), evaluation of interference fringes resulting from diffraction across two nearby circular apertures, as well as solution of problems of scattering by more complex geometries consisting of multiple scatterers and cavities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Multiscale geometric modeling of macromolecules I: Cartesian representation

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace–Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Mechanics of finite cracks in dissimilar anisotropic elastic media considering interfacial elasticity

Interfacial crack fields and singularities in bimaterial interfaces (i.e., grain boundaries or dissimilar materials interfaces) are considered through a general formulation for two-dimensional (2-D) anisotropic elasticity while accounting for the interfacial structure by means of an interfacial elasticity paradigm. The interfacial elasticity formulation introduces boundary conditions that are effectively equivalent to those for a weakly bounded interface. This formalism considers the 2-D crack-tip elastic fields using complex variable techniques. While the consideration of the interfacial elasticity does not affect the order of the singularity, it modifies the oscillatory effects associated with problems involving interface cracks. Constructive or destructive “interferences” are directly affected by the interface structure and its elastic response. Furthermore, this general formulation provides an insight on the physical significance and the obvious coupling between the interface structure and the associated mechanical fields in the vicinity of the crack tip.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Systematic and statistical uncertainties of the hilbert-transform based high-precision FID frequency extraction method

Pulsed nuclear magnetic resonance (NMR) is widely used in high-precision magnetic field measurements. The absolute value of the magnetic field is determined from the precession frequency of nuclear magnetic moments. The Hilbert transform is widely used to extract the phase function from the observed free induction decay (FID) signal and then its frequency. In this paper, a detailed implementation of a Hilbert-transform based FID frequency extraction method is described. How artifacts and noise level in the FID signal affect the extracted phase function are derived analytically. A method of mitigating the artifacts in the extracted phase function of an FID is discussed. Correlations between noises of the phase function samples are studied for different noise spectra. We discovered that the error covariance matrix for the extracted phase function is nearly singular and improper for constructing the $\chi^2$ used in the fitting routine. A down-sampling method for fixing the singular covariance matrix has been developed, so that the minimum $\chi^2$-fit yields properly the statistical uncertainty of the extracted frequency. Other practical methods of obtaining the statistical uncertainty are also discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

PythonFOAM: In-situ data analyses with OpenFOAM and Python

Here, we outline the development of a general-purpose Python-based data analysis tool for OpenFOAM. Our implementation relies on the construction of OpenFOAM applications that have bindings to data analysis libraries in Python. Double precision data in OpenFOAM is cast to a NumPy array using the NumPy C-API and Python modules may then be used for arbitrary data analysis and manipulation on flow-field information. We highlight how the proposed wrapper may be used for an in-situ online singular value decomposition (SVD) implemented in Python and accessed from the OpenFOAM solver PimpleFOAM. Here, 'in-situ' refers to a programming paradigm that allows for a concurrent computation of the data analysis on the same computational resources utilized for the partial differential equation solver. In addition, to demonstrate parallel deployments, we deploy a distributed SVD, which collects snapshot data across the ranks of a distributed simulation to compute the global left singular vectors. Crucially, both OpenFOAM and Python share the same message passing interface (MPI) communicator for this deployment which allows Python objects and functions to exchange NumPy arrays across ranks. Subsequently, we provide scaling assessments of this distributed SVD on multiple nodes of Intel Broadwell and KNL architectures for canonical test cases such as the large eddy simulations of a backward facing step and a channel flow at friction Reynolds number of 395. Finally, we demonstrate the deployment of a deep neural network for compressing the flow-field information using an autoencoder to demonstrate an ability to use state-of-the-art machine learning tools in the Python ecosystem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Universality driven analytic structure of QCD crossover: radius of convergence and QCD critical point

Recent lattice QCD calculations show strong indications that the crossover of QCD at zero baryon chemical potential (µB) is a remnant of the second order chiral phase transition. The non-universal parameters needed to map temperature T and µ B to the universal properties of the second order chiral phase transition were determined by lattice QCD calculations. Motivated by these advances, first, we discuss the analytic structure of the partition function - the so-called Yang-Lee edge singularity - in the QCD crossover regime, solely based on universal properties. Then, utilizing the lattice calculated non-universal parameters, we map this singularity to the real T and complex µ B plane, in order to find the radius of convergence for a Taylor series expansion of QCD partition function around µ B = 0 in the QCD crossover regime. Our most important findings are: (i) An universality-based estimate of the radius of convergence around µ B = 0; (ii) Universality and lattice QCD based constraints on the location of the QCD critical point in the T - µ B plane.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Topology of pocket formation in turbulent premixed flames

