Novel two-way artificial boundary condition for 2D vertical water wave propagation modelled with Radial-Basis-Function Collocation Method

NASA Astrophysics Data System (ADS)

Mueller, A.

2018-04-01

A new transparent artificial boundary condition for the two-dimensional (vertical) (2DV) free surface water wave propagation modelled using the meshless Radial-Basis-Function Collocation Method (RBFCM) as boundary-only solution is derived. The two-way artificial boundary condition (2wABC) works as pure incidence, pure radiation and as combined incidence/radiation BC. In this work the 2wABC is applied to harmonic linear water waves; its performance is tested against the analytical solution for wave propagation over horizontal sea bottom, standing and partially standing wave as well as wave interference of waves with different periods.

A simplified method of evaluating the stress wave environment of internal equipment

NASA Technical Reports Server (NTRS)

Colton, J. D.; Desmond, T. P.

1979-01-01

A simplified method called the transfer function technique (TFT) was devised for evaluating the stress wave environment in a structure containing internal equipment. The TFT consists of following the initial in-plane stress wave that propagates through a structure subjected to a dynamic load and characterizing how the wave is altered as it is transmitted through intersections of structural members. As a basis for evaluating the TFT, impact experiments and detailed stress wave analyses were performed for structures with two or three, or more members. Transfer functions that relate the wave transmitted through an intersection to the incident wave were deduced from the predicted wave response. By sequentially applying these transfer functions to a structure with several intersections, it was found that the environment produced by the initial stress wave propagating through the structure can be approximated well. The TFT can be used as a design tool or as an analytical tool to determine whether a more detailed wave analysis is warranted.

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

NASA Astrophysics Data System (ADS)

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-05-01

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructs high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss-Lobatto-Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Kai; Fu, Shubin; Chung, Eric T.

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructsmore » high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss–Lobatto–Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.« less

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

DOE PAGES

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-02-04

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructsmore » high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss–Lobatto–Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.« less

Computing wave functions in multichannel collisions with non-local potentials using the R-matrix method

NASA Astrophysics Data System (ADS)

Bonitati, Joey; Slimmer, Ben; Li, Weichuan; Potel, Gregory; Nunes, Filomena

2017-09-01

The calculable form of the R-matrix method has been previously shown to be a useful tool in approximately solving the Schrodinger equation in nuclear scattering problems. We use this technique combined with the Gauss quadrature for the Lagrange-mesh method to efficiently solve for the wave functions of projectile nuclei in low energy collisions (1-100 MeV) involving an arbitrary number of channels. We include the local Woods-Saxon potential, the non-local potential of Perey and Buck, a Coulomb potential, and a coupling potential to computationally solve for the wave function of two nuclei at short distances. Object oriented programming is used to increase modularity, and parallel programming techniques are introduced to reduce computation time. We conclude that the R-matrix method is an effective method to predict the wave functions of nuclei in scattering problems involving both multiple channels and non-local potentials. Michigan State University iCER ACRES REU.

Green's function integral equation method for propagation of electromagnetic waves in an anisotropic dielectric-magnetic slab

NASA Astrophysics Data System (ADS)

Shu, Weixing; Lv, Xiaofang; Luo, Hailu; Wen, Shuangchun

2010-08-01

We extend the Green's function integral method to investigate the propagation of electromagnetic waves through an anisotropic dielectric-magnetic slab. From a microscopic perspective, we analyze the interaction of wave with the slab and derive the propagation characteristics by self-consistent analyses. Applying the results, we find an alternative explanation to the general mechanism for the photon tunneling. The results are confirmed by numerical simulations and disclose the underlying physics of wave propagation through slab. The method extended is applicable to other problems of propagation in dielectric-magnetic materials, including metamaterials.

Wave functions of symmetry-protected topological phases from conformal field theories

NASA Astrophysics Data System (ADS)

Scaffidi, Thomas; Ringel, Zohar

2016-03-01

We propose a method for analyzing two-dimensional symmetry-protected topological (SPT) wave functions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the fractional quantum Hall effect wherein the wave-function amplitude is written as a many-operator correlator in the CFT. Adopting a bottom-up approach, we start from various known microscopic wave functions of SPTs with discrete symmetries and show how the CFT description emerges at large scale, thereby revealing a deep connection between group cocycles and critical, sometimes integrable, models. We show that the CFT describing the bulk wave function is often also the one describing the entanglement spectrum, but not always. Using a plasma analogy, we also prove the existence of hidden quasi-long-range order for a large class of SPTs. Finally, we show how response to symmetry fluxes is easily described in terms of the CFT.

Computing the Evans function via solving a linear boundary value ODE

NASA Astrophysics Data System (ADS)

Wahl, Colin; Nguyen, Rose; Ventura, Nathaniel; Barker, Blake; Sandstede, Bjorn

2015-11-01

Determining the stability of traveling wave solutions to partial differential equations can oftentimes be computationally intensive but of great importance to understanding the effects of perturbations on the physical systems (chemical reactions, hydrodynamics, etc.) they model. For waves in one spatial dimension, one may linearize around the wave and form an Evans function - an analytic Wronskian-like function which has zeros that correspond in multiplicity to the eigenvalues of the linearized system. If eigenvalues with a positive real part do not exist, the traveling wave will be stable. Two methods exist for calculating the Evans function numerically: the exterior-product method and the method of continuous orthogonalization. The first is numerically expensive, and the second reformulates the originally linear system as a nonlinear system. We develop a new algorithm for computing the Evans function through appropriate linear boundary-value problems. This algorithm is cheaper than the previous methods, and we prove that it preserves analyticity of the Evans function. We also provide error estimates and implement it on some classical one- and two-dimensional systems, one being the Swift-Hohenberg equation in a channel, to show the advantages.

Extracting a shape function for a signal with intra-wave frequency modulation.

PubMed

Hou, Thomas Y; Shi, Zuoqiang

2016-04-13

In this paper, we develop an effective and robust adaptive time-frequency analysis method for signals with intra-wave frequency modulation. To handle this kind of signals effectively, we generalize our data-driven time-frequency analysis by using a shape function to describe the intra-wave frequency modulation. The idea of using a shape function in time-frequency analysis was first proposed by Wu (Wu 2013 Appl. Comput. Harmon. Anal. 35, 181-199. (doi:10.1016/j.acha.2012.08.008)). A shape function could be any smooth 2π-periodic function. Based on this model, we propose to solve an optimization problem to extract the shape function. By exploring the fact that the shape function is a periodic function with respect to its phase function, we can identify certain low-rank structure of the signal. This low-rank structure enables us to extract the shape function from the signal. Once the shape function is obtained, the instantaneous frequency with intra-wave modulation can be recovered from the shape function. We demonstrate the robustness and efficiency of our method by applying it to several synthetic and real signals. One important observation is that this approach is very stable to noise perturbation. By using the shape function approach, we can capture the intra-wave frequency modulation very well even for noise-polluted signals. In comparison, existing methods such as empirical mode decomposition/ensemble empirical mode decomposition seem to have difficulty in capturing the intra-wave modulation when the signal is polluted by noise. © 2016 The Author(s).

Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.

Metal-ligand delocalization and spin density in the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} molecules: Some insights from wave function theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that eachmore » valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.« less

Analysis of Real Ship Rolling Dynamics under Wave Excitement Force Composed of Sums of Cosine Functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Y. S.; Cai, F.; Xu, W. M.

2011-09-28

The ship motion equation with a cosine wave excitement force describes the slip moments in regular waves. A new kind of wave excitement force model, with the form as sums of cosine functions was proposed to describe ship rolling in irregular waves. Ship rolling time series were obtained by solving the ship motion equation with the fourth-order-Runger-Kutta method. These rolling time series were synthetically analyzed with methods of phase-space track, power spectrum, primary component analysis, and the largest Lyapunove exponent. Simulation results show that ship rolling presents some chaotic characteristic when the wave excitement force was applied by sums ofmore » cosine functions. The result well explains the course of ship rolling's chaotic mechanism and is useful for ship hydrodynamic study.« less

Propagation of ultrasonic Love waves in nonhomogeneous elastic functionally graded materials.

PubMed

Kiełczyński, P; Szalewski, M; Balcerzak, A; Wieja, K

2016-02-01

This paper presents a theoretical study of the propagation behavior of ultrasonic Love waves in nonhomogeneous functionally graded elastic materials, which is a vital problem in the mechanics of solids. The elastic properties (shear modulus) of a semi-infinite elastic half-space vary monotonically with the depth (distance from the surface of the material). The Direct Sturm-Liouville Problem that describes the propagation of Love waves in nonhomogeneous elastic functionally graded materials is formulated and solved by using two methods: i.e., (1) Finite Difference Method, and (2) Haskell-Thompson Transfer Matrix Method. The dispersion curves of phase and group velocity of surface Love waves in inhomogeneous elastic graded materials are evaluated. The integral formula for the group velocity of Love waves in nonhomogeneous elastic graded materials has been established. The effect of elastic non-homogeneities on the dispersion curves of Love waves is discussed. Two Love wave waveguide structures are analyzed: (1) a nonhomogeneous elastic surface layer deposited on a homogeneous elastic substrate, and (2) a semi-infinite nonhomogeneous elastic half-space. Obtained in this work, the phase and group velocity dispersion curves of Love waves propagating in the considered nonhomogeneous elastic waveguides have not previously been reported in the scientific literature. The results of this paper may give a deeper insight into the nature of Love waves propagation in elastic nonhomogeneous functionally graded materials, and can provide theoretical guidance for the design and optimization of Love wave based devices. Copyright © 2015 Elsevier B.V. All rights reserved.

Wave function for time-dependent harmonically confined electrons in a time-dependent electric field.

PubMed

Li, Yu-Qi; Pan, Xiao-Yin; Sahni, Viraht

2013-09-21

The many-body wave function of a system of interacting particles confined by a time-dependent harmonic potential and perturbed by a time-dependent spatially homogeneous electric field is derived via the Feynman path-integral method. The wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. The wave function reduces to that of the Harmonic Potential Theorem wave function for the case of the time-independent harmonic confining potential.

A Semi-Analytical Method for the PDFs of A Ship Rolling in Random Oblique Waves

NASA Astrophysics Data System (ADS)

Liu, Li-qin; Liu, Ya-liu; Xu, Wan-hai; Li, Yan; Tang, You-gang

2018-03-01

The PDFs (probability density functions) and probability of a ship rolling under the random parametric and forced excitations were studied by a semi-analytical method. The rolling motion equation of the ship in random oblique waves was established. The righting arm obtained by the numerical simulation was approximately fitted by an analytical function. The irregular waves were decomposed into two Gauss stationary random processes, and the CARMA (2, 1) model was used to fit the spectral density function of parametric and forced excitations. The stochastic energy envelope averaging method was used to solve the PDFs and the probability. The validity of the semi-analytical method was verified by the Monte Carlo method. The C11 ship was taken as an example, and the influences of the system parameters on the PDFs and probability were analyzed. The results show that the probability of ship rolling is affected by the characteristic wave height, wave length, and the heading angle. In order to provide proper advice for the ship's manoeuvring, the parametric excitations should be considered appropriately when the ship navigates in the oblique seas.

Numerical simulation of electromagnetic waves in Schwarzschild space-time by finite difference time domain method and Green function method

NASA Astrophysics Data System (ADS)

Jia, Shouqing; La, Dongsheng; Ma, Xuelian

2018-04-01

The finite difference time domain (FDTD) algorithm and Green function algorithm are implemented into the numerical simulation of electromagnetic waves in Schwarzschild space-time. FDTD method in curved space-time is developed by filling the flat space-time with an equivalent medium. Green function in curved space-time is obtained by solving transport equations. Simulation results validate both the FDTD code and Green function code. The methods developed in this paper offer a tool to solve electromagnetic scattering problems.

Tight-binding analysis of Si and GaAs ultrathin bodies with subatomic wave-function resolution

NASA Astrophysics Data System (ADS)

Tan, Yaohua P.; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

2015-08-01

Empirical tight-binding (ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations based on existing parameters lead to unphysical results in ultrasmall structures like the As-terminated GaAs ultrathin bodies (UTBs). In this work, it is shown that more transferable ETB parameters with a short interaction range can be obtained by a process of mapping ab initio bands and wave functions to ETB models. This process enables the calibration of not only the ETB energy bands but also the ETB wave functions with corresponding ab initio calculations. Based on the mapping process, ETB models of Si and GaAs are parameterized with respect to hybrid functional calculations. Highly localized ETB basis functions are obtained. Both the ETB energy bands and wave functions with subatomic resolution of UTBs show good agreement with the corresponding hybrid functional calculations. The ETB methods can then be used to explain realistically extended devices in nonequilibrium that cannot be tackled with ab initio methods.

Sound field reconstruction within an entire cavity by plane wave expansions using a spherical microphone array.

PubMed

Wang, Yan; Chen, Kean

2017-10-01

A spherical microphone array has proved effective in reconstructing an enclosed sound field by a superposition of spherical wave functions in Fourier domain. It allows successful reconstructions surrounding the array, but the accuracy will be degraded at a distance. In order to extend the effective reconstruction to the entire cavity, a plane-wave basis in space domain is used owing to its non-decaying propagating characteristic and compared with the conventional spherical wave function method in a low frequency sound field within a cylindrical cavity. The sensitivity to measurement noise, the effects of the numbers of plane waves, and measurement positions are discussed. Simulations show that under the same measurement conditions, the plane wave function method is superior in terms of reconstruction accuracy and data processing efficiency, that is, the entire sound field imaging can be achieved by only one time calculation instead of translations of local sets of coefficients with respect to every measurement position into a global one. An experiment was conducted inside an aircraft cabin mock-up for validation. Additionally, this method provides an alternative possibility to recover the coefficients of high order spherical wave functions in a global coordinate system without coordinate translations with respect to local origins.

Analysis shear wave velocity structure obtained from surface wave methods in Bornova, Izmir

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pamuk, Eren, E-mail: eren.pamuk@deu.edu.tr; Akgün, Mustafa, E-mail: mustafa.akgun@deu.edu.tr; Özdağ, Özkan Cevdet, E-mail: cevdet.ozdag@deu.edu.tr

2016-04-18

Properties of the soil from the bedrock is necessary to describe accurately and reliably for the reduction of earthquake damage. Because seismic waves change their amplitude and frequency content owing to acoustic impedance difference between soil and bedrock. Firstly, shear wave velocity and depth information of layers on bedrock is needed to detect this changing. Shear wave velocity can be obtained using inversion of Rayleigh wave dispersion curves obtained from surface wave methods (MASW- the Multichannel Analysis of Surface Waves, ReMi-Refraction Microtremor, SPAC-Spatial Autocorrelation). While research depth is limeted in active source study, a passive source methods are utilized formore » deep depth which is not reached using active source methods. ReMi method is used to determine layer thickness and velocity up to 100 m using seismic refraction measurement systems.The research carried out up to desired depth depending on radius using SPAC which is utilized easily in conditions that district using of seismic studies in the city. Vs profiles which are required to calculate deformations in under static and dynamic loads can be obtained with high resolution using combining rayleigh wave dispersion curve obtained from active and passive source methods. In the this study, Surface waves data were collected using the measurements of MASW, ReMi and SPAC at the İzmir Bornova region. Dispersion curves obtained from surface wave methods were combined in wide frequency band and Vs-depth profiles were obtained using inversion. Reliability of the resulting soil profiles were provided by comparison with theoretical transfer function obtained from soil paremeters and observed soil transfer function from Nakamura technique and by examination of fitting between these functions. Vs values are changed between 200-830 m/s and engineering bedrock (Vs>760 m/s) depth is approximately 150 m.« less

Free iterative-complement-interaction calculations of the hydrogen molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurokawa, Yusaku; Nakashima, Hiroyuki; Nakatsuji, Hiroshi

2005-12-15

The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reportedmore » in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.« less

Computing correct truncated excited state wavefunctions

NASA Astrophysics Data System (ADS)

Bacalis, N. C.; Xiong, Z.; Zang, J.; Karaoulanis, D.

2016-12-01

We demonstrate that, if a wave function's truncated expansion is small, then the standard excited states computational method, of optimizing one "root" of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understandmore » dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.« less

Application of P-wave Hybrid Theory to the Scattering of Electrons from He+ and Resonances in He and H ion

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2012-01-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Phys. Rev. A 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schroedinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220- term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have been calculated and compared with the results obtained using the Feshbach projection operator formalism [Phys. Rev. A, 11, 2018 (1975)]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states and the continuum in which these resonance are embedded.

