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At least 883 records · Page 49

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗

The reduced order model problem in distributed parameter systems adaptive identification and control

The basic assumption that a large space structure can be decoupled preceding the application of reduced order active control was considered and alternative solutions to the control of such structures (in contrast to the strict modal control) were investigated. The transfer function matrix from the actuators to the sensors was deemed to be a reasonable candidate. More refined models from multivariable systems theory were studied and recent results in the multivariable control field were compared with respect to theoretical deficiencies and likely problems in application to large space structures.

Johnson, C. R., Jr.↗

The self-consistent dynamic pole tide in global oceans

The dynamic pole tide is characterized in a self-consistent manner by means of introducing a single nondifferential matrix equation compatible with the Liouville equation, modelling the ocean as global and of uniform depth. The deviations of the theory from the realistic ocean, associated with the nonglobality of the latter, are also given consideration, with an inference that in realistic oceans long-period modes of resonances would be increasingly likely to exist. The analysis of the nature of the pole tide and its effects on the Chandler wobble indicate that departures of the pole tide from the equilibrium may indeed be minimal.

Dickman, S. R.↗

Noninteractive macroscopic reliability model for ceramic matrix composites with orthotropic material symmetry

A macroscopic noninteractive reliability model for ceramic matrix composites is presented. The model is multiaxial and applicable to composites that can be characterized as orthotropic. Tensorial invariant theory is used to create an integrity basis with invariants that correspond to physical mechanisms related to fracture. This integrity basis is then used to construct a failure function per unit volume (or area) of material. It is assumed that the overall strength of the composite is governed by weakest link theory. This leads to a Weibull type model similar in nature to the principle of independent action (PIA) model for isotropic monolithic ceramics. An experimental program to obtain model parameters is briefly discussed. In addition, qualitative features of the model are illustrated by presenting reliability surfaces for various model parameters.

Duffy, Stephen F.↗

Noninteractive macroscopic reliability model for ceramic matrix composites with orthotropic material symmetry

A macroscopic noninteractive reliability model for ceramic matrix composites is presented. The model is multiaxial and applicable to composites that can be characterized as orthotropic. Tensorial invariant theory is used to create an integrity basis with invariants that correspond to physical mechanisms related to fracture. This integrity basis is then used to construct a failure function per unit volume (or area) of material. It is assumed that the overall strength of the composite is governed by weakest link theory. This leads to a Weibull type model similar in nature to the principle of independent action (PIA) model for isotropic monolithic ceramics. An experimental program to obtain model parameters is briefly discussed. In addition, qualitative features of the model are illustrated by presenting reliability surfaces for various model parameters.

Duffy, Stephen F.↗

Unsteady airloading panel method for prop-fans

An unsteady, linear, compressible, three dimensional lifting surface panel method is presented for use with propellers and prop-fans. Both gust and blade vibration problems can be treated. Derivation of the theory is based on the acceleration potential method and can be considered a generalization of the analogous wing theory to include rotation and multiple blades. As with the wing methods, the integral equation is discretized and solved by matrix inversion. Sample calculations are use to explore the difference between 2D and 3D results and the significance of unsteadiness in angular inflow calculations for propellers. It is shown at the once-per-revolution frequency of propellers, that quasi-steady methods should be adequate. At the high frequencies of interest in noise analysis, 2D strip methods give adequate results away from blade tips. For flutter, frequencies lie in an intermediate range where a full 3D unsteady technique seems to be required.

Hanson, D. B.↗

Reliability enhancement of Navier-Stokes codes through convergence acceleration

Methods for enhancing the reliability of Navier-Stokes computer codes through improving convergence characteristics are presented. The improving of these characteristics decreases the likelihood of code unreliability and user interventions in a design environment. The problem referred to as a 'stiffness' in the governing equations for propulsion-related flowfields is investigated, particularly in regard to common sources of equation stiffness that lead to convergence degradation of CFD algorithms. Von Neumann stability theory is employed as a tool to study the convergence difficulties involved. Based on the stability results, improved algorithms are devised to ensure efficient convergence in different situations. A number of test cases are considered to confirm a correlation between stability theory and numerical convergence. The examples of turbulent and reacting flow are presented, and a generalized form of the preconditioning matrix is derived to handle these problems, i.e., the problems involving additional differential equations for describing the transport of turbulent kinetic energy, dissipation rate and chemical species. Algorithms for unsteady computations are considered. The extension of the preconditioning techniques and algorithms derived for Navier-Stokes computations to three-dimensional flow problems is discussed. New methods to accelerate the convergence of iterative schemes for the numerical integration of systems of partial differential equtions are developed, with a special emphasis on the acceleration of convergence on highly clustered grids.