In turbulent premixed flame propagation, the formation of isolated pockets of reactants or products is associated with flame pinch–off events which cause rapid changes in the flame surface area. Previous topological analysis of these phenomena has been carried out based on Morse theory and Direct Numerical Simulation (DNS) in two spatial dimensions. The present work extends the topological analysis to three dimensions with emphasis on the formation and subsequent burnout of reactant pockets. Singular behaviour observed previously for terms of the Surface Density Function (SDF) transport equation in the two–dimensional case is shown to occur also in three dimensions. Further singular behaviour is observed in the displacement speed close to reactant pocket burnout. In conclusion, the theory is compared against DNS data from hydrogen–air flames and good agreement is obtained.

42 ENGINEERING↗
DOE OSTI2020

Novel strategies for modal-based structural material identification

Here, we present modal-based methods for model calibration in structural dynamics, and address several key challenges in the solution of gradient-based optimization problems with eigenvalues and eigenvectors, including the solution of singular Helmholtz problems encountered in sensitivity calculations, non-differentiable objective functions caused by mode swapping during optimization, and cases with repeated eigenvalues. Unlike previous literature that relied on direct solution of the eigenvector adjoint equations, we present a parallel iterative domain decomposition strategy (Adjoint Computation via Modal Superposition with Truncation Augmentation) for the solution of the singular Helmholtz problems. For problems with repeated eigenvalues we present a novel Mode Separation via Projection algorithm, and in order to address mode swapping between inverse iterations we present a novel Injective mode ordering metric. We present the implementation of these methods in a massively parallel finite element framework with the ability to use measured modal data to extract unknown structural model parameters from large complex problems. A series of increasingly complex numerical examples are presented that demonstrate the implementation and performance of the methods in a massively parallel finite element framework [7], [5], using gradient-based optimization techniques in the Rapid Optimization Library (ROL) [21].

36 MATERIALS SCIENCE↗
DOE OSTI2020

Transients following the loss of detonation confinement

We present a theory for the evolution of a one-dimensional, steady-state detonation reaction zone to a two-dimensional reaction zone, when the explosive experiences a sudden loss of side-on confinement as a boundary of the explosive is impulsively withdrawn. Our focus is on condensed-phase explosives, which we describe as having a constant adiabatic gamma equation of state and an irreversible, state-independent reaction rate. We consider two detonation models: (i) the instantaneous reaction heat release Chapman–Jouguet (CJ)-limit and (ii) the spatially resolved reaction heat-release Zel’dovich–von Neumann–Döring (ZND) model, in the limit where only a small fraction of the energy release is resolved (the SRHR-limit). Two competing rarefaction waves are generated by this loss of confinement: (i) a smooth wave coming off the full length of the withdrawn boundary and (ii) a singular fan spreading out from the point where the detonation shock and the withdrawn boundary meet. For the CJ-limit, in all cases the singular rarefaction fan eventually dominates the competition to control the steady-state behaviour. For the SRHR-limit, the spatially resolved heat release moderates this competition. When the withdrawal speed is fast, the rarefaction fan dominates; when the withdrawal speed is slower, the smooth rarefaction eventually dominates, although the flow features a fan at early times. By examining the mathematical properties of the steady two-dimensional fan-based solution, we set down a mechanism for this transition in behaviours.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Longitudinal sound waves in a collisionless, quasineutral plasma

The time evolution of slow sound waves in a homogeneous, collisionless and quasineutral plasma, in particular their Landau damping, is investigated using the kinetic-magnetohydrodynamics formulation of Ramos ( J. Plasma Phys. vol. 81, 2015 p. 905810325; vol. 82, 2016 p. 905820607). In this approach, the electric field is eliminated from a closed, hybrid fluid-kinetic system that ensures automatically the fulfilment of the charge neutrality condition. Considering the time dependence of a spatial-Fourier-mode linear perturbation with wavevector parallel to the equilibrium magnetic field, this can be cast as a second-order self-adjoint problem with a continuum spectrum of real and positive squared frequencies. Therefore, a conventional resolution of the identity with a continuum basis of singular normal modes is guaranteed, which simplifies significantly a Van Kampen-like treatment of the Landau damping. The explicit form of such singular normal modes is obtained, along with their orthogonality relations. These are used to derive the damped time evolution of the fluid moments of solutions of initial-value problems, for the most general kinds of initial conditions. The non-zero parallel electric field is not used explicitly in this analysis, but it is calculated from any given solution after the later has been obtained.

Physics↗