Quantum phase space with a basis of Wannier functions

NASA Astrophysics Data System (ADS)

Fang, Yuan; Wu, Fan; Wu, Biao

2018-02-01

A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn’s method and Löwdin method such that each Wannier function is localized at a Planck cell. With these Wannier functions one can map a wave function unitarily onto phase space. Various examples are used to illustrate our method and compare it to Wigner function. The advantage of our method is that it can smooth out the oscillations in wave functions without losing any information and is potentially a better tool in studying quantum-classical correspondence. In addition, we point out that our method can be used for time-frequency analysis of signals.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

PubMed

Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

2016-08-18

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

Description of an α-cluster tail in 8Be and 20Ne: Delocalization of the α cluster by quantum penetration

NASA Astrophysics Data System (ADS)

Kanada-En'yo, Yoshiko

2014-10-01

We analyze the α-cluster wave functions in cluster states of ^8Be and ^{20}Ne by comparing the exact relative wave function obtained by the generator coordinate method (GCM) with various types of trial functions. For the trial functions, we adopt the fixed range shifted Gaussian of the Brink-Bloch (BB) wave function, the spherical Gaussian with the adjustable range parameter of the spherical Tohsaki-Horiuchi-Schuck-Röpke (sTHSR), the deformed Gaussian of the deformed THSR (dTHSR), and a function with the Yukawa tail (YT). The quality of the description of the exact wave function with a trial function is judged by the squared overlap between the trial function and the GCM wave function. A better result is obtained with the sTHSR wave function than the BB wave function, and further improvement can be made with the dTHSR wave function because these wave functions can describe the outer tail better. The YT wave function gives almost an equal quality to or even better quality than the dTHSR wave function, indicating that the outer tail of α-cluster states is characterized by the Yukawa-like tail rather than the Gaussian tail. In weakly bound α-cluster states with small α separation energy and the low centrifugal and Coulomb barriers, the outer tail part is the slowly damping function described well by the quantum penetration through the effective barrier. This outer tail characterizes the almost zero-energy free α gas behavior, i.e., the delocalization of the cluster.

Hall viscosity of hierarchical quantum Hall states

NASA Astrophysics Data System (ADS)

Fremling, M.; Hansson, T. H.; Suorsa, J.

2014-03-01

Using methods based on conformal field theory, we construct model wave functions on a torus with arbitrary flat metric for all chiral states in the abelian quantum Hall hierarchy. These functions have no variational parameters, and they transform under the modular group in the same way as the multicomponent generalizations of the Laughlin wave functions. Assuming the absence of Berry phases upon adiabatic variations of the modular parameter τ, we calculate the quantum Hall viscosity and find it to be in agreement with the formula, given by Read, which relates the viscosity to the average orbital spin of the electrons. For the filling factor ν =2/5 Jain state, which is at the second level in the hierarchy, we compare our model wave function with the numerically obtained ground state of the Coulomb interaction Hamiltonian in the lowest Landau level, and find very good agreement in a large region of the complex τ plane. For the same example, we also numerically compute the Hall viscosity and find good agreement with the analytical result for both the model wave function and the numerically obtained Coulomb wave function. We argue that this supports the notion of a generalized plasma analogy that would ensure that wave functions obtained using the conformal field theory methods do not acquire Berry phases upon adiabatic evolution.

The non-Gaussian joint probability density function of slope and elevation for a nonlinear gravity wave field. [in ocean surface

NASA Technical Reports Server (NTRS)

Huang, N. E.; Long, S. R.; Bliven, L. F.; Tung, C.-C.

1984-01-01

On the basis of the mapping method developed by Huang et al. (1983), an analytic expression for the non-Gaussian joint probability density function of slope and elevation for nonlinear gravity waves is derived. Various conditional and marginal density functions are also obtained through the joint density function. The analytic results are compared with a series of carefully controlled laboratory observations, and good agreement is noted. Furthermore, the laboratory wind wave field observations indicate that the capillary or capillary-gravity waves may not be the dominant components in determining the total roughness of the wave field. Thus, the analytic results, though derived specifically for the gravity waves, may have more general applications.

Investigation of Solitary wave solutions for Vakhnenko-Parkes equation via exp-function and Exp(-ϕ(ξ))-expansion method.

PubMed

Roshid, Harun-Or; Kabir, Md Rashed; Bhowmik, Rajandra Chadra; Datta, Bimal Kumar

2014-01-01

In this paper, we have described two dreadfully important methods to solve nonlinear partial differential equations which are known as exp-function and the exp(-ϕ(ξ)) -expansion method. Recently, there are several methods to use for finding analytical solutions of the nonlinear partial differential equations. The methods are diverse and useful for solving the nonlinear evolution equations. With the help of these methods, we are investigated the exact travelling wave solutions of the Vakhnenko- Parkes equation. The obtaining soliton solutions of this equation are described many physical phenomena for weakly nonlinear surface and internal waves in a rotating ocean. Further, three-dimensional plots of the solutions such as solitons, singular solitons, bell type solitary wave i.e. non-topological solitons solutions and periodic solutions are also given to visualize the dynamics of the equation.

Receiver function analysis applied to refraction survey data

NASA Astrophysics Data System (ADS)

Subaru, T.; Kyosuke, O.; Hitoshi, M.

2008-12-01

For the estimation of the thickness of oceanic crust or petrophysical investigation of subsurface material, refraction or reflection seismic exploration is one of the methods frequently practiced. These explorations use four-component (x,y,z component of acceleration and pressure) seismometer, but only compressional wave or vertical component of seismometers tends to be used in the analyses. Hence, it is needed to use shear wave or lateral component of seismograms for more precise investigation to estimate the thickness of oceanic crust. Receiver function is a function at a place that can be used to estimate the depth of velocity interfaces by receiving waves from teleseismic signal including shear wave. Receiver function analysis uses both vertical and horizontal components of seismograms and deconvolves the horizontal with the vertical to estimate the spectral difference of P-S converted waves arriving after the direct P wave. Once the phase information of the receiver function is obtained, then one can estimate the depth of the velocity interface. This analysis has advantage in the estimation of the depth of velocity interface including Mohorovicic discontinuity using two components of seismograms when P-to-S converted waves are generated at the interface. Our study presents results of the preliminary study using synthetic seismograms. First, we use three types of geological models that are composed of a single sediment layer, a crust layer, and a sloped Moho, respectively, for underground sources. The receiver function can estimate the depth and shape of Moho interface precisely for the three models. Second, We applied this method to synthetic refraction survey data generated not by earthquakes but by artificial sources on the ground or sea surface. Compressional seismic waves propagate under the velocity interface and radiate converted shear waves as well as at the other deep underground layer interfaces. However, the receiver function analysis applied to the second model cannot clearly estimate the velocity interface behind S-P converted wave or multi-reflected waves in a sediment layer. One of the causes is that the incidence angles of upcoming waves are too large compared to the underground source model due to the slanted interface. As a result, incident converted shear waves have non-negligible energy contaminating the vertical component of seismometers. Therefore, recorded refraction waves need to be transformed from depth-lateral coordinate into radial-tangential coordinate, and then Ps converted waves can be observed clearly. Finally, we applied the receiver function analysis to a more realistic model. This model has not only similar sloping Mohorovicic discontinuity and surface source locations as second model but the surface water layer. Receivers are aligned on the sea bottom (OBS; Ocean Bottom Seismometer survey case) Due to intricately bounced reflections, simulated seismic section becomes more complex than the other previously-mentioned models. In spite of the complexity in the seismic records, we could pick up the refraction waves from Moho interface, after stacking more than 20 receiver functions independently produced from each shot gather. After these processing, the receiver function analysis is justified as a method to estimate the depths of velocity interfaces and would be the applicable method for refraction wave analysis. The further study will be conducted for more realistic model that contain inhomogeneous sediment model, for example, and finally used in the inversion of the depth of velocity interfaces like Moho.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

Ion hole formation and nonlinear generation of electromagnetic ion cyclotron waves: THEMIS observations

NASA Astrophysics Data System (ADS)

Shoji, Masafumi; Miyoshi, Yoshizumi; Katoh, Yuto; Keika, Kunihiro; Angelopoulos, Vassilis; Kasahara, Satoshi; Asamura, Kazushi; Nakamura, Satoko; Omura, Yoshiharu

2017-09-01

Electromagnetic plasma waves are thought to be responsible for energy exchange between charged particles in space plasmas. Such an energy exchange process is evidenced by phase space holes identified in the ion distribution function and measurements of the dot product of the plasma wave electric field and the ion velocity. We develop a method to identify ion hole formation, taking into consideration the phase differences between the gyromotion of ions and the electromagnetic ion cyclotron (EMIC) waves. Using this method, we identify ion holes in the distribution function and the resulting nonlinear EMIC wave evolution from Time History of Events and Macroscale Interactions during Substorms (THEMIS) observations. These ion holes are key to wave growth and frequency drift by the ion currents through nonlinear wave-particle interactions, which are identified by a computer simulation in this study.

Strong Measurements Give a Better Direct Measurement of the Quantum Wave Function.

PubMed

Vallone, Giuseppe; Dequal, Daniele

2016-01-29

Weak measurements have thus far been considered instrumental in the so-called direct measurement of the quantum wave function [4J. S. Lundeen, Nature (London) 474, 188 (2011).]. Here we show that a direct measurement of the wave function can be obtained by using measurements of arbitrary strength. In particular, in the case of strong measurements, i.e., those in which the coupling between the system and the measuring apparatus is maximum, we compared the precision and the accuracy of the two methods, by showing that strong measurements outperform weak measurements in both for arbitrary quantum states in most cases. We also give the exact expression of the difference between the original and reconstructed wave function obtained by the weak measurement approach; this will allow one to define the range of applicability of such a method.

Energy spectra and wave function of trigonometric Rosen-Morse potential as an effective quantum chromodynamics potential in D-dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deta, U. A., E-mail: utamaalan@yahoo.co.id; Suparmi,; Cari,

2014-09-30

The Energy Spectra and Wave Function of Schrodinger equation in D-Dimensions for trigonometric Rosen-Morse potential were investigated analytically using Nikiforov-Uvarov method. This potential captures the essential traits of the quark-gluon dynamics of Quantum Chromodynamics. The approximate energy spectra are given in the close form and the corresponding approximate wave function for arbitrary l-state (l ≠ 0) in D-dimensions are formulated in the form of differential polynomials. The wave function of this potential unnormalizable for general case. The wave function of this potential unnormalizable for general case. The existence of extra dimensions (centrifugal factor) and this potential increase the energy spectramore » of system.« less

On optimizing the treatment of exchange perturbations.

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Chipman, D. M.

1972-01-01

Most theories of exchange perturbations would give the exact energy and wave function if carried out to an infinite order. However, the different methods give different values for the second-order energy, and different values for E(1), the expectation value of the Hamiltonian corresponding to the zeroth- plus first-order wave function. In the presented paper, it is shown that the zeroth- plus first-order wave function obtained by optimizing the basic equation which is used in most exchange perturbation treatments is the exact wave function for the perturbation system and E(1) is the exact energy.

Modal analysis of wave propagation in dispersive media

NASA Astrophysics Data System (ADS)

Abdelrahman, M. Ismail; Gralak, B.

2018-01-01

Surveys on wave propagation in dispersive media have been limited since the pioneering work of Sommerfeld [Ann. Phys. 349, 177 (1914), 10.1002/andp.19143491002] by the presence of branches in the integral expression of the wave function. In this article a method is proposed to eliminate these critical branches and hence to establish a modal expansion of the time-dependent wave function. The different components of the transient waves are physically interpreted as the contributions of distinct sets of modes and characterized accordingly. Then, the modal expansion is used to derive a modified analytical expression of the Sommerfeld precursor improving significantly the description of the amplitude and the oscillating period up to the arrival of the Brillouin precursor. The proposed method and results apply to all waves governed by the Helmholtz equations.

Multiconfigurational short-range density-functional theory for open-shell systems

NASA Astrophysics Data System (ADS)

Hedegârd, Erik Donovan; Toulouse, Julien; Jensen, Hans Jørgen Aagaard

2018-06-01

Many chemical systems cannot be described by quantum chemistry methods based on a single-reference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important configurations (static correlation) and obtaining dynamical correlation efficiently. The former is most naturally done through a multiconfigurational (MC) wave function, whereas the latter can be done by, e.g., perturbation theory. We have employed a different strategy, namely, a hybrid between multiconfigurational wave functions and density-functional theory (DFT) based on range separation. The method is denoted by MC short-range DFT (MC-srDFT) and is more efficient than perturbative approaches as it capitalizes on the efficient treatment of the (short-range) dynamical correlation by DFT approximations. In turn, the method also improves DFT with standard approximations through the ability of multiconfigurational wave functions to recover large parts of the static correlation. Until now, our implementation was restricted to closed-shell systems, and to lift this restriction, we present here the generalization of MC-srDFT to open-shell cases. The additional terms required to treat open-shell systems are derived and implemented in the DALTON program. This new method for open-shell systems is illustrated on dioxygen and [Fe(H2O)6]3+.

Cigar-shaped quarkonia under strong magnetic field

NASA Astrophysics Data System (ADS)

Suzuki, Kei; Yoshida, Tetsuya

2016-03-01

Heavy quarkonia in a homogeneous magnetic field are analyzed by using a potential model with constituent quarks. To obtain anisotropic wave functions and corresponding eigenvalues, the cylindrical Gaussian expansion method is applied, where the anisotropic wave functions are expanded by a Gaussian basis in the cylindrical coordinates. Deformation of the wave functions and the mass shifts of the S-wave heavy quarkonia (ηc, J /ψ , ηc(2 S ), ψ (2 S ) and bottomonia) are examined for the wide range of external magnetic field. The spatial structure of the wave functions changes drastically as adjacent energy levels cross each other. Possible observables in heavy-ion collision experiments and future lattice QCD simulations are also discussed.

Traveling wave and exact solutions for the perturbed nonlinear Schrödinger equation with Kerr law nonlinearity

NASA Astrophysics Data System (ADS)

Akram, Ghazala; Mahak, Nadia

2018-06-01

The nonlinear Schrödinger equation (NLSE) with the aid of three order dispersion terms is investigated to find the exact solutions via the extended (G'/G2)-expansion method and the first integral method. Many exact traveling wave solutions, such as trigonometric, hyperbolic, rational, soliton and complex function solutions, are characterized with some free parameters of the problem studied. It is corroborated that the proposed techniques are manageable, straightforward and powerful tools to find the exact solutions of nonlinear partial differential equations (PDEs). Some figures are plotted to describe the propagation of traveling wave solutions expressed by the hyperbolic functions, trigonometric functions and rational functions.

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Dupuy, Nicolas; Casula, Michele

2018-04-01

By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.

Determination of wave-function functionals: The constrained-search variational method

NASA Astrophysics Data System (ADS)

Pan, Xiao-Yin; Sahni, Viraht; Massa, Lou

2005-09-01

In a recent paper [Phys. Rev. Lett. 93, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function ψ to be a functional of functions χ , ψ=ψ[χ] , rather than a function. A constrained search is first performed over all functions χ such that the wave-function functional ψ[χ] satisfies a physical constraint or leads to the known value of an observable. A rigorous upper bound to the energy is then obtained via the variational principle. In this paper we generalize the constrained-search variational method, applicable to both ground and excited states, to the determination of arbitrary Hermitian single-particle operators as applied to two-electron atomic and ionic systems. We construct analytical three-parameter ground-state functionals for the H- ion and the He atom through the constraint of normalization. We present the results for the total energy E , the expectations of the single-particle operators W=∑irin , n=-2,-1,1,2 , W=∑iδ(ri) , and W=∑iδ(ri-r) , the structure of the nonlocal Coulomb hole charge ρc(rr') , and the expectations of the two particle operators u2,u,1/u,1/u2 , where u=∣ri-rj∣ . The results for all the expectation values are remarkably accurate when compared with the 1078-parameter wave function of Pekeris, and other wave functions that are not functionals. We conclude by describing our current work on how the constrained-search variational method in conjunction with quantal density-functional theory is being applied to the many-electron case.

Solving the Schroedinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakatsuji, H.; Nakashima, H.; Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510

2007-12-14

A local Schroedinger equation (LSE) method is proposed for solving the Schroedinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10{sup -5} Hartree in total energy.more » The potential energy curves of H{sub 2} and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.« less

Adaptive multiconfigurational wave functions.

PubMed

Evangelista, Francesco A

2014-03-28

A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions. The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N2 and the potential energy curves for the first three singlet states of C2. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu2O2(2+) core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.

Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media

USGS Publications Warehouse

Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.

2009-01-01

Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.

P- and S-wave Receiver Function Imaging with Scattering Kernels

NASA Astrophysics Data System (ADS)

Hansen, S. M.; Schmandt, B.

2017-12-01

Full waveform inversion provides a flexible approach to the seismic parameter estimation problem and can account for the full physics of wave propagation using numeric simulations. However, this approach requires significant computational resources due to the demanding nature of solving the forward and adjoint problems. This issue is particularly acute for temporary passive-source seismic experiments (e.g. PASSCAL) that have traditionally relied on teleseismic earthquakes as sources resulting in a global scale forward problem. Various approximation strategies have been proposed to reduce the computational burden such as hybrid methods that embed a heterogeneous regional scale model in a 1D global model. In this study, we focus specifically on the problem of scattered wave imaging (migration) using both P- and S-wave receiver function data. The proposed method relies on body-wave scattering kernels that are derived from the adjoint data sensitivity kernels which are typically used for full waveform inversion. The forward problem is approximated using ray theory yielding a computationally efficient imaging algorithm that can resolve dipping and discontinuous velocity interfaces in 3D. From the imaging perspective, this approach is closely related to elastic reverse time migration. An energy stable finite-difference method is used to simulate elastic wave propagation in a 2D hypothetical subduction zone model. The resulting synthetic P- and S-wave receiver function datasets are used to validate the imaging method. The kernel images are compared with those generated by the Generalized Radon Transform (GRT) and Common Conversion Point stacking (CCP) methods. These results demonstrate the potential of the kernel imaging approach to constrain lithospheric structure in complex geologic environments with sufficiently dense recordings of teleseismic data. This is demonstrated using a receiver function dataset from the Central California Seismic Experiment which shows several dipping interfaces related to the tectonic assembly of this region. Figure 1. Scattering kernel examples for three receiver function phases. A) direct P-to-s (Ps), B) direct S-to-p and C) free-surface PP-to-s (PPs).