Merkle, Charles L.↗

Infrared Spectroscopy of Matrix-Isolated Polycyclic Aromatic Nitrogen Heterocycles (PANHs)

The mid-infrared spectra of the nitrogen-containing heterocyclic polycyclic aromatic compounds 1-azabenz[a]-anthracene; 2-azabenz[a]anthracene; 1-azachrysene; 2-azachrysene; 4-azachrysene; 2-azapyrene, and 7,8 benzoquinoline in their neutral and cation forms were investigated. The spectra of these species isolated in an argon matrix have been measured. Band frequencies and intensities were tabulated and these data compared with spectra computed using density functional theory at the B3LYP level. The overall agreement between experiment and theory is quite good, in keeping with earlier results on homonuclear polycyclic aromatic hydrocarbons. The differences between the spectral properties of nitrogen bearing aromatics and non-substituted, neutral polycyclic aromatic hydrocarbons will be discussed.

Mattioda, A. L.↗

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗

Solitons in lattice field theories via tight-binding supersymmetry

Reflectionless potentials play an important role in constructing exact solutions to classical dynamical systems (such as the Korteweg-de Vries equation), non-perturbative solutions of various large-N field theories (such as the Gross-Neveu model), and closely related solitonic solutions to the Bogoliubov-de Gennes equations in the theory of superconductivity. These solutions rely on the inverse scattering method, which reduces these seemingly unrelated problems to identifying reflectionless potentials of an auxiliary one-dimensional quantum scattering problem. There are several ways of constructing these potentials, one of which is quantum mechanical supersymmetry (SUSY). In this paper, motivated by recent experimental platforms, we generalize this framework to develop a theory of lattice solitons. We first briefly review the classical inverse scattering method in the continuum limit, focusing on the Korteweg-de Vries (KdV) equation and SU(N) Gross-Neveu model in the large N limit. We then generalize this methodology to lattice versions of interacting field theories. Our analysis hinges on the use of trace identities, which are relations connecting the potential of an equation of motion to the scattering data. For a discrete Schrödinger operator, such trace identities had been known as far back as Toda; however, we derive a new set of identities for the discrete Dirac operator. We then use these identities in a lattice Gross-Neveu and chiral Gross-Neveu (Nambu-Jona-Lasinio) model to show that lattice solitons correspond to reflectionless potentials associated with the discrete scattering problem. These models are of significance as they are equivalent to a mean-field theory of a lattice superconductor. To explicitly construct these solitons, we generalize supersymmetric quantum mechanics to tight-binding models. We show that a matrix transformation exists that maps a tight-binding model to an isospectral one which shares the same structure and scattering properties. The corresponding soliton solutions have both modulated hopping and onsite potential, the former of which has no analogue in the continuum limit. We explicitly compute both topological and non-topological soliton solutions as well as bound state spectra in the aforementioned models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Simulated Microgravity Induced Cytoskeletal Rearrangements are Modulated by Protooncogenes

Microgravity is the environment living systems encounter during space flight and gravitational unloading is the effect of this environment on living systems. The cell, being a multiphasic chemical system, is a useful starting point to study the potential impact of gravity unloading on physiological function. In the absence of gravity, sedimentation of organelles including chromosomes, mitochondria, nuclei, the Golgi apparatus, vacuoles, and the endoplasmic reticulum may be affected. Most of these organelles, however, are somewhat held in place by cytoskeleton. Hansen and Igber suggest that intermediate filaments act to stabilize the nuleus against rotational movement, and integrate cell and nuclear structure. The tensegrity theory supports the idea that mechanical or physical forces alters the cytoskeletal structures of a cell resulting in the changes in cell: matrix interactions and receptor-signaling coupling. This type of stress to the cytoskeleton may be largely responsible regulating cell shape, growth, movement and metabolism. Mouse MC3T3 El cells under microgravity exhibited significant cytoskeletal changes and alterations in cell growth. The alterations in cytoskeleton architecture may be due to changes in the expression of actin related proteins or integrins. Philopott and coworkers reported on changes in the distribution of microtubule and cytoskeleton elements in the cells of heart tissue from space flight rats and those centrifuged at 1.7g. Other researchers have showed that microgravity reduced EGF-induced c-fos and c-jun expression compared to 1 g controls. Since c-fos and c-jun are known regulators of cell growth, it is likely that altered signal transduction involving protooncogenes may play a crucial role in the reduced growth and alterations in cytoskeletal arrangements found during space flight. It is clear that a microgravity environment induces a number of changes in cell shape, cell surface molecules, gene expression, and cytoskeletal reorganization. However the underlying mechanism for these cellular changes have not been clearly defined. We examined alterations in endothelial migration, and cytoskeleton architecture (microfilamentous f-actin and vimentin-rich- intermediate filaments) following wounding under simulated microgravity. We also examined the possibility that altered signal transduction pathways, involving protooncogenes, may play a crucial role in microgravity-induced retardation of cell migration and alterations in cytoskeletal organization. We hypothesize that, based on the tensegrity theory, cytoskeletal organization respond to gravitational unloading and through this response, cell behavior, function and gene expression are modified.

Melhado, C. D.↗

Combined thermal and bending fatigue of high-temperature metal-matrix composites: Computational simulation

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

Gotsis, Pascal K.↗

Combined bending and thermal fatigue of high-temperature metal-matrix composites - Computational simulation

The nonlinear behavior of a high-temperature metal-matrix composite (HT-MMC) was simulated by using the metal matrix composite analyzer (METCAN) computer code. The simulation started with the fabrication process, proceeded to thermomechanical cyclic loading, and ended with the application of a monotonic load. Classical laminate theory and composite micromechanics and macromechanics are used in METCAN, along with a multifactor interaction model for the constituents behavior. The simulation of the stress-strain behavior from the macromechanical and the micromechanical points of view, as well as the initiation and final failure of the constituents and the plies in the composite, were examined in detail. It was shown that, when the fibers and the matrix were perfectly bonded, the fracture started in the matrix and then propagated with increasing load to the fibers. After the fibers fractured, the composite lost its capacity to carry additional load and fractured.

Gotsis, Pascal K.↗

Kernel polynomial method for linear spin wave theory

Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially in systems with large magnetic unit cells, such as those with incommensurate magnetic structures or quenched disorder. In this paper, we demonstrate an efficient scheme based on the kernel polynomial method for calculating dynamical correlations of relevance to inelastic neutron scattering experiments. This method reduces the scaling of numerical cost from cubic to linear in the magnetic unit cell size.

97 MATHEMATICS AND COMPUTING↗

Towards precise and accurate calculations of neutrinoless double-beta decay

We present the results of a National Science Foundation Project Scoping Workshop, the purpose of which was to assess the current status of calculations for the nuclear matrix elements governing neutrinoless double-beta decay and determine if more work on them is required. After reviewing important recent progress in the application of effective field theory, lattice quantum chromodynamics, and ab initio nuclear-structure theory to double-beta decay, we discuss the state of the art in nuclear-physics uncertainty quantification and then construct a roadmap for work in all these areas to fully complement the increasingly sensitive experiments in operation and under development. The roadmap includes specific projects in theoretical and computational physics as well as the use of Bayesian methods to quantify both intra- and inter-model uncertainties. Here, the goal of this ambitious program is a set of accurate and precise matrix elements, in all nuclei of interest to experimentalists, delivered together with carefully assessed uncertainties. Such calculations will allow crisp conclusions from the observation or non-observation of neutrinoless double-beta decay, no matter what new physics is at play.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Gauge invariance and color charge fluctuations

The nature of confinement is connected with color charge. Unfortunately, the color charge densities in QCD, the Noether charge densities associated with the global color invariance, are not invariant under local color rotations. This implies that the expectation values of the net color charge in any region of any physical state in QCD—states that satisfy the color Gauss law—are automatically zero for all components of color. In this Letter, it is shown that the expectation value of the square of the net color charge in a region—a measure of the color charge fluctuations—is necessarily nonzero when evaluated in physical states and the result, while depending on the scheme and scale by which the theory is regulated, is gauge invariant. This holds despite the formal lack of gauge invariance of the operator. Moreover, there is a particular combination of the color charge fluctuations for the vacuum and for a system describable by a nontrivial density matrix that is independent that has a well-defined continuum limit.

color confinement↗

Closed-form solutions for linear regulator design of mechanical systems including optimal weighting matrix selection

Vibration in modern structural and mechanical systems can be reduced in amplitude by increasing stiffness, redistributing stiffness and mass, and/or adding damping if design techniques are available to do so. Linear Quadratic Regulator (LQR) theory in modern multivariable control design, attacks the general dissipative elastic system design problem in a global formulation. The optimal design, however, allows electronic connections and phase relations which are not physically practical or possible in passive structural-mechanical devices. The restriction of LQR solutions (to the Algebraic Riccati Equation) to design spaces which can be implemented as passive structural members and/or dampers is addressed. A general closed-form solution to the optimal free-decay control problem is presented which is tailored for structural-mechanical system. The solution includes, as subsets, special cases such as the Rayleigh Dissipation Function and total energy. Weighting matrix selection is a constrained choice among several parameters to obtain desired physical relationships. The closed-form solution is also applicable to active control design for systems where perfect, collocated actuator-sensor pairs exist.

Hanks, Brantley R.↗