Study of travelling wave solutions for some special-type nonlinear evolution equations

NASA Astrophysics Data System (ADS)

Song, Junquan; Hu, Lan; Shen, Shoufeng; Ma, Wen-Xiu

2018-07-01

The tanh-function expansion method has been improved and used to construct travelling wave solutions of the form U={\\sum }j=0n{a}j{\\tanh }jξ for some special-type nonlinear evolution equations, which have a variety of physical applications. The positive integer n can be determined by balancing the highest order linear term with the nonlinear term in the evolution equations. We improve the tanh-function expansion method with n = 0 by introducing a new transform U=-W\\prime (ξ )/{W}2. A nonlinear wave equation with source terms, and mKdV-type equations, are considered in order to show the effectiveness of the improved scheme. We also propose the tanh-function expansion method of implicit function form, and apply it to a Harry Dym-type equation as an example.

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition. 2; Inclusion of Exchange

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, Aaron

2004-01-01

The development of a practical method of accurately calculating the full scattering amplitude, without making a partial wave decomposition is continued. The method is developed in the context of electron-hydrogen scattering, and here exchange is dealt with by considering e-H scattering in the static exchange approximation. The Schroedinger equation in this approximation can be simplified to a set of coupled integro-differential equations. The equations are solved numerically for the full scattering wave function. The scattering amplitude can most accurately be calculated from an integral expression for the amplitude; that integral can be formally simplified, and then evaluated using the numerically determined wave function. The results are essentially identical to converged partial wave results.

New soliton solution to the longitudinal wave equation in a magneto-electro-elastic circular rod

NASA Astrophysics Data System (ADS)

Seadawy, Aly R.; Manafian, Jalil

2018-03-01

This paper examines the effectiveness of an integration scheme which called the extended trial equation method (ETEM) in exactly solving a well-known nonlinear equation of partial differential equations (PDEs). In this respect, the longitudinal wave equation (LWE) that arises in mathematical physics with dispersion caused by the transverse Poisson's effect in a magneto-electro-elastic (MEE) circular rod, which a series of exact traveling wave solutions for the aforementioned equation is formally extracted. Explicit new exact solutions are derived in different form such as dark solitons, bright solitons, solitary wave, periodic solitary wave, rational function, and elliptic function solutions of the longitudinal wave equation. The movements of obtained solutions are shown graphically, which helps to understand the physical phenomena of this longitudinal wave equation. Many other such types of nonlinear equations arising in non-destructive evaluation of structures made of the advanced MEE material can also be solved by this method.

Embedding beyond electrostatics-The role of wave function confinement.

PubMed

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M; Wüstner, Daniel; Kongsted, Jacob

2016-09-14

We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π(∗) transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

Effect of Forcing Function on Nonlinear Acoustic Standing Waves

NASA Technical Reports Server (NTRS)

Finkheiner, Joshua R.; Li, Xiao-Fan; Raman, Ganesh; Daniels, Chris; Steinetz, Bruce

2003-01-01

Nonlinear acoustic standing waves of high amplitude have been demonstrated by utilizing the effects of resonator shape to prevent the pressure waves from entering saturation. Experimentally, nonlinear acoustic standing waves have been generated by shaking an entire resonating cavity. While this promotes more efficient energy transfer than a piston-driven resonator, it also introduces complicated structural dynamics into the system. Experiments have shown that these dynamics result in resonator forcing functions comprised of a sum of several Fourier modes. However, previous numerical studies of the acoustics generated within the resonator assumed simple sinusoidal waves as the driving force. Using a previously developed numerical code, this paper demonstrates the effects of using a forcing function constructed with a series of harmonic sinusoidal waves on resonating cavities. From these results, a method will be demonstrated which allows the direct numerical analysis of experimentally generated nonlinear acoustic waves in resonators driven by harmonic forcing functions.

Application of P-wave hybrid theory to the scattering of electrons from He+ and resonances in He and H-

NASA Astrophysics Data System (ADS)

Bhatia, A. K.

2012-09-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Bhatia, Phys. Rev. A10.1103/PhysRevA.85.052708 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schrödinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-range-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A10.1103/PhysRevA.69.032714 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have also been calculated and compared with the results obtained using the Feshbach projection operator formalism [Bhatia and Temkin, Phys. Rev. A10.1103/PhysRevA.11.2018 11, 2018 (1975)] and also with the results of other calculations. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states, and the continuum in which these resonances are embedded.

Shear Wave Wavefront Mapping Using Ultrasound Color Flow Imaging.

PubMed

Yamakoshi, Yoshiki; Kasahara, Toshihiro; Iijima, Tomohiro; Yuminaka, Yasushi

2015-10-01

A wavefront reconstruction method for a continuous shear wave is proposed. The method uses ultrasound color flow imaging (CFI) to detect the shear wave's wavefront. When the shear wave vibration frequency satisfies the required frequency condition and the displacement amplitude satisfies the displacement amplitude condition, zero and maximum flow velocities appear at the shear wave vibration phases of zero and π rad, respectively. These specific flow velocities produce the shear wave's wavefront map in CFI. An important feature of this method is that the shear wave propagation is observed in real time without addition of extra functions to the ultrasound imaging system. The experiments are performed using a 6.5 MHz CFI system. The shear wave is excited by a multilayer piezoelectric actuator. In a phantom experiment, the shear wave velocities estimated using the proposed method and those estimated using a system based on displacement measurement show good agreement. © The Author(s) 2015.

Influence of the Spatial Dimensions of Ultrasonic Transducers on the Frequency Spectrum of Guided Waves.

PubMed

Samaitis, Vykintas; Mažeika, Liudas

2017-08-08

Ultrasonic guided wave (UGW)-based condition monitoring has shown great promise in detecting, localizing, and characterizing damage in complex systems. However, the application of guided waves for damage detection is challenging due to the existence of multiple modes and dispersion. This results in distorted wave packets with limited resolution and the interference of multiple reflected modes. To develop reliable inspection systems, either the transducers have to be optimized to generate a desired single mode of guided waves with known dispersive properties, or the frequency responses of all modes present in the structure must be known to predict wave interaction. Currently, there is a lack of methods to predict the response spectrum of guided wave modes, especially in cases when multiple modes are being excited simultaneously. Such methods are of vital importance for further understanding wave propagation within the structures as well as wave-damage interaction. In this study, a novel method to predict the response spectrum of guided wave modes was proposed based on Fourier analysis of the particle velocity distribution on the excitation area. The method proposed in this study estimates an excitability function based on the spatial dimensions of the transducer, type of vibration, and dispersive properties of the medium. As a result, the response amplitude as a function of frequency for each guided wave mode present in the structure can be separately obtained. The method was validated with numerical simulations on the aluminum and glass fiber composite samples. The key findings showed that it can be applied to estimate the response spectrum of a guided wave mode on any type of material (either isotropic structures, or multi layered anisotropic composites) and under any type of excitation if the phase velocity dispersion curve and the particle velocity distribution of the wave source was known initially. Thus, the proposed method may be a beneficial tool to explain and predict the response spectrum of guided waves throughout the development of any structural health monitoring system.

Influence of the Spatial Dimensions of Ultrasonic Transducers on the Frequency Spectrum of Guided Waves

PubMed Central

Samaitis, Vykintas; Mažeika, Liudas

2017-01-01

Ultrasonic guided wave (UGW)-based condition monitoring has shown great promise in detecting, localizing, and characterizing damage in complex systems. However, the application of guided waves for damage detection is challenging due to the existence of multiple modes and dispersion. This results in distorted wave packets with limited resolution and the interference of multiple reflected modes. To develop reliable inspection systems, either the transducers have to be optimized to generate a desired single mode of guided waves with known dispersive properties, or the frequency responses of all modes present in the structure must be known to predict wave interaction. Currently, there is a lack of methods to predict the response spectrum of guided wave modes, especially in cases when multiple modes are being excited simultaneously. Such methods are of vital importance for further understanding wave propagation within the structures as well as wave-damage interaction. In this study, a novel method to predict the response spectrum of guided wave modes was proposed based on Fourier analysis of the particle velocity distribution on the excitation area. The method proposed in this study estimates an excitability function based on the spatial dimensions of the transducer, type of vibration, and dispersive properties of the medium. As a result, the response amplitude as a function of frequency for each guided wave mode present in the structure can be separately obtained. The method was validated with numerical simulations on the aluminum and glass fiber composite samples. The key findings showed that it can be applied to estimate the response spectrum of a guided wave mode on any type of material (either isotropic structures, or multi layered anisotropic composites) and under any type of excitation if the phase velocity dispersion curve and the particle velocity distribution of the wave source was known initially. Thus, the proposed method may be a beneficial tool to explain and predict the response spectrum of guided waves throughout the development of any structural health monitoring system. PMID:28786924

Indirect boundary element method to simulate elastic wave propagation in piecewise irregular and flat regions

NASA Astrophysics Data System (ADS)

Perton, Mathieu; Contreras-Zazueta, Marcial A.; Sánchez-Sesma, Francisco J.

2016-06-01

A new implementation of indirect boundary element method allows simulating the elastic wave propagation in complex configurations made of embedded regions that are homogeneous with irregular boundaries or flat layers. In an older implementation, each layer of a flat layered region would have been treated as a separated homogeneous region without taking into account the flat boundary information. For both types of regions, the scattered field results from fictitious sources positioned along their boundaries. For the homogeneous regions, the fictitious sources emit as in a full-space and the wave field is given by analytical Green's functions. For flat layered regions, fictitious sources emit as in an unbounded flat layered region and the wave field is given by Green's functions obtained from the discrete wavenumber (DWN) method. The new implementation allows then reducing the length of the discretized boundaries but DWN Green's functions require much more computation time than the full-space Green's functions. Several optimization steps are then implemented and commented. Validations are presented for 2-D and 3-D problems. Higher efficiency is achieved in 3-D.

Spatio-temporal evolutions of non-orthogonal equatorial wave modes derived from observations

NASA Astrophysics Data System (ADS)

Barton, Cory

Equatorial waves have been studied extensively due to their importance to the tropical climate and weather systems. Historically, their activity is diagnosed mainly in the wavenumber-frequency domain. Recently, many studies have projected observational data onto parabolic cylinder functions (PCFs), which represent the meridional structure of individual wave modes, to attain time-dependent spatial wave structures. The non-orthogonality of wave modes has yet posed a problem when attempting to separate data into wave fields where the waves project onto the same structure functions. We propose the development and application of a new methodology for equatorial wave expansion of instantaneous flows using the full equatorial wave spectrum. By creating a mapping from the meridional structure function amplitudes to the equatorial wave class amplitudes, we are able to diagnose instantaneous wave fields and determine their evolution. Because all meridional modes are shared by some subset of the wave classes, we require constraints on the wave class amplitudes to yield a closed system with a unique solution for all waves' spatial structures, including IG waves. A synthetic field is analyzed using this method to determine its accuracy for data of a single vertical mode. The wave class spectra diagnosed using this method successfully match the correct dispersion curves even if the incorrect depth is chosen for the spatial decomposition. In the case of more than one depth scale, waves with varying equivalent depth may be similarly identified using the dispersion curves. The primary vertical mode is the 200 m equivalent depth mode, which is that of the peak projection response. A distinct spectral power peak along the Kelvin wave dispersion curve for this value validates our choice of equivalent depth, although the possibility of depth varying with time and height is explored. The wave class spectra diagnosed assuming this depth scale mostly match their expected dispersion curves, showing that this method successfully partitions the wave spectra by calculating wave amplitudes in physical space. This is particularly striking because the time evolution, and therefore the frequency characteristics, is determined simply by a timeseries of independently-diagnosed instantaneous horizontal fields. We use the wave fields diagnosed by this method to study wave evolution in the context of the stratospheric QBO of zonal wind, confirming the continuous evolution of the selection mechanism for equatorial waves in the middle atmosphere. The amplitude cycle synchronized with the background zonal wind as predicted by QBO theory is present in the wave class fields even though the dynamics are not forced by the method itself. We have additionally identified a time-evolution of the zonal wavenumber spectrum responsible for the amplitude variability in physical space. Similar to the temporal characteristics, the vertical structures are also the result of a simple height cross-section through multiple independently-diagnosed levels.

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.

PubMed

Xu, Enhua; Li, Shuhua

2015-03-07

An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.

Generalized multiscale finite-element method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Kai; Fu, Shubin; Gibson, Richard L.

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale mediummore » property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.« less

Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Kai, E-mail: kaigao87@gmail.com; Fu, Shubin, E-mail: shubinfu89@gmail.com; Gibson, Richard L., E-mail: gibson@tamu.edu

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale mediummore » property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.« less

Generalized multiscale finite-element method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

DOE PAGES

Gao, Kai; Fu, Shubin; Gibson, Richard L.; ...

2015-04-14

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale mediummore » property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.« less

Adaptive multiconfigurational wave functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2014-03-28

A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions.more » The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N{sub 2} and the potential energy curves for the first three singlet states of C{sub 2}. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu{sub 2}O{sub 2}{sup 2+} core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.« less

Alfvén simple waves

NASA Astrophysics Data System (ADS)

Webb, G. M.; Zank, G. P.; Burrows, R. H.; Ratkiewicz, R. E.

2011-02-01

Multi-dimensional Alfvén simple waves in magnetohydrodynamics (MHD) are investigated using Boillat's formalism. For simple wave solutions, all physical variables (the gas density, pressure, fluid velocity, entropy, and magnetic field induction in the MHD case) depend on a single phase function ϕ, which is a function of the space and time variables. The simple wave ansatz requires that the wave normal and the normal speed of the wave front depend only on the phase function ϕ. This leads to an implicit equation for the phase function and a generalization of the concept of a plane wave. We obtain examples of Alfvén simple waves, based on the right eigenvector solutions for the Alfvén mode. The Alfvén mode solutions have six integrals, namely that the entropy, density, magnetic pressure, and the group velocity (the sum of the Alfvén and fluid velocity) are constant throughout the wave. The eigenequations require that the rate of change of the magnetic induction B with ϕ throughout the wave is perpendicular to both the wave normal n and B. Methods to construct simple wave solutions based on specifying either a solution ansatz for n(ϕ) or B(ϕ) are developed.

Alfven Simple Waves

NASA Astrophysics Data System (ADS)

Webb, G. M.; Zank, G. P.; Burrows, R.

2009-12-01

Multi-dimensional Alfvén simple waves in magnetohydrodynamics (MHD) are investigated using Boillat's formalism. For simple wave solutions, all physical variables (the gas density, pressure, fluid velocity, entropy, and magnetic field induction in the MHD case) depend on a single phase function ǎrphi which is a function of the space and time variables. The simple wave ansatz requires that the wave normal and the normal speed of the wave front depend only on the phase function ǎrphi. This leads to an implicit equation for the phase function, and a generalisation of the concept of a plane wave. We obtain examples of Alfvén simple waves, based on the right eigenvector solutions for the Alfvén mode. The Alfvén mode solutions have six integrals, namely that the entropy, density, magnetic pressure and the group velocity (the sum of the Alfvén and fluid velocity) are constant throughout the wave. The eigen-equations require that the rate of change of the magnetic induction B with ǎrphi throughout the wave is perpendicular to both the wave normal n and B. Methods to construct simple wave solutions based on specifying either a solution ansatz for n(ǎrphi) or B(ǎrphi) are developed.

Longitudinal wave function control in single quantum dots with an applied magnetic field

PubMed Central

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-01

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

Longitudinal wave function control in single quantum dots with an applied magnetic field.

PubMed

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-27

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

PubMed

Bischoff, Florian A; Harrison, Robert J; Valeev, Edward F

2012-09-14

We present an approach to compute accurate correlation energies for atoms and molecules using an adaptive discontinuous spectral-element multiresolution representation for the two-electron wave function. Because of the exponential storage complexity of the spectral-element representation with the number of dimensions, a brute-force computation of two-electron (six-dimensional) wave functions with high precision was not practical. To overcome the key storage bottlenecks we utilized (1) a low-rank tensor approximation (specifically, the singular value decomposition) to compress the wave function, and (2) explicitly correlated R12-type terms in the wave function to regularize the Coulomb electron-electron singularities of the Hamiltonian. All operations necessary to solve the Schrödinger equation were expressed so that the reconstruction of the full-rank form of the wave function is never necessary. Numerical performance of the method was highlighted by computing the first-order Møller-Plesset wave function of a helium atom. The computed second-order Møller-Plesset energy is precise to ~2 microhartrees, which is at the precision limit of the existing general atomic-orbital-based approaches. Our approach does not assume special geometric symmetries, hence application to molecules is straightforward.

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

PubMed

Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

2016-07-12

A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

Estimation of fast and slow wave properties in cancellous bone using Prony's method and curve fitting.

PubMed

Wear, Keith A

2013-04-01

The presence of two longitudinal waves in poroelastic media is predicted by Biot's theory and has been confirmed experimentally in through-transmission measurements in cancellous bone. Estimation of attenuation coefficients and velocities of the two waves is challenging when the two waves overlap in time. The modified least squares Prony's (MLSP) method in conjuction with curve-fitting (MLSP + CF) is tested using simulations based on published values for fast and slow wave attenuation coefficients and velocities in cancellous bone from several studies in bovine femur, human femur, and human calcaneus. The search algorithm is accelerated by exploiting correlations among search parameters. The performance of the algorithm is evaluated as a function of signal-to-noise ratio (SNR). For a typical experimental SNR (40 dB), the root-mean-square errors (RMSEs) for one example (human femur) with fast and slow waves separated by approximately half of a pulse duration were 1 m/s (slow wave velocity), 4 m/s (fast wave velocity), 0.4 dB/cm MHz (slow wave attenuation slope), and 1.7 dB/cm MHz (fast wave attenuation slope). The MLSP + CF method is fast (requiring less than 2 s at SNR = 40 dB on a consumer-grade notebook computer) and is flexible with respect to the functional form of the parametric model for the transmission coefficient. The MLSP + CF method provides sufficient accuracy and precision for many applications such that experimental error is a greater limiting factor than estimation error.

Drift-wave turbulence and zonal flow generation.

PubMed

Balescu, R

2003-10-01

Drift-wave turbulence in a plasma is analyzed on the basis of the wave Liouville equation, describing the evolution of the distribution function of wave packets (quasiparticles) characterized by position x and wave vector k. A closed kinetic equation is derived for the ensemble-averaged part of this function by the methods of nonequilibrium statistical mechanics. It has the form of a non-Markovian advection-diffusion equation describing coupled diffusion processes in x and k spaces. General forms of the diffusion coefficients are obtained in terms of Lagrangian velocity correlations. The latter are calculated in the decorrelation trajectory approximation, a method recently developed for an accurate measure of the important trapping phenomena of particles in the rugged electrostatic potential. The analysis of individual decorrelation trajectories provides an illustration of the fragmentation of drift-wave structures in the radial direction and the generation of long-wavelength structures in the poloidal direction that are identified as zonal flows.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimalmore » VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.« less

Semi-analytical Karhunen-Loeve representation of irregular waves based on the prolate spheroidal wave functions

NASA Astrophysics Data System (ADS)

Lee, Gibbeum; Cho, Yeunwoo

2018-01-01

A new semi-analytical approach is presented to solving the matrix eigenvalue problem or the integral equation in Karhunen-Loeve (K-L) representation of random data such as irregular ocean waves. Instead of direct numerical approach to this matrix eigenvalue problem, which may suffer from the computational inaccuracy for big data, a pair of integral and differential equations are considered, which are related to the so-called prolate spheroidal wave functions (PSWF). First, the PSWF is expressed as a summation of a small number of the analytical Legendre functions. After substituting them into the PSWF differential equation, a much smaller size matrix eigenvalue problem is obtained than the direct numerical K-L matrix eigenvalue problem. By solving this with a minimal numerical effort, the PSWF and the associated eigenvalue of the PSWF differential equation are obtained. Then, the eigenvalue of the PSWF integral equation is analytically expressed by the functional values of the PSWF and the eigenvalues obtained in the PSWF differential equation. Finally, the analytically expressed PSWFs and the eigenvalues in the PWSF integral equation are used to form the kernel matrix in the K-L integral equation for the representation of exemplary wave data such as ordinary irregular waves. It is found that, with the same accuracy, the required memory size of the present method is smaller than that of the direct numerical K-L representation and the computation time of the present method is shorter than that of the semi-analytical method based on the sinusoidal functions.

Non-contact radio frequency shielding and wave guiding by multi-folded transformation optics method

PubMed Central

Madni, Hamza Ahmad; Zheng, Bin; Yang, Yihao; Wang, Huaping; Zhang, Xianmin; Yin, Wenyan; Li, Erping; Chen, Hongsheng

2016-01-01

Compared with conventional radio frequency (RF) shielding methods in which the conductive coating material encloses the circuits design and the leakage problem occurs due to the gap in such conductive material, non-contact RF shielding at a distance is very promising but still impossible to achieve so far. In this paper, a multi-folded transformation optics method is proposed to design a non-contact device for RF shielding. This “open-shielded” device can shield any object at a distance from the electromagnetic waves at the operating frequency, while the object is still physically open to the outer space. Based on this, an open-carpet cloak is proposed and the functionality of the open-carpet cloak is demonstrated. Furthermore, we investigate a scheme of non-contact wave guiding to remotely control the propagation of surface waves over any obstacles. The flexibilities of such multi-folded transformation optics method demonstrate the powerfulness of the method in the design of novel remote devices with impressive new functionalities. PMID:27841358

A phase space approach to wave propagation with dispersion.

PubMed

Ben-Benjamin, Jonathan S; Cohen, Leon; Loughlin, Patrick J

2015-08-01

A phase space approximation method for linear dispersive wave propagation with arbitrary initial conditions is developed. The results expand on a previous approximation in terms of the Wigner distribution of a single mode. In contrast to this previously considered single-mode case, the approximation presented here is for the full wave and is obtained by a different approach. This solution requires one to obtain (i) the initial modal functions from the given initial wave, and (ii) the initial cross-Wigner distribution between different modal functions. The full wave is the sum of modal functions. The approximation is obtained for general linear wave equations by transforming the equations to phase space, and then solving in the new domain. It is shown that each modal function of the wave satisfies a Schrödinger-type equation where the equivalent "Hamiltonian" operator is the dispersion relation corresponding to the mode and where the wavenumber is replaced by the wavenumber operator. Application to the beam equation is considered to illustrate the approach.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Multi-hump potentials for efficient wave absorption in the numerical solution of the time-dependent Schrödinger equation

NASA Astrophysics Data System (ADS)

Silaev, A. A.; Romanov, A. A.; Vvedenskii, N. V.

2018-03-01

In the numerical solution of the time-dependent Schrödinger equation by grid methods, an important problem is the reflection and wrap-around of the wave packets at the grid boundaries. Non-optimal absorption of the wave function leads to possible large artifacts in the results of numerical simulations. We propose a new method for the construction of the complex absorbing potentials for wave suppression at the grid boundaries. The method is based on the use of the multi-hump imaginary potential which contains a sequence of smooth and symmetric humps whose widths and amplitudes are optimized for wave absorption in different spectral intervals. We show that this can ensure a high efficiency of absorption in a wide range of de Broglie wavelengths, which includes wavelengths comparable to the width of the absorbing layer. Therefore, this method can be used for high-precision simulations of various phenomena where strong spreading of the wave function takes place, including the phenomena accompanying the interaction of strong fields with atoms and molecules. The efficiency of the proposed method is demonstrated in the calculation of the spectrum of high-order harmonics generated during the interaction of hydrogen atoms with an intense infrared laser pulse.

Grain size effect on Lcr elastic wave for surface stress measurement of carbon steel

NASA Astrophysics Data System (ADS)

Liu, Bin; Miao, Wenbing; Dong, Shiyun; He, Peng

2018-04-01

Based on critical refraction longitudinal wave (Lcr wave) acoustoelastic theory, correction method for grain size effect on surface stress measurement was discussed in this paper. Two fixed distance Lcr wave transducers were used to collect Lcr wave, and difference in time of flight between Lcr waves was calculated with cross-correlation coefficient function, at last relationship of Lcr wave acoustoelastic coefficient and grain size was obtained. Results show that as grain size increases, propagation velocity of Lcr wave decreases, one cycle is optimal step length for calculating difference in time of flight between Lcr wave. When stress value is within stress turning point, relationship of difference in time of flight between Lcr wave and stress is basically consistent with Lcr wave acoustoelastic theory, while there is a deviation and it is higher gradually as stress increasing. Inhomogeneous elastic plastic deformation because of inhomogeneous microstructure and average value of surface stress in a fixed distance measured with Lcr wave were considered as the two main reasons for above results. As grain size increasing, Lcr wave acoustoelastic coefficient decreases in the form of power function, then correction method for grain size effect on surface stress measurement was proposed. Finally, theoretical discussion was verified by fracture morphology observation.

Reconstruction of gastric slow wave from finger photoplethysmographic signal using radial basis function neural network.

PubMed

Mohamed Yacin, S; Srinivasa Chakravarthy, V; Manivannan, M

2011-11-01

Extraction of extra-cardiac information from photoplethysmography (PPG) signal is a challenging research problem with significant clinical applications. In this study, radial basis function neural network (RBFNN) is used to reconstruct the gastric myoelectric activity (GMA) slow wave from finger PPG signal. Finger PPG and GMA (measured using Electrogastrogram, EGG) signals were acquired simultaneously at the sampling rate of 100 Hz from ten healthy subjects. Discrete wavelet transform (DWT) was used to extract slow wave (0-0.1953 Hz) component from the finger PPG signal; this slow wave PPG was used to reconstruct EGG. A RBFNN is trained on signals obtained from six subjects in both fasting and postprandial conditions. The trained network is tested on data obtained from the remaining four subjects. In the earlier study, we have shown the presence of GMA information in finger PPG signal using DWT and cross-correlation method. In this study, we explicitly reconstruct gastric slow wave from finger PPG signal by the proposed RBFNN-based method. It was found that the network-reconstructed slow wave provided significantly higher (P < 0.0001) correlation (≥ 0.9) with the subject's EGG slow wave than the correlation obtained (≈0.7) between the PPG slow wave from DWT and the EEG slow wave. Our results showed that a simple finger PPG signal can be used to reconstruct gastric slow wave using RBFNN method.

Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

PubMed

Nakatsuji, Hiroshi

2012-09-18

Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement functions because they are the elements of the complete functions for the system under consideration. We extended this idea to solve the relativistic DE and applied it to the hydrogen and helium atoms, without observing any problems such as variational collapse. Thereafter, we obtained very accurate solutions of the SE for the ground and excited states of the Born-Oppenheimer (BO) and non-BO states of very small systems like He, H(2)(+), H(2), and their analogues. For larger systems, however, the overlap and Hamiltonian integrals over the complement functions are not always known mathematically (integration difficulty); therefore we formulated the local SE (LSE) method as an integral-free method. Without any integration, the LSE method gave fairly accurate energies and wave functions for small atoms and molecules. We also calculated continuous potential curves of the ground and excited states of small diatomic molecules by introducing the transferable local sampling method. Although the FC-LSE method is simple, the achievement of chemical accuracy in the absolute energy of larger systems remains time-consuming. The development of more efficient methods for the calculations of ordinary molecules would allow researchers to make these calculations more easily.

Covariant extension of the GPD overlap representation at low Fock states

DOE PAGES

Chouika, N.; Mezrag, C.; Moutarde, H.; ...

2017-12-26

Here, we present a novel approach to compute generalized parton distributions within the lightfront wave function overlap framework. We show how to systematically extend generalized parton distributions computed within the DGLAP region to the ERBL one, fulfilling at the same time both the polynomiality and positivity conditions. We exemplify our method using pion lightfront wave functions inspired by recent results of non-perturbative continuum techniques and algebraic nucleon lightfront wave functions. We also test the robustness of our algorithm on reggeized phenomenological parameterizations. This approach paves the way to a better understanding of the nucleon structure from non-perturbative techniques and tomore » a unification of generalized parton distributions and transverse momentum dependent parton distribution functions phenomenology through lightfront wave functions.« less

Two-photon excitation cross-section in light and intermediate atoms

NASA Technical Reports Server (NTRS)

Omidvar, K.

1980-01-01

The method of explicit summation over the intermediate states is used along with LS coupling to derive an expression for two-photon absorption cross section in light and intermediate atoms in terms of integrals over radial wave functions. Two selection rules, one exact and one approximate, are also derived. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum defect method are used. A relationship between the cross section and the oscillator strengths is derived. Cross sections due to selected transitions in nitrogen, oxygen, and chlorine are given. The expression for the cross section is useful in calculating the two-photon absorption in light and intermediate atoms.

Two-photon excitation cross section in light and intermediate atoms in frozen-core LS-coupling approximation

NASA Technical Reports Server (NTRS)

Omidvar, K.

1980-01-01

Using the method of explicit summation over the intermediate states two-photon absorption cross sections in light and intermediate atoms based on the simplistic frozen-core approximation and LS coupling have been formulated. Formulas for the cross section in terms of integrals over radial wave functions are given. Two selection rules, one exact and one approximate, valid within the stated approximations are derived. The formulas are applied to two-photon absorptions in nitrogen, oxygen, and chlorine. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum-defect method have been used. A relationship between the cross section and the oscillator strengths is derived.

Using Adjoint Methods to Improve 3-D Velocity Models of Southern California

NASA Astrophysics Data System (ADS)

Liu, Q.; Tape, C.; Maggi, A.; Tromp, J.

2006-12-01

We use adjoint methods popular in climate and ocean dynamics to calculate Fréchet derivatives for tomographic inversions in southern California. The Fréchet derivative of an objective function χ(m), where m denotes the Earth model, may be written in the generic form δχ=int Km(x) δln m(x) d3x, where δln m=δ m/m denotes the relative model perturbation. For illustrative purposes, we construct the 3-D finite-frequency banana-doughnut kernel Km, corresponding to the misfit of a single traveltime measurement, by simultaneously computing the 'adjoint' wave field s† forward in time and reconstructing the regular wave field s backward in time. The adjoint wave field is produced by using the time-reversed velocity at the receiver as a fictitious source, while the regular wave field is reconstructed on the fly by propagating the last frame of the wave field saved by a previous forward simulation backward in time. The approach is based upon the spectral-element method, and only two simulations are needed to produce density, shear-wave, and compressional-wave sensitivity kernels. This method is applied to the SCEC southern California velocity model. Various density, shear-wave, and compressional-wave sensitivity kernels are presented for different phases in the seismograms. We also generate 'event' kernels for Pnl, S and surface waves, which are the Fréchet kernels of misfit functions that measure the P, S or surface wave traveltime residuals at all the receivers simultaneously for one particular event. Effectively, an event kernel is a sum of weighted Fréchet kernels, with weights determined by the associated traveltime anomalies. By the nature of the 3-D simulation, every event kernel is also computed based upon just two simulations, i.e., its construction costs the same amount of computation time as an individual banana-doughnut kernel. One can think of the sum of the event kernels for all available earthquakes, called the 'misfit' kernel, as a graphical representation of the gradient of the misfit function. With the capability of computing both the value of the misfit function and its gradient, which assimilates the traveltime anomalies, we are ready to use a non-linear conjugate gradient algorithm to iteratively improve velocity models of southern California.

Scattering of targets over layered half space using a semi-analytic method in conjunction with FDTD algorithm.

PubMed

Cao, Le; Wei, Bing

2014-08-25

Finite-difference time-domain (FDTD) algorithm with a new method of plane wave excitation is used to investigate the RCS (Radar Cross Section) characteristics of targets over layered half space. Compare with the traditional excitation plane wave method, the calculation memory and time requirement is greatly decreased. The FDTD calculation is performed with a plane wave incidence, and the RCS of far field is obtained by extrapolating the currently calculated data on the output boundary. However, methods available for extrapolating have to evaluate the half space Green function. In this paper, a new method which avoids using the complex and time-consuming half space Green function is proposed. Numerical results show that this method is in good agreement with classic algorithm and it can be used in the fast calculation of scattering and radiation of targets over layered half space.

2.5D S-wave velocity model of the TESZ area in northern Poland from receiver function analysis

NASA Astrophysics Data System (ADS)

Wilde-Piorko, Monika; Polkowski, Marcin; Grad, Marek

2016-04-01

Receiver function (RF) locally provides the signature of sharp seismic discontinuities and information about the shear wave (S-wave) velocity distribution beneath the seismic station. The data recorded by "13 BB Star" broadband seismic stations (Grad et al., 2015) and by few PASSEQ broadband seismic stations (Wilde-Piórko et al., 2008) are analysed to investigate the crustal and upper mantle structure in the Trans-European Suture Zone (TESZ) in northern Poland. The TESZ is one of the most prominent suture zones in Europe separating the young Palaeozoic platform from the much older Precambrian East European craton. Compilation of over thirty deep seismic refraction and wide angle reflection profiles, vertical seismic profiling in over one hundred thousand boreholes and magnetic, gravity, magnetotelluric and thermal methods allowed for creation a high-resolution 3D P-wave velocity model down to 60 km depth in the area of Poland (Grad et al. 2016). On the other hand the receiver function methods give an opportunity for creation the S-wave velocity model. Modified ray-tracing method (Langston, 1977) are used to calculate the response of the structure with dipping interfaces to the incoming plane wave with fixed slowness and back-azimuth. 3D P-wave velocity model are interpolated to 2.5D P-wave velocity model beneath each seismic station and synthetic back-azimuthal sections of receiver function are calculated for different Vp/Vs ratio. Densities are calculated with combined formulas of Berteussen (1977) and Gardner et al. (1974). Next, the synthetic back-azimuthal sections of RF are compared with observed back-azimuthal sections of RF for "13 BB Star" and PASSEQ seismic stations to find the best 2.5D S-wave models down to 60 km depth. National Science Centre Poland provided financial support for this work by NCN grant DEC-2011/02/A/ST10/00284.

Characteristics of the solitary waves and rogue waves with interaction phenomena in a (2 + 1)-dimensional Breaking Soliton equation

NASA Astrophysics Data System (ADS)

Hossen, Md. Belal; Roshid, Harun-Or; Ali, M. Zulfikar

2018-05-01

Under inquisition in this paper is a (2 + 1)-dimensional Breaking Soliton equation, which can describe various nonlinear scenarios in fluid dynamics. Using the Bell polynomials, some proficient auxiliary functions are offered to apparently construct its bilinear form and corresponding soliton solutions which are different from the previous literatures. Moreover, a direct method is used to construct its rogue wave and solitary wave solutions using particular auxiliary function with the assist of bilinear formalism. Finally, the interactions between solitary waves and rogue waves are offered with a complete derivation. These results enhance the variety of the dynamics of higher dimensional nonlinear wave fields related to mathematical physics and engineering.

A Fast Method of Deriving the Kirchhoff Formula for Moving Surfaces

NASA Technical Reports Server (NTRS)

Farassat, F.; Posey, Joe W.

2007-01-01

The Kirchhoff formula for a moving surface is very useful in many wave propagation problems, particularly in the prediction of noise from rotating machinery. Several publications in the last two decades have presented derivations of the Kirchhoff formula for moving surfaces in both time and frequency domains. Here we present a method originally developed by Farassat and Myers in time domain that is both simple and direct. It is based on generalized function theory and the useful concept of imbedding the problem in the unbounded three-dimensional space. We derive an inhomogeneous wave equation with the source terms that involve Dirac delta functions with their supports on the moving data surface. This wave equation is then solved using the simple free space Green's function of the wave equation resulting in the Kirchhoff formula. The algebraic manipulations are minimal and simple. We do not need the Green's theorem in four dimensions and there is no ambiguity in the interpretation of any terms in the final formulas. Furthermore, this method also gives the simplest derivation of the classical Kirchhoff formula which has a fairly lengthy derivation in physics and applied mathematics books. The Farassat-Myers method can be used easily in frequency domain.

Beta value coupled wave theory for nonslanted reflection gratings.

PubMed

Neipp, Cristian; Francés, Jorge; Gallego, Sergi; Bleda, Sergio; Martínez, Francisco Javier; Pascual, Inmaculada; Beléndez, Augusto

2014-01-01

We present a modified coupled wave theory to describe the properties of nonslanted reflection volume diffraction gratings. The method is based on the beta value coupled wave theory, which will be corrected by using appropriate boundary conditions. The use of this correction allows predicting the efficiency of the reflected order for nonslanted reflection gratings embedded in two media with different refractive indices. The results obtained by using this method will be compared to those obtained using a matrix method, which gives exact solutions in terms of Mathieu functions, and also to Kogelnik's coupled wave theory. As will be demonstrated, the technique presented in this paper means a significant improvement over Kogelnik's coupled wave theory.

Beta Value Coupled Wave Theory for Nonslanted Reflection Gratings

PubMed Central

Neipp, Cristian; Francés, Jorge; Gallego, Sergi; Bleda, Sergio; Martínez, Francisco Javier; Pascual, Inmaculada; Beléndez, Augusto

2014-01-01

We present a modified coupled wave theory to describe the properties of nonslanted reflection volume diffraction gratings. The method is based on the beta value coupled wave theory, which will be corrected by using appropriate boundary conditions. The use of this correction allows predicting the efficiency of the reflected order for nonslanted reflection gratings embedded in two media with different refractive indices. The results obtained by using this method will be compared to those obtained using a matrix method, which gives exact solutions in terms of Mathieu functions, and also to Kogelnik's coupled wave theory. As will be demonstrated, the technique presented in this paper means a significant improvement over Kogelnik's coupled wave theory. PMID:24723811

Frequency-Domain Green's Functions for Radar Waves in Heterogeneous 2.5D Media

EPA Science Inventory

Green’s functions for radar waves propagating in heterogeneous media may be calculated in the frequency domain using a hybrid of two numerical methods. The model is defined in the Cartesian coordinate system, and its electromagnetic properties may vary in the x and z directions, ...

Application of time dependent Green's function method to scattering of elastic waves in anisotropic solids

NASA Astrophysics Data System (ADS)

Tewary, Vinod K.; Fortunko, Christopher M.

The present, time-dependent 3D Green's function method resembles that used to study the propagation of elastic waves in a general, anisotropic half-space in the lattice dynamics of crystals. The method is used to calculate the scattering amplitude of elastic waves from a discontinuity in the half-space; exact results are obtained for 3D pulse propagation in a general, anisotropic half-space that contains either an interior point or a planar scatterer. The results thus obtained are applicable in the design of ultrasonic scattering experiments, especially as an aid in the definition of the spatial and time-domain transducer responses that can maximize detection reliability for specific categories of flaws in highly anisotropic materials.

Towards an exact factorization of the molecular wave function

NASA Astrophysics Data System (ADS)

Parashar, Shubham; Sajeev, Y.; Ghosh, Swapan K.

2015-10-01

An exact single-product factorisation of the molecular wave function for the timedependent Schrödinger equation is investigated by using an ansatz involving a phase factor. By using the Frenkel variational method, we obtain the Schrödinger equations for the electronic and nuclear wave functions. The concept of a potential energy surface (PES) is retained by introducing a modified Hamiltonian as suggested earlier by Cederbaum. The parameter ω in the phase factor is chosen such that the equations of motion retain the physically appealing Born- Oppenheimer-like form, and is therefore unique.

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Analytical studies on the Benney-Luke equation in mathematical physics

NASA Astrophysics Data System (ADS)

Islam, S. M. Rayhanul; Khan, Kamruzzaman; Woadud, K. M. Abdul Al

2018-04-01

The enhanced (G‧/G)-expansion method presents wide applicability to handling nonlinear wave equations. In this article, we find the new exact traveling wave solutions of the Benney-Luke equation by using the enhanced (G‧/G)-expansion method. This method is a useful, reliable, and concise method to easily solve the nonlinear evaluation equations (NLEEs). The traveling wave solutions have expressed in term of the hyperbolic and trigonometric functions. We also have plotted the 2D and 3D graphics of some analytical solutions obtained in this paper.

The exact eigenfunctions and eigenvalues of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

NASA Technical Reports Server (NTRS)

Reimers, J. R.; Heller, E. J.

1985-01-01

Exact eigenfunctions for a two-dimensional rigid rotor are obtained using Gaussian wave packet dynamics. The wave functions are obtained by propagating, without approximation, an infinite set of Gaussian wave packets that collectively have the correct periodicity, being coherent states appropriate to this rotational problem. This result leads to a numerical method for the semiclassical calculation of rovibrational, molecular eigenstates. Also, a simple, almost classical, approximation to full wave packet dynamics is shown to give exact results: this leads to an a posteriori justification of the De Leon-Heller spectral quantization method.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Imaging Crustal Structure with Waveform and HV Ratio of Body-wave Receiver Function

NASA Astrophysics Data System (ADS)

Chong, J.; Chu, R.; Ni, S.; Meng, Q.; Guo, A.

2017-12-01

It is known that receiver function has less constraint on the absolute velocity, and joint inversion of receiver function and surface wave dispersion has been widely applied to reduce the non-uniqueness of velocity and interface depth. However, some studies indicate that the receiver function itself is capable for determining the absolute shear wave velocity. In this study, we propose to measure the receiver function HV ratio which takes advantage of the amplitude information of the radial and vertical receiver functions to constrain the shear-wave velocity. Numerical analysis indicates that the receiver function HV ratio is sensitive to the average shear wave velocity in the depth range it samples, and can help to reduce the non-uniqueness of receiver function waveform inversion. A joint inversion scheme has been developed, and both synthetic tests and real data application proved the feasibility of the joint inversion. The method has been applied to the dense seismic array of ChinArray program in SE Tibet during the time period from August 2011 to August 2012 in SE Tibet (ChinArray-Himalaya, 2011). The measurements of receiver function HV ratio reveals the lateral variation of the tectonics in of the study region. And main features of the velocity structure imagined by the new joint inversion method are consistent with previous studies. KEYWORDS: receiver function HV ratio, receiver function waveform inversion, crustal structure ReferenceChinArray-Himalaya. 2011. China Seismic Array waveform data of Himalaya Project. Institute of Geophysics, China Earthquake Administration. doi:10.12001/ChinArray.Data. Himalaya. Jiajun Chong, Risheng Chu*, Sidao Ni, Qingjun Meng, Aizhi Guo, 2017. Receiver Function HV Ratio, a New Measurement for Reducing Non-uniqueness of Receiver Function Waveform Inversion. (under revision)

Composite fermions on a torus

NASA Astrophysics Data System (ADS)

Pu, Songyang; Wu, Ying-Hai; Jain, J. K.

2017-11-01

We achieve an explicit construction of the lowest Landau level (LLL) projected wave functions for composite fermions in the periodic (torus) geometry. To this end, we first demonstrate how the vortex attachment of the composite fermion (CF) theory can be accomplished in the torus geometry to produce the "unprojected" wave functions satisfying the correct (quasi)periodic boundary conditions. We then consider two methods for projecting these wave functions into the LLL. The direct projection produces valid wave functions but can be implemented only for very small systems. The more powerful and more useful projection method of Jain and Kamilla fails in the torus geometry because it does not preserve the periodic boundary conditions and thus takes us out of the original Hilbert space. We have succeeded in constructing a modified projection method that is consistent with both the periodic boundary conditions and the general structure of the CF theory. This method is valid for a large class of states of composite fermions, called "proper states," which includes the incompressible ground states at electron filling factors ν =n/2 p n +1 , their charged and neutral excitations, and also the quasidegenerate ground states at arbitrary filling factors of the form ν =ν/*2pν*+1 , where n and p are integers and ν* is the CF filling factor. Comparison with exact results known for small systems for the ground and excited states at filling factors ν =1 /3 , 2/5, and 3/7 demonstrates our LLL-projected wave functions to be extremely accurate representations of the actual Coulomb eigenstates. Our construction enables the study of large systems of composite fermions on the torus, thereby opening the possibility of investigating numerous interesting questions and phenomena.

Development of Physics-Based Hurricane Wave Response Functions: Application to Selected Sites on the U.S. Gulf Coast

NASA Astrophysics Data System (ADS)

McLaughlin, P. W.; Kaihatu, J. M.; Irish, J. L.; Taylor, N. R.; Slinn, D.

2013-12-01

Recent hurricane activity in the Gulf of Mexico has led to a need for accurate, computationally efficient prediction of hurricane damage so that communities can better assess risk of local socio-economic disruption. This study focuses on developing robust, physics based non-dimensional equations that accurately predict maximum significant wave height at different locations near a given hurricane track. These equations (denoted as Wave Response Functions, or WRFs) were developed from presumed physical dependencies between wave heights and hurricane characteristics and fit with data from numerical models of waves and surge under hurricane conditions. After curve fitting, constraints which correct for fully developed sea state were used to limit the wind wave growth. When applied to the region near Gulfport, MS, back prediction of maximum significant wave height yielded root mean square errors between 0.22-0.42 (m) at open coast stations and 0.07-0.30 (m) at bay stations when compared to the numerical model data. The WRF method was also applied to Corpus Christi, TX and Panama City, FL with similar results. Back prediction errors will be included in uncertainty evaluations connected to risk calculations using joint probability methods. These methods require thousands of simulations to quantify extreme value statistics, thus requiring the use of reduced methods such as the WRF to represent the relevant physical processes.

Bispectral analysis: comparison of two windowing functions

NASA Astrophysics Data System (ADS)

Silvagni, D.; Djerroud, C.; Réveillé, T.; Gravier, E.

2018-02-01

Amongst all the normalized forms of bispectrum, the bicoherence is shown to be a very useful diagnostic tool in experimental studies of nonlinear wave interactions in plasma, as it measures the fraction of wave power due to the quadratic wave coupling in a self-excited fluctuation spectrum [1, 2]. In order to avoid spectral leakage, the application of a windowing function is needed during the bicoherence computation. Spectral leakage from statistically dependent components are of crucial importance in the discrimination between coupled and uncoupled modes, as they will introduce in the bicoherence spectrum phase-coupled modes which in reality do not exist. Therefore, the windowing function plays a key role in the bicoherence estimation. In this paper, two windowing methods are compared: the multiplication of the initial signal by the Hanning function and the subtraction of the straight line which links the two extremities of the signal. The influence of these two windowing methods on both the power spectrum and the bicoherence spectrum is showed. Although both methods give precise results, the Hanning function appears to be the more suitable window.

Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

A double expansion method for the frequency response of finite-length beams with periodic parameters

NASA Astrophysics Data System (ADS)

Ying, Z. G.; Ni, Y. Q.

2017-03-01

A double expansion method for the frequency response of finite-length beams with periodic distribution parameters is proposed. The vibration response of the beam with spatial periodic parameters under harmonic excitations is studied. The frequency response of the periodic beam is the function of parametric period and then can be expressed by the series with the product of periodic and non-periodic functions. The procedure of the double expansion method includes the following two main steps: first, the frequency response function and periodic parameters are expanded by using identical periodic functions based on the extension of the Floquet-Bloch theorem, and the period-parametric differential equation for the frequency response is converted into a series of linear differential equations with constant coefficients; second, the solutions to the linear differential equations are expanded by using modal functions which satisfy the boundary conditions, and the linear differential equations are converted into algebraic equations according to the Galerkin method. The expansion coefficients are obtained by solving the algebraic equations and then the frequency response function is finally determined. The proposed double expansion method can uncouple the effects of the periodic expansion and modal expansion so that the expansion terms are determined respectively. The modal number considered in the second expansion can be reduced remarkably in comparison with the direct expansion method. The proposed double expansion method can be extended and applied to the other structures with periodic distribution parameters for dynamics analysis. Numerical results on the frequency response of the finite-length periodic beam with various parametric wave numbers and wave amplitude ratios are given to illustrate the effective application of the proposed method and the new frequency response characteristics, including the parameter-excited modal resonance, doubling-peak frequency response and remarkable reduction of the maximum frequency response for certain parametric wave number and wave amplitude. The results have the potential application to structural vibration control.

Determination of structure parameters in strong-field tunneling ionization theory of molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao Songfeng; Jin Cheng; College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu 730070

2010-03-15

In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wave function of the molecular orbital from which the electron is removed. The orbital wave functions obtained from standard quantum chemistry packages in general are not good enough in the asymptotic region. Here we construct a one-electron model potential for several linear molecules using density functional theory. We show that the asymptotic wave function can be improved with an iteration method and after one iteration accurate asymptotic wave functions and structure parameters are determined. Withmore » the new parameters we examine the alignment-dependent tunneling ionization probabilities for several molecules and compare with other calculations and with recent measurements, including ionization from inner molecular orbitals.« less

Analysis of Eigenvalue and Eigenfunction of Klein Gordon Equation Using Asymptotic Iteration Method for Separable Non-central Cylindrical Potential

NASA Astrophysics Data System (ADS)

Suparmi, A.; Cari, C.; Lilis Elviyanti, Isnaini

2018-04-01

Analysis of relativistic energy and wave function for zero spin particles using Klein Gordon equation was influenced by separable noncentral cylindrical potential was solved by asymptotic iteration method (AIM). By using cylindrical coordinates, the Klein Gordon equation for the case of symmetry spin was reduced to three one-dimensional Schrodinger like equations that were solvable using variable separation method. The relativistic energy was calculated numerically with Matlab software, and the general unnormalized wave function was expressed in hypergeometric terms.

Dependence of the atomic level Green-Kubo stress correlation function on wavevector and frequency: molecular dynamics results from a model liquid.

PubMed

Levashov, V A

2014-09-28

We report on a further investigation of a new method that can be used to address vibrational dynamics and propagation of stress waves in liquids. The method is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the atomic level stress correlation functions. This decomposition, as was demonstrated previously for a model liquid studied in molecular dynamics simulations, reveals the presence of stress waves propagating over large distances and a structure that resembles the pair density function. In this paper, by performing the Fourier transforms of the atomic level stress correlation functions, we elucidate how the lifetimes of the stress waves and the ranges of their propagation depend on their frequency, wavevector, and temperature. These results relate frequency and wavevector dependence of the generalized viscosity to the character of propagation of the shear stress waves. In particular, the results suggest that an increase in the value of the frequency dependent viscosity at low frequencies with decrease of temperature is related to the increase in the ranges of propagation of the stress waves of the corresponding low frequencies. We found that the ranges of propagation of the shear stress waves of frequencies less than half of the Einstein frequency extend well beyond the nearest neighbor shell even above the melting temperature. The results also show that the crossover from quasilocalized to propagating behavior occurs at frequencies usually associated with the Boson peak.

Estimation of the four-wave mixing noise probability-density function by the multicanonical Monte Carlo method.

PubMed

Neokosmidis, Ioannis; Kamalakis, Thomas; Chipouras, Aristides; Sphicopoulos, Thomas

2005-01-01

The performance of high-powered wavelength-division multiplexed (WDM) optical networks can be severely degraded by four-wave-mixing- (FWM-) induced distortion. The multicanonical Monte Carlo method (MCMC) is used to calculate the probability-density function (PDF) of the decision variable of a receiver, limited by FWM noise. Compared with the conventional Monte Carlo method previously used to estimate this PDF, the MCMC method is much faster and can accurately estimate smaller error probabilities. The method takes into account the correlation between the components of the FWM noise, unlike the Gaussian model, which is shown not to provide accurate results.

9Be scattering with microscopic wave functions and the continuum-discretized coupled-channel method

NASA Astrophysics Data System (ADS)

Descouvemont, P.; Itagaki, N.

2018-01-01

We use microscopic 9Be wave functions defined in a α +α +n multicluster model to compute 9Be+target scattering cross sections. The parameter sets describing 9Be are generated in the spirit of the stochastic variational method, and the optimal solution is obtained by superposing Slater determinants and by diagonalizing the Hamiltonian. The 9Be three-body continuum is approximated by square-integral wave functions. The 9Be microscopic wave functions are then used in a continuum-discretized coupled-channel (CDCC) calculation of 9Be+208Pb and of 9Be+27Al elastic scattering. Without any parameter fitting, we obtain a fair agreement with experiment. For a heavy target, the influence of 9Be breakup is important, while it is weaker for light targets. This result confirms previous nonmicroscopic CDCC calculations. One of the main advantages of the microscopic CDCC is that it is based on nucleon-target interactions only; there is no adjustable parameter. The present work represents a first step towards more ambitious calculations involving heavier Be isotopes.

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

NASA Astrophysics Data System (ADS)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

Shear Elasticity and Shear Viscosity Imaging in Soft Tissue

NASA Astrophysics Data System (ADS)

Yang, Yiqun

In this thesis, a new approach is introduced that provides estimates of shear elasticity and shear viscosity using time-domain measurements of shear waves in viscoelastic media. Simulations of shear wave particle displacements induced by an acoustic radiation force are accelerated significantly by a GPU. The acoustic radiation force is first calculated using the fast near field method (FNM) and the angular spectrum approach (ASA). The shear waves induced by the acoustic radiation force are then simulated in elastic and viscoelastic media using Green's functions. A parallel algorithm is developed to perform these calculations on a GPU, where the shear wave particle displacements at different observation points are calculated in parallel. The resulting speed increase enables rapid evaluation of shear waves at discrete points, in 2D planes, and for push beams with different spatial samplings and for different values of the f-number (f/#). The results of these simulations show that push beams with smaller f/# require a higher spatial sampling rate. The significant amount of acceleration achieved by this approach suggests that shear wave simulations with the Green's function approach are ideally suited for high-performance GPUs. Shear wave elasticity imaging determines the mechanical parameters of soft tissue by analyzing measured shear waves induced by an acoustic radiation force. To estimate the shear elasticity value, the widely used time-of-flight method calculates the correlation between shear wave particle velocities at adjacent lateral observation points. Although this method provides accurate estimates of the shear elasticity in purely elastic media, our experience suggests that the time-of-flight (TOF) method consistently overestimates the shear elasticity values in viscoelastic media because the combined effects of diffraction, attenuation, and dispersion are not considered. To address this problem, we have developed an approach that directly accounts for all of these effects when estimating the shear elasticity. This new approach simulates shear wave particle velocities using a Green's function-based approach for the Voigt model, where the shear elasticity and viscosity values are estimated using an optimization-based approach that compares measured shear wave particle velocities with simulated shear wave particle velocities in the time-domain. The results are evaluated on a point-by-point basis to generate images. There is good agreement between the simulated and measured shear wave particle velocities, where the new approach yields much better images of the shear elasticity and shear viscosity than the TOF method. The new estimation approach is accelerated with an approximate viscoelastic Green's function model that is evaluated with shear wave data obtained from in vivo human livers. Instead of calculating shear waves with combinations of different shear elasticities and shear viscosities, shear waves are calculated with different shear elasticities on the GPU and then convolved with a viscous loss model, which accelerates the calculation dramatically. The shear elasticity and shear viscosity values are then estimated using an optimization-based approach by minimizing the difference between measured and simulated shear wave particle velocities. Shear elasticity and shear viscosity images are generated at every spatial point in a two-dimensional (2D) field-of-view (FOV). The new approach is applied to measured shear wave data obtained from in vivo human livers, and the results show that this new approach successfully generates shear elasticity and shear viscosity images from this data. The results also indicate that the shear elasticity values estimated with this approach are significantly smaller than the values estimated with the conventional TOF method and that the new approach demonstrates more consistent values for these estimates compared with the TOF method. This experience suggests that the new method is an effective approach for estimating the shear elasticity and the shear viscosity in liver and in other soft tissue.

True amplitude wave equation migration arising from true amplitude one-way wave equations

NASA Astrophysics Data System (ADS)

Zhang, Yu; Zhang, Guanquan; Bleistein, Norman

2003-10-01

One-way wave operators are powerful tools for use in forward modelling and inversion. Their implementation, however, involves introduction of the square root of an operator as a pseudo-differential operator. Furthermore, a simple factoring of the wave operator produces one-way wave equations that yield the same travel times as the full wave equation, but do not yield accurate amplitudes except for homogeneous media and for almost all points in heterogeneous media. Here, we present augmented one-way wave equations. We show that these equations yield solutions for which the leading order asymptotic amplitude as well as the travel time satisfy the same differential equations as the corresponding functions for the full wave equation. Exact representations of the square-root operator appearing in these differential equations are elusive, except in cases in which the heterogeneity of the medium is independent of the transverse spatial variables. Here, we address the fully heterogeneous case. Singling out depth as the preferred direction of propagation, we introduce a representation of the square-root operator as an integral in which a rational function of the transverse Laplacian appears in the integrand. This allows us to carry out explicit asymptotic analysis of the resulting one-way wave equations. To do this, we introduce an auxiliary function that satisfies a lower dimensional wave equation in transverse spatial variables only. We prove that ray theory for these one-way wave equations leads to one-way eikonal equations and the correct leading order transport equation for the full wave equation. We then introduce appropriate boundary conditions at z = 0 to generate waves at depth whose quotient leads to a reflector map and an estimate of the ray theoretical reflection coefficient on the reflector. Thus, these true amplitude one-way wave equations lead to a 'true amplitude wave equation migration' (WEM) method. In fact, we prove that applying the WEM imaging condition to these newly defined wavefields in heterogeneous media leads to the Kirchhoff inversion formula for common-shot data when the one-way wavefields are replaced by their ray theoretic approximations. This extension enhances the original WEM method. The objective of that technique was a reflector map, only. The underlying theory did not address amplitude issues. Computer output obtained using numerically generated data confirms the accuracy of this inversion method. However, there are practical limitations. The observed data must be a solution of the wave equation. Therefore, the data over the entire survey area must be collected from a single common-shot experiment. Multi-experiment data, such as common-offset data, cannot be used with this method as currently formulated. Research on extending the method is ongoing at this time.

Numerical evaluation of longitudinal motions of Wigley hulls advancing in waves by using Bessho form translating-pulsating source Green'S function

NASA Astrophysics Data System (ADS)

Xiao, Wenbin; Dong, Wencai

2016-06-01

In the framework of 3D potential flow theory, Bessho form translating-pulsating source Green's function in frequency domain is chosen as the integral kernel in this study and hybrid source-and-dipole distribution model of the boundary element method is applied to directly solve the velocity potential for advancing ship in regular waves. Numerical characteristics of the Green function show that the contribution of local-flow components to velocity potential is concentrated at the nearby source point area and the wave component dominates the magnitude of velocity potential in the far field. Two kinds of mathematical models, with or without local-flow components taken into account, are adopted to numerically calculate the longitudinal motions of Wigley hulls, which demonstrates the applicability of translating-pulsating source Green's function method for various ship forms. In addition, the mesh analysis of discrete surface is carried out from the perspective of ship-form characteristics. The study shows that the longitudinal motion results by the simplified model are somewhat greater than the experimental data in the resonant zone, and the model can be used as an effective tool to predict ship seakeeping properties. However, translating-pulsating source Green function method is only appropriate for the qualitative analysis of motion response in waves if the ship geometrical shape fails to satisfy the slender-body assumption.

The exact solutions and approximate analytic solutions of the (2 + 1)-dimensional KP equation based on symmetry method.

PubMed

Gai, Litao; Bilige, Sudao; Jie, Yingmo

2016-01-01

In this paper, we successfully obtained the exact solutions and the approximate analytic solutions of the (2 + 1)-dimensional KP equation based on the Lie symmetry, the extended tanh method and the homotopy perturbation method. In first part, we obtained the symmetries of the (2 + 1)-dimensional KP equation based on the Wu-differential characteristic set algorithm and reduced it. In the second part, we constructed the abundant exact travelling wave solutions by using the extended tanh method. These solutions are expressed by the hyperbolic functions, the trigonometric functions and the rational functions respectively. It should be noted that when the parameters are taken as special values, some solitary wave solutions are derived from the hyperbolic function solutions. Finally, we apply the homotopy perturbation method to obtain the approximate analytic solutions based on four kinds of initial conditions.

Exact traveling wave solutions of fractional order Boussinesq-like equations by applying Exp-function method

NASA Astrophysics Data System (ADS)

Rahmatullah; Ellahi, Rahmat; Mohyud-Din, Syed Tauseef; Khan, Umar

2018-03-01

We have computed new exact traveling wave solutions, including complex solutions of fractional order Boussinesq-Like equations, occurring in physical sciences and engineering, by applying Exp-function method. The method is blended with fractional complex transformation and modified Riemann-Liouville fractional order operator. Our obtained solutions are verified by substituting back into their corresponding equations. To the best of our knowledge, no other technique has been reported to cope with the said fractional order nonlinear problems combined with variety of exact solutions. Graphically, fractional order solution curves are shown to be strongly related to each other and most importantly, tend to fixate on their integer order solution curve. Our solutions comprise high frequencies and very small amplitude of the wave responses.

Study of Rayleigh-Love coupling from Spatial Gradient Observation

NASA Astrophysics Data System (ADS)

Lin, C. J.; Hosseini, K.; Donner, S.; Vernon, F.; Wassermann, J. M.; Igel, H.

2017-12-01

We present a new method to study Rayleigh-Love coupling. Instead of using seismograms solely, where ground motion is recorded as function of time, we incorporate with rotation and strain, also called spatial gradient where ground is represented as function of distance. Seismic rotation and strain are intrinsic different observable wavefield so are helpful to indentify wave type and wave propagation. A Mw 7.5 earthquake on 29 March 2015 occurred in Kokopo, Papua New Guinea recorded by a dense seismic array at PFO, California are used to obtaint seismic spatial gradient. We firstly estimate time series of azimuthal direction and phase velocity of SH wave and Rayleigh wave by analyzing collocated seismograms and rotations. This result also compares with frequency wavenumber methods using a nearby ANZA seismic array. We find the direction of Rayleigh wave fits well with great-circle back azimuth during wave propagation, while the direction of Love wave deviates from that, especially when main energy of Rayleigh wave arrives. From the analysis of cross-correlation between areal strain and vertical rotation, it reveals that high coherence, either positive or negative, happens at the same time when Love wave deparate from great-circle path. We also find the observed azimuth of Love wave and polarized particle motion of Rayleigh wave fits well with the fast direction of Rayleigh wave, for the period of 50 secs. We conclude the cause of deviated azimuth of Love wave is due to Rayleigh-Love coupling, as surface wave propagates through the area with anisotropic structure.

The effects of core-reflected waves on finite fault inversions with teleseismic body wave data

NASA Astrophysics Data System (ADS)

Qian, Yunyi; Ni, Sidao; Wei, Shengji; Almeida, Rafael; Zhang, Han

2017-11-01

Teleseismic body waves are essential for imaging rupture processes of large earthquakes. Earthquake source parameters are usually characterized by waveform analyses such as finite fault inversions using only turning (direct) P and SH waves without considering the reflected phases from the core-mantle boundary (CMB). However, core-reflected waves such as ScS usually have amplitudes comparable to direct S waves due to the total reflection from the CMB and might interfere with the S waves used for inversion, especially at large epicentral distances for long duration earthquakes. In order to understand how core-reflected waves affect teleseismic body wave inversion results, we develop a procedure named Multitel3 to compute Green's functions that contain turning waves (direct P, pP, sP, direct S, sS and reverberations in the crust) and core-reflected waves (PcP, pPcP, sPcP, ScS, sScS and associated reflected phases from the CMB). This ray-based method can efficiently generate synthetic seismograms for turning and core-reflected waves independently, with the flexibility to take into account the 3-D Earth structure effect on the timing between these phases. The performance of this approach is assessed through a series of numerical inversion tests on synthetic waveforms of the 2008 Mw7.9 Wenchuan earthquake and the 2015 Mw7.8 Nepal earthquake. We also compare this improved method with the turning-wave only inversions and explore the stability of the new procedure when there are uncertainties in a priori information (such as fault geometry and epicentre location) or arrival time of core-reflected phases. Finally, a finite fault inversion of the 2005 Mw8.7 Nias-Simeulue earthquake is carried out using the improved Green's functions. Using enhanced Green's functions yields better inversion results as expected. While the finite source inversion with conventional P and SH waves is able to recover large-scale characteristics of the earthquake source, by adding PcP and ScS phases, the inverted slip model and moment rate function better match previous results incorporating field observations, geodetic and seismic data.

An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

PubMed

Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

2017-10-30

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Topology optimized design of functionally graded piezoelectric ultrasonic transducers

NASA Astrophysics Data System (ADS)

Rubio, Wilfredo Montealegre; Buiochi, Flávio; Adamowski, Julio Cezar; Silva, Emílio C. N.

2010-01-01

This work presents a new approach to systematically design piezoelectric ultrasonic transducers based on Topology Optimization Method (TOM) and Functionally Graded Material (FGM) concepts. The main goal is to find the optimal material distribution of Functionally Graded Piezoelectric Ultrasonic Transducers, to achieve the following requirements: (i) the transducer must be designed to have a multi-modal or uni-modal frequency response, which defines the kind of generated acoustic wave, either short pulse or continuous wave, respectively; (ii) the transducer is required to oscillate in a thickness extensional mode or piston-like mode, aiming at acoustic wave generation applications. Two kinds of piezoelectric materials are mixed for producing the FGM transducer. Material type 1 represents a PZT-5A piezoelectric ceramic and material type 2 represents a PZT-5H piezoelectric ceramic. To illustrate the proposed method, two Functionally Graded Piezoelectric Ultrasonic Transducers are designed. The TOM has shown to be a useful tool for designing Functionally Graded Piezoelectric Ultrasonic Transducers with uni-modal or multi-modal dynamic behavior.

Modelling Of Anticipated Damage Ratio On Breakwaters Using Fuzzy Logic

NASA Astrophysics Data System (ADS)

Mercan, D. E.; Yagci, O.; Kabdasli, S.

2003-04-01

In breakwater design the determination of armour unit weight is especially important in terms of the structure's life. In a typical experimental breakwater stability study, different wave series composed of different wave heights; wave period and wave steepness characteristics are applied in order to investigate performance the structure. Using a classical approach, a regression equation is generated for damage ratio as a function of characteristic wave height. The parameters wave period and wave steepness are not considered. In this study, differing from the classical approach using a fuzzy logic, a relationship between damage ratio as a function of mean wave period (T_m), wave steepness (H_s/L_m) and significant wave height (H_s) was further generated. The system's inputs were mean wave period (T_m), wave steepness (H_s/L_m) and significant wave height (H_s). For fuzzification all input variables were divided into three fuzzy subsets, their membership functions were defined using method developed by Mandani (Mandani, 1974) and the rules were written. While for defuzzification the centroid method was used. In order to calibrate and test the generated models an experimental study was conducted. The experiments were performed in a wave flume (24 m long, 1.0 m wide and 1.0 m high) using 20 different irregular wave series (P-M spectrum). Throughout the study, the water depth was 0.6 m and the breakwater cross-sectional slope was 1V/2H. In the armour layer, a type of artificial armour unit known as antifer cubes were used. The results of the established fuzzy logic model and regression equation model was compared with experimental data and it was determined that the established fuzzy logic model gave a more accurate prediction of the damage ratio on this type of breakwater. References Mandani, E.H., "Application of Fuzzy Algorithms for Control of Simple Dynamic Plant", Proc. IEE, vol. 121, no. 12, December 1974.

Exact soliton of (2 + 1)-dimensional fractional Schrödinger equation

NASA Astrophysics Data System (ADS)

Rizvi, S. T. R.; Ali, K.; Bashir, S.; Younis, M.; Ashraf, R.; Ahmad, M. O.

2017-07-01

The nonlinear fractional Schrödinger equation is the basic equation of fractional quantum mechanics introduced by Nick Laskin in 2002. We apply three tools to solve this mathematical-physical model. First, we find the solitary wave solutions including the trigonometric traveling wave solutions, bell and kink shape solitons using the F-expansion and Improve F-expansion method. We also obtain the soliton solution, singular soliton solutions, rational function solution and elliptic integral function solutions, with the help of the extended trial equation method.

Analytical solution of Schrödinger equation in minimal length formalism for trigonometric potential using hypergeometry method

NASA Astrophysics Data System (ADS)

Nurhidayati, I.; Suparmi, A.; Cari, C.

2018-03-01

The Schrödinger equation has been extended by applying the minimal length formalism for trigonometric potential. The wave function and energy spectra were used to describe the behavior of subatomic particle. The wave function and energy spectra were obtained by using hypergeometry method. The result showed that the energy increased by the increasing both of minimal length parameter and the potential parameter. The energy were calculated numerically using MatLab.

The Atmospheric Mutual Coherence Function From the First and Second Rytov Approximations and Its Comparison to That of Strong Fluctuation Theory

NASA Technical Reports Server (NTRS)

Manning, Robert M.

2011-01-01

An expression for the mutual coherence function (MCF) of an electromagnetic beam wave propagating through atmospheric turbulence is derived within the confines of the Rytov approximation. It is shown that both the first and second Rytov approximations are required. The Rytov MCF is then compared to that which issues from the parabolic equation method of strong fluctuation theory. The agreement is found to be quite good in the weak fluctuation case. However, an instability is observed for the special case of beam wave intensities. The source of the instabilities is identified to be the characteristic way beam wave amplitudes are treated within the Rytov method.

Travelling wave solutions and conservation laws for the Korteweg-de Vries-Bejamin-Bona-Mahony equation

NASA Astrophysics Data System (ADS)

Simbanefayi, Innocent; Khalique, Chaudry Masood

2018-03-01

In this work we study the Korteweg-de Vries-Benjamin-Bona-Mahony (KdV-BBM) equation, which describes the two-way propagation of waves. Using Lie symmetry method together with Jacobi elliptic function expansion and Kudryashov methods we construct its travelling wave solutions. Also, we derive conservation laws of the KdV-BBM equation using the variational derivative approach. In this method, we begin by computing second-order multipliers for the KdV-BBM equation followed by a derivation of the respective conservation laws for each multiplier.

On the exact solutions of high order wave equations of KdV type (I)

NASA Astrophysics Data System (ADS)

Bulut, Hasan; Pandir, Yusuf; Baskonus, Haci Mehmet

2014-12-01

In this paper, by means of a proper transformation and symbolic computation, we study high order wave equations of KdV type (I). We obtained classification of exact solutions that contain soliton, rational, trigonometric and elliptic function solutions by using the extended trial equation method. As a result, the motivation of this paper is to utilize the extended trial equation method to explore new solutions of high order wave equation of KdV type (I). This method is confirmed by applying it to this kind of selected nonlinear equations.

Traveling wave solutions of the Boussinesq equation via the new approach of generalized (G'/G)-expansion method.

PubMed

Alam, Md Nur; Akbar, M Ali; Roshid, Harun-Or-

2014-01-01

Exact solutions of nonlinear evolution equations (NLEEs) play a vital role to reveal the internal mechanism of complex physical phenomena. In this work, the exact traveling wave solutions of the Boussinesq equation is studied by using the new generalized (G'/G)-expansion method. Abundant traveling wave solutions with arbitrary parameters are successfully obtained by this method and the wave solutions are expressed in terms of the hyperbolic, trigonometric, and rational functions. It is shown that the new approach of generalized (G'/G)-expansion method is a powerful and concise mathematical tool for solving nonlinear partial differential equations in mathematical physics and engineering. 05.45.Yv, 02.30.Jr, 02.30.Ik.

GPU-based Green's function simulations of shear waves generated by an applied acoustic radiation force in elastic and viscoelastic models.

PubMed

Yang, Yiqun; Urban, Matthew W; McGough, Robert J

2018-05-15

Shear wave calculations induced by an acoustic radiation force are very time-consuming on desktop computers, and high-performance graphics processing units (GPUs) achieve dramatic reductions in the computation time for these simulations. The acoustic radiation force is calculated using the fast near field method and the angular spectrum approach, and then the shear waves are calculated in parallel with Green's functions on a GPU. This combination enables rapid evaluation of shear waves for push beams with different spatial samplings and for apertures with different f/#. Relative to shear wave simulations that evaluate the same algorithm on an Intel i7 desktop computer, a high performance nVidia GPU reduces the time required for these calculations by a factor of 45 and 700 when applied to elastic and viscoelastic shear wave simulation models, respectively. These GPU-accelerated simulations also compared to measurements in different viscoelastic phantoms, and the results are similar. For parametric evaluations and for comparisons with measured shear wave data, shear wave simulations with the Green's function approach are ideally suited for high-performance GPUs.

Love waves in functionally graded piezoelectric materials by stiffness matrix method.

PubMed

Ben Salah, Issam; Wali, Yassine; Ben Ghozlen, Mohamed Hédi

2011-04-01

A numerical matrix method relative to the propagation of ultrasonic guided waves in functionally graded piezoelectric heterostructure is given in order to make a comparative study with the respective performances of analytical methods proposed in literature. The preliminary obtained results show a good agreement, however numerical approach has the advantage of conceptual simplicity and flexibility brought about by the stiffness matrix method. The propagation behaviour of Love waves in a functionally graded piezoelectric material (FGPM) is investigated in this article. It involves a thin FGPM layer bonded perfectly to an elastic substrate. The inhomogeneous FGPM heterostructure has been stratified along the depth direction, hence each state can be considered as homogeneous and the ordinary differential equation method is applied. The obtained solutions are used to study the effect of an exponential gradient applied to physical properties. Such numerical approach allows applying different gradient variation for mechanical and electrical properties. For this case, the obtained results reveal opposite effects. The dispersive curves and phase velocities of the Love wave propagation in the layered piezoelectric film are obtained for electrical open and short cases on the free surface, respectively. The effect of gradient coefficients on coupled electromechanical factor, on the stress fields, the electrical potential and the mechanical displacement are discussed, respectively. Illustration is achieved on the well known heterostructure PZT-5H/SiO(2), the obtained results are especially useful in the design of high-performance acoustic surface devices and accurately prediction of the Love wave propagation behaviour. Copyright © 2010 Elsevier B.V. All rights reserved.

A three-microphone acoustic reflection technique using transmitted acoustic waves in the airway.

PubMed

Fujimoto, Yuki; Huang, Jyongsu; Fukunaga, Toshiharu; Kato, Ryo; Higashino, Mari; Shinomiya, Shohei; Kitadate, Shoko; Takahara, Yutaka; Yamaya, Atsuyo; Saito, Masatoshi; Kobayashi, Makoto; Kojima, Koji; Oikawa, Taku; Nakagawa, Ken; Tsuchihara, Katsuma; Iguchi, Masaharu; Takahashi, Masakatsu; Mizuno, Shiro; Osanai, Kazuhiro; Toga, Hirohisa

2013-10-15

The acoustic reflection technique noninvasively measures airway cross-sectional area vs. distance functions and uses a wave tube with a constant cross-sectional area to separate incidental and reflected waves introduced into the mouth or nostril. The accuracy of estimated cross-sectional areas gets worse in the deeper distances due to the nature of marching algorithms, i.e., errors of the estimated areas in the closer distances accumulate to those in the further distances. Here we present a new technique of acoustic reflection from measuring transmitted acoustic waves in the airway with three microphones and without employing a wave tube. Using miniaturized microphones mounted on a catheter, we estimated reflection coefficients among the microphones and separated incidental and reflected waves. A model study showed that the estimated cross-sectional area vs. distance function was coincident with the conventional two-microphone method, and it did not change with altered cross-sectional areas at the microphone position, although the estimated cross-sectional areas are relative values to that at the microphone position. The pharyngeal cross-sectional areas including retropalatal and retroglossal regions and the closing site during sleep was visualized in patients with obstructive sleep apnea. The method can be applicable to larger or smaller bronchi to evaluate the airspace and function in these localized airways.

Infinite Multiplets

DOE R&D Accomplishments Database

Nambu, Y.

1967-01-01

The main ingredients of the method of infinite multiplets consist of: 1) the use of wave functions with an infinite number of components for describing an infinite tower of discrete states of an isolated system (such as an atom, a nucleus, or a hadron), 2) the use of group theory, instead of dynamical considerations, in determining the properties of the wave functions.

On optimizing the treatment of exchange perturbations

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Chipman, D. M.

1972-01-01

A method using the zeroth plus first order wave functions, obtained by optimizing the basic equation used in exchange perturbation treatments, is utilized in an attempt to determine the exact energy and wave function in the exchange process. Attempts to determine the first order perturbation solution by optimizing the sum of the first and second order energies were unsuccessful.

The spectral sensitivity of the human short-wavelength sensitive cones derived from thresholds and color matches.

PubMed

Stockman, A; Sharpe, L T; Fach, C

1999-08-01

We used two methods to estimate short-wave (S) cone spectral sensitivity. Firstly, we measured S-cone thresholds centrally and peripherally in five trichromats, and in three blue-cone monochromats, who lack functioning middle-wave (M) and long-wave (L) cones. Secondly, we analyzed standard color-matching data. Both methods yielded equivalent results, on the basis of which we propose new S-cone spectral sensitivity functions. At short and middle-wavelengths, our measurements are consistent with the color matching data of Stiles and Burch (1955, Optica Acta, 2, 168-181; 1959, Optica Acta, 6, 1-26), and other psychophysically measured functions, such as pi 3 (Stiles, 1953, Coloquio sobre problemas opticos de la vision, 1, 65-103). At longer wavelengths, S-cone sensitivity has previously been over-estimated.

Characteristics of solitary waves, quasiperiodic solutions, homoclinic breather solutions and rogue waves in the generalized variable-coefficient forced Kadomtsev-Petviashvili equation

NASA Astrophysics Data System (ADS)

Yan, Xue-Wei; Tian, Shou-Fu; Dong, Min-Jie; Zou, Li

2017-12-01

In this paper, the generalized variable-coefficient forced Kadomtsev-Petviashvili (gvcfKP) equation is investigated, which can be used to characterize the water waves of long wavelength relating to nonlinear restoring forces. Using a dependent variable transformation and combining the Bell’s polynomials, we accurately derive the bilinear expression for the gvcfKP equation. By virtue of bilinear expression, its solitary waves are computed in a very direct method. By using the Riemann theta function, we derive the quasiperiodic solutions for the equation under some limitation factors. Besides, an effective way can be used to calculate its homoclinic breather waves and rogue waves, respectively, by using an extended homoclinic test function. We hope that our results can help enrich the dynamical behavior of the nonlinear wave equations with variable-coefficient.

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

Epicenter Location of Regional Seismic Events Using Love Wave and Rayleigh Wave Ambient Seismic Noise Green's Functions

NASA Astrophysics Data System (ADS)

Levshin, A. L.; Barmin, M. P.; Moschetti, M. P.; Mendoza, C.; Ritzwoller, M. H.

2011-12-01

We describe a novel method to locate regional seismic events based on exploiting Empirical Green's Functions (EGF) that are produced from ambient seismic noise. Elastic EGFs between pairs of seismic stations are determined by cross-correlating long time-series of ambient noise recorded at the two stations. The EGFs principally contain Rayleigh waves on the vertical-vertical cross-correlations and Love waves on the transverse-transverse cross-correlations. Earlier work (Barmin et al., "Epicentral location based on Rayleigh wave empirical Green's functions from ambient seismic noise", Geophys. J. Int., 2011) showed that group time delays observed on Rayleigh wave EGFs can be exploited to locate to within about 1 km moderate sized earthquakes using USArray Transportable Array (TA) stations. The principal advantage of the method is that the ambient noise EGFs are affected by lateral variations in structure similarly to the earthquake signals, so the location is largely unbiased by 3-D structure. However, locations based on Rayleigh waves alone may be biased by more than 1 km if the earthquake depth is unknown but lies between 2 km and 7 km. This presentation is motivated by the fact that group time delays for Love waves are much less affected by earthquake depth than Rayleigh waves; thus exploitation of Love wave EGFs may reduce location bias caused by uncertainty in event depth. The advantage of Love waves to locate seismic events, however, is mitigated by the fact that Love wave EGFs have a smaller SNR than Rayleigh waves. Here, we test the use of Love and Rayleigh wave EGFs between 5- and 15-sec period to locate seismic events based on the USArray TA in the western US. We focus on locating aftershocks of the 2008 M 6.0 Wells earthquake, mining blasts in Wyoming and Montana, and small earthquakes near Norman, OK and Dallas, TX, some of which may be triggered by hydrofracking or injection wells.

Response functions of free mass gravitational wave antennas

NASA Technical Reports Server (NTRS)

Estabrook, F. B.

1985-01-01

The work of Gursel, Linsay, Spero, Saulson, Whitcomb and Weiss (1984) on the response of a free-mass interferometric antenna is extended. Starting from first principles, the earlier work derived the response of a 2-arm gravitational wave antenna to plane polarized gravitational waves. Equivalent formulas (generalized slightly to allow for arbitrary elliptical polarization) are obtained by a simple differencing of the '3-pulse' Doppler response functions of two 1-arm antennas. A '4-pulse' response function is found, with quite complicated angular dependences for arbitrary incident polarization. The differencing method can as readily be used to write exact response functions ('3n+1 pulse') for antennas having multiple passes or more arms.

Wave-filter-based approach for generation of a quiet space in a rectangular cavity

NASA Astrophysics Data System (ADS)

Iwamoto, Hiroyuki; Tanaka, Nobuo; Sanada, Akira

2018-02-01

This paper is concerned with the generation of a quiet space in a rectangular cavity using active wave control methodology. It is the purpose of this paper to present the wave filtering method for a rectangular cavity using multiple microphones and its application to an adaptive feedforward control system. Firstly, the transfer matrix method is introduced for describing the wave dynamics of the sound field, and then feedforward control laws for eliminating transmitted waves is derived. Furthermore, some numerical simulations are conducted that show the best possible result of active wave control. This is followed by the derivation of the wave filtering equations that indicates the structure of the wave filter. It is clarified that the wave filter consists of three portions; modal group filter, rearrangement filter and wave decomposition filter. Next, from a numerical point of view, the accuracy of the wave decomposition filter which is expressed as a function of frequency is investigated using condition numbers. Finally, an experiment on the adaptive feedforward control system using the wave filter is carried out, demonstrating that a quiet space is generated in the target space by the proposed method.

Spatio-Temporal Evolutions of Non-Orthogonal Equatorial Wave Modes Derived from Observations

NASA Astrophysics Data System (ADS)

Barton, C.; Cai, M.

2015-12-01

Equatorial waves have been studied extensively due to their importance to the tropical climate and weather systems. Historically, their activity is diagnosed mainly in the wavenumber-frequency domain. Recently, many studies have projected observational data onto parabolic cylinder functions (PCF), which represent the meridional structure of individual wave modes, to attain time-dependent spatial wave structures. In this study, we propose a methodology that seeks to identify individual wave modes in instantaneous fields of observations by determining their projections on PCF modes according to the equatorial wave theory. The new method has the benefit of yielding a closed system with a unique solution for all waves' spatial structures, including IG waves, for a given instantaneous observed field. We have applied our method to the ERA-Interim reanalysis dataset in the tropical stratosphere where the wave-mean flow interaction mechanism for the quasi-biennial oscillation (QBO) is well-understood. We have confirmed the continuous evolution of the selection mechanism for equatorial waves in the stratosphere from observations as predicted by the theory for the QBO. This also validates the proposed method for decomposition of observed tropical wave fields into non-orthogonal equatorial wave modes.

A diffusion approximation for ocean wave scatterings by randomly distributed ice floes

NASA Astrophysics Data System (ADS)

Zhao, Xin; Shen, Hayley

2016-11-01

This study presents a continuum approach using a diffusion approximation method to solve the scattering of ocean waves by randomly distributed ice floes. In order to model both strong and weak scattering, the proposed method decomposes the wave action density function into two parts: the transmitted part and the scattered part. For a given wave direction, the transmitted part of the wave action density is defined as the part of wave action density in the same direction before the scattering; and the scattered part is a first order Fourier series approximation for the directional spreading caused by scattering. An additional approximation is also adopted for simplification, in which the net directional redistribution of wave action by a single scatterer is assumed to be the reflected wave action of a normally incident wave into a semi-infinite ice cover. Other required input includes the mean shear modulus, diameter and thickness of ice floes, and the ice concentration. The directional spreading of wave energy from the diffusion approximation is found to be in reasonable agreement with the previous solution using the Boltzmann equation. The diffusion model provides an alternative method to implement wave scattering into an operational wave model.

Solving three-body-breakup problems with outgoing-flux asymptotic conditions

NASA Astrophysics Data System (ADS)

Randazzo, J. M.; Buezas, F.; Frapiccini, A. L.; Colavecchia, F. D.; Gasaneo, G.

2011-11-01

An analytically solvable three-body collision system (s wave) model is used to test two different theoretical methods. The first one is a configuration interaction expansion of the scattering wave function using a basis set of Generalized Sturmian Functions (GSF) with purely outgoing flux (CISF), introduced recently in A. L. Frapicinni, J. M. Randazzo, G. Gasaneo, and F. D. Colavecchia [J. Phys. B: At. Mol. Opt. Phys.JPAPEH0953-407510.1088/0953-4075/43/10/101001 43, 101001 (2010)]. The second one is a finite element method (FEM) calculation performed with a commercial code. Both methods are employed to analyze different ways of modeling the asymptotic behavior of the wave function in finite computational domains. The asymptotes can be simulated very accurately by choosing hyperspherical or rectangular contours with the FEM software. In contrast, the CISF method can be defined both in an infinite domain or within a confined region in space. We found that the hyperspherical (rectangular) FEM calculation and the infinite domain (confined) CISF evaluation are equivalent. Finally, we apply these models to the Temkin-Poet approach of hydrogen ionization.

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zech, Alexander; Wesolowski, Tomasz A.; Aquilante, Francesco

2015-10-28

Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles — embedded wave functions are only auxiliary objects used to obtain stationary densities — working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematicalmore » structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities.« less

Exact density functional and wave function embedding schemes based on orbital localization

NASA Astrophysics Data System (ADS)

Hégely, Bence; Nagy, Péter R.; Ferenczy, György G.; Kállay, Mihály

2016-08-01

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

A contrast source method for nonlinear acoustic wave fields in media with spatially inhomogeneous attenuation.

PubMed

Demi, L; van Dongen, K W A; Verweij, M D

2011-03-01

Experimental data reveals that attenuation is an important phenomenon in medical ultrasound. Attenuation is particularly important for medical applications based on nonlinear acoustics, since higher harmonics experience higher attenuation than the fundamental. Here, a method is presented to accurately solve the wave equation for nonlinear acoustic media with spatially inhomogeneous attenuation. Losses are modeled by a spatially dependent compliance relaxation function, which is included in the Westervelt equation. Introduction of absorption in the form of a causal relaxation function automatically results in the appearance of dispersion. The appearance of inhomogeneities implies the presence of a spatially inhomogeneous contrast source in the presented full-wave method leading to inclusion of forward and backward scattering. The contrast source problem is solved iteratively using a Neumann scheme, similar to the iterative nonlinear contrast source (INCS) method. The presented method is directionally independent and capable of dealing with weakly to moderately nonlinear, large scale, three-dimensional wave fields occurring in diagnostic ultrasound. Convergence of the method has been investigated and results for homogeneous, lossy, linear media show full agreement with the exact results. Moreover, the performance of the method is demonstrated through simulations involving steered and unsteered beams in nonlinear media with spatially homogeneous and inhomogeneous attenuation. © 2011 Acoustical Society of America

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

A Review of the Scattering-Parameter Extraction Method with Clarification of Ambiguity Issues in Relation to Metamaterial Homogenization

NASA Astrophysics Data System (ADS)

Arslanagic, S.; Hansen, T. V.; Mortensen, N. A.; Gregersen, A. H.; Sigmund, O.; Ziolkowski, R. W.; Breinbjerg, O.

2013-04-01

The scattering parameter extraction method of metamaterial homogenization is reviewed to show that the only ambiguity is the one related to the choice of the branch of the complex logarithmic function (or the complex inverse cosine function), whereas it has no ambiguity for the sign of the wave number and intrinsic impedance. While the method indeed yields two signs of the intrinsic impedance, and thus the wave number, the signs are dependent, and moreover, both sign combinations lead to the same permittivity and permeability, and are thus permissible. This observation is in distinct contrast to a number of statements in the literature where the correct sign of the intrinsic impedance and wave number, resulting from the scattering parameter method, is chosen by imposing additional physical requirements such as passivity. The scattering parameter method is reviewed through an investigation of a uniform plane wave normally incident on a planar slab in free-space, and the severity of the branch ambiguity is illustrated through simulations of a known metamaterial realization. Several approaches for proper branch selection are reviewed and their suitability to metamaterial samples is discussed.

Systematic approach to cutoff frequency selection in continuous-wave electron paramagnetic resonance imaging

NASA Astrophysics Data System (ADS)

Hirata, Hiroshi; Itoh, Toshiharu; Hosokawa, Kouichi; Deng, Yuanmu; Susaki, Hitoshi

2005-08-01

This article describes a systematic method for determining the cutoff frequency of the low-pass window function that is used for deconvolution in two-dimensional continuous-wave electron paramagnetic resonance (EPR) imaging. An evaluation function for the criterion used to select the cutoff frequency is proposed, and is the product of the effective width of the point spread function for a localized point signal and the noise amplitude of a resultant EPR image. The present method was applied to EPR imaging for a phantom, and the result of cutoff frequency selection was compared with that based on a previously reported method for the same projection data set. The evaluation function has a global minimum point that gives the appropriate cutoff frequency. Images with reasonably good resolution and noise suppression can be obtained from projections with an automatically selected cutoff frequency based on the present method.

Comparison of variational real-space representations of the kinetic energy operator

NASA Astrophysics Data System (ADS)

Skylaris, Chris-Kriton; Diéguez, Oswaldo; Haynes, Peter D.; Payne, Mike C.

2002-08-01

We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a real-space method that is not variational) and the reciprocal-space plane-wave method which is fully variational. We find that a definition of the finite-difference method [P. Maragakis, J. Soler, and E. Kaxiras, Phys. Rev. B 64, 193101 (2001)] satisfies one of the two properties of variational behavior at the cost of larger errors than the conventional finite-difference method. On the other hand, a technique which represents functions in a number of plane waves which is independent of system size closely follows the plane-wave method and therefore also the criteria for variational behavior. Its application is only limited by the requirement of having functions strictly localized in regions of real space, but this is a characteristic of an increasing number of modern real-space methods, as they are designed to have a computational cost that scales linearly with system size.

A semi-analytical method for near-trapped mode and fictitious frequencies of multiple scattering by an array of elliptical cylinders in water waves

NASA Astrophysics Data System (ADS)

Chen, Jeng-Tzong; Lee, Jia-Wei

2013-09-01

In this paper, we focus on the water wave scattering by an array of four elliptical cylinders. The null-field boundary integral equation method (BIEM) is used in conjunction with degenerate kernels and eigenfunctions expansion. The closed-form fundamental solution is expressed in terms of the degenerate kernel containing the Mathieu and the modified Mathieu functions in the elliptical coordinates. Boundary densities are represented by using the eigenfunction expansion. To avoid using the addition theorem to translate the Mathieu functions, the present approach can solve the water wave problem containing multiple elliptical cylinders in a semi-analytical manner by introducing the adaptive observer system. Regarding water wave problems, the phenomena of numerical instability of fictitious frequencies may appear when the BIEM/boundary element method (BEM) is used. Besides, the near-trapped mode for an array of four identical elliptical cylinders is observed in a special layout. Both physical (near-trapped mode) and mathematical (fictitious frequency) resonances simultaneously appear in the present paper for a water wave problem by an array of four identical elliptical cylinders. Two regularization techniques, the combined Helmholtz interior integral equation formulation (CHIEF) method and the Burton and Miller approach, are adopted to alleviate the numerical resonance due to fictitious frequency.

Assessment of ventricular and left atrial mechanical functions, atrial electromechanical delay and P wave dispersion in patients with scleroderma.

PubMed

Aktoz, Meryem; Yilmaztepe, Mustafa; Tatli, Ersan; Turan, Fatma Nesrin; Umit, Elif G; Altun, Armagan

2011-01-01

The aim of this study was to investigate ventricular functions and left atrial (LA) mechanical functions, atrial electromechanical coupling, and P wave dispersion in scleroderma patients. Twenty-six patients with scleroderma and twenty-four controls were included. Left and right ventricular (LV and RV) functions were evaluated using conventional echocardiography and tissue Doppler imaging (TDI). LA volumes were measured using the biplane area- -length method and LA mechanical function parameters were calculated. Inter-intraatrial electromechanical delays were measured by TDI. P wave dispersion was calculated by 12-lead electrocardiograms. LV myocardial performance indices (MPI) and RV MPI were higher in patients with scleroderma (p = 0.000, p = 0.000, respectively) while LA passive emptying fraction was decreased and LA active emptying fraction was increased (p = 0.051, p = 0.000, respectively). P wave dispersion and inter-intraatrial electromechanical delay were significantly higher in patients with scleroderma (25 [10-60] vs 20 [0-30], p = 0.000, 16.50 [7.28-26.38] vs 9.44 [3.79-15.78] and 11.33 [4.88-16.06] vs 4.00 [0-12.90], p < 0.05, respectively). Interatrial electromechanical delay was negatively correlated with LV E wave, (p = 0.018). LV E wave was demonstrated to be a factor independent of the interatrial electromechanical delay (R² = = 0.270, b = -0.52, p = 0.013). This study showed that in scleroderma patients, global functions of LV, RV and mechanical functions of LA were impaired, intra-interatrial electromechanical delays were prolonged and P wave dispersion was higher. LV E wave was demonstrated to be a factor that is independent of the interatrial electromechanical delay. Reduced LV E wave may also give additional information on the process of risk stratification of atrial fibrillation.

Delta function excitation of waves in the earth's ionosphere

NASA Technical Reports Server (NTRS)

Vidmar, R. J.; Crawford, F. W.; Harker, K. J.

1983-01-01

Excitation of the earth's ionosphere by delta function current sheets is considered, and the temporal and spatial evolution of wave packets is analyzed for a two-component collisional F2 layer. Approximations of an inverse Fourier-Laplace transform via saddle point methods provide plots of typical wave packets. These illustrate cold plasma wave theory and may be used as a diagnostic tool since it is possible to relate specific features, e.g., the frequency of a modulation envelope, to plasma parameters such as the electron cyclotron frequency. It is also possible to deduce the propagation path length and orientation of a remote radio beacon.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics.

PubMed

Greene, Samuel M; Batista, Victor S

2017-09-12

We introduce the "tensor-train split-operator Fourier transform" (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 /S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

Soliton and quasi-periodic wave solutions for b-type Kadomtsev-Petviashvili equation

NASA Astrophysics Data System (ADS)

Singh, Manjit; Gupta, R. K.

2017-11-01

In this paper, truncated Laurent expansion is used to obtain the bilinear equation of a nonlinear evolution equation. As an application of Hirota's method, multisoliton solutions are constructed from the bilinear equation. Extending the application of Hirota's method and employing multidimensional Riemann theta function, one and two-periodic wave solutions are also obtained in a straightforward manner. The asymptotic behavior of one and two-periodic wave solutions under small amplitude limits is presented, and their relations with soliton solutions are also demonstrated.

Acoustic backscattering and radiation force on a rigid elliptical cylinder in plane progressive waves.

PubMed

Mitri, F G

2016-03-01

This work proposes a formal analytical theory using the partial-wave series expansion (PWSE) method in cylindrical coordinates, to calculate the acoustic backscattering form function as well as the radiation force-per-length on an infinitely long elliptical (non-circular) cylinder in plane progressive waves. The major (or minor) semi-axis of the ellipse coincides with the direction of the incident waves. The scattering coefficients for the rigid elliptical cylinder are determined by imposing the Neumann boundary condition for an immovable surface and solving a resulting system of linear equations by matrix inversion. The present method, which utilizes standard cylindrical (Bessel and Hankel) wave functions, presents an advantage over the solution for the scattering that is ordinarily expressed in a basis of elliptical Mathieu functions (which are generally non-orthogonal). Furthermore, an integral equation showing the direct connection of the radiation force function with the square of the scattering form function in the far-field from the scatterer (applicable for plane waves only), is noted and discussed. An important application of this integral equation is the adequate evaluation of the radiation force function from a bistatic measurement (i.e., in the polar plane) of the far-field scattering from any 2D object of arbitrary shape. Numerical predictions are evaluated for the acoustic backscattering form function and the radiation force function, which is the radiation force per unit length, per characteristic energy density, and per unit cross-sectional surface of the ellipse, with particular emphasis on the aspect ratio a/b, where a and b are the semi-axes, as well as the dimensionless size parameter kb, without the restriction to a particular range of frequencies. The results are particularly relevant in acoustic levitation, acousto-fluidics and particle dynamics applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Time Reversal Methods for Structural Health Monitoring of Metallic Structures Using Guided Waves

DTIC Science & Technology

2011-09-01

measure elastic properties of thin isotropic materials and laminated composite plates. Two types of waves propagate a symmetric wave and antisymmetric...compare it to the original signal. In this time reversal procedure wave propagation from point-A to point-B and can be modeled as a convolution ...where * is the convolution operator and transducer transmit and receive transfer function are neglected for simplification. In the frequency

Approximation solution of Schrodinger equation for Q-deformed Rosen-Morse using supersymmetry quantum mechanics (SUSY QM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alemgadmi, Khaled I. K., E-mail: azozkied@yahoo.com; Suparmi; Cari

2015-09-30

The approximate analytical solution of Schrodinger equation for Q-Deformed Rosen-Morse potential was investigated using Supersymmetry Quantum Mechanics (SUSY QM) method. The approximate bound state energy is given in the closed form and the corresponding approximate wave function for arbitrary l-state given for ground state wave function. The first excited state obtained using upper operator and ground state wave function. The special case is given for the ground state in various number of q. The existence of Rosen-Morse potential reduce energy spectra of system. The larger value of q, the smaller energy spectra of system.

Application of magnetoelastic materials in spatiotemporally modulated phononic crystals for nonreciprocal wave propagation

NASA Astrophysics Data System (ADS)

Ansari, M. H.; Attarzadeh, M. A.; Nouh, M.; Karami, M. Amin

2018-01-01

In this paper, a physical platform is proposed to change the properties of phononic crystals in space and time in order to achieve nonreciprocal wave transmission. The utilization of magnetoelastic materials in elastic phononic systems is studied. Material properties of magnetoelastic materials change significantly with an external magnetic field. This property is used to design systems with a desired wave propagation pattern. The properties of the magnetoelastic medium are changed in a traveling wave pattern, which changes in both space and time. A phononic crystal with such a modulation exhibits one-way wave propagation behavior. An extended transfer matrix method (TMM) is developed to model a system with time varying properties. The stop band and the pass band of a reciprocal and a nonreciprocal bar are found using this method. The TMM is used to find the transfer function of a magnetoelastic bar. The obtained results match those obtained via the theoretical Floquet-Bloch approach and numerical simulations. It is shown that the stop band in the transfer function of a system with temporal varying property for the forward wave propagation is different from the same in the backward wave propagation. The proposed configuration enables the physical realization of a class of smart structures that incorporates nonreciprocal wave propagation.

Simplified method for the calculation of irregular waves in the coastal zone

NASA Astrophysics Data System (ADS)

Leont'ev, I. O.

2011-04-01

A method applicable for the estimation of the wave parameters along a set bottom profile is suggested. It takes into account the principal processes having an influence on the waves in the coastal zone: the transformation, refraction, bottom friction, and breaking. The ability to use a constant mean value of the friction coefficient under conditions of sandy shores is implied. The wave breaking is interpreted from the viewpoint of the concept of the limiting wave height at a given depth. The mean and root-mean-square wave heights are determined by the height distribution function, which transforms under the effect of the breaking. The verification of the method on the basis of the natural data shows that the calculation results reproduce the observed variations of the wave heights in a wide range of conditions, including profiles with underwater bars. The deviations from the calculated values mostly do not exceed 25%, and the mean square error is 11%. The method does not require a preliminary setting and can be implemented in the form of a relatively simple calculator accessible even for an inexperienced user.

Short-range density functional correlation within the restricted active space CI method

NASA Astrophysics Data System (ADS)

Casanova, David

2018-03-01

In the present work, I introduce a hybrid wave function-density functional theory electronic structure method based on the range separation of the electron-electron Coulomb operator in order to recover dynamic electron correlations missed in the restricted active space configuration interaction (RASCI) methodology. The working equations and the computational algorithm for the implementation of the new approach, i.e., RAS-srDFT, are presented, and the method is tested in the calculation of excitation energies of organic molecules. The good performance of the RASCI wave function in combination with different short-range exchange-correlation functionals in the computation of relative energies represents a quantitative improvement with respect to the RASCI results and paves the path for the development of RAS-srDFT as a promising scheme in the computation of the ground and excited states where nondynamic and dynamic electron correlations are important.

Discretized energy minimization in a wave guide with point sources

NASA Technical Reports Server (NTRS)

Propst, G.

1994-01-01

An anti-noise problem on a finite time interval is solved by minimization of a quadratic functional on the Hilbert space of square integrable controls. To this end, the one-dimensional wave equation with point sources and pointwise reflecting boundary conditions is decomposed into a system for the two propagating components of waves. Wellposedness of this system is proved for a class of data that includes piecewise linear initial conditions and piecewise constant forcing functions. It is shown that for such data the optimal piecewise constant control is the solution of a sparse linear system. Methods for its computational treatment are presented as well as examples of their applicability. The convergence of discrete approximations to the general optimization problem is demonstrated by finite element methods.

Structures of Xishan village landslide in Li County, Sichuan, China, inferred from high-frequency receiver functions of local earthquakes

NASA Astrophysics Data System (ADS)

Wei, Z.; Chu, R.

2017-12-01

Teleseismic receiver function methods are widely used to study the deep structural information beneath the seismic station. However, teleseismic waveforms are difficult to extract the high-frequency receiver function, which are insufficient to constrain the shallow structure because of the inelastic attenuation effect of the earth. In this study, using the local earthquake waveforms collected from 3 broadband stations deployed on the Xishan village landslide in Li County in Sichuan Province, we used the high-frequency receiver function method to study the shallow structure beneath the landslide. We developed the Vp-k (Vp/Vs) staking method of receiver functions, and combined with the H-k stacking and waveform inversion methods of receiver functions to invert the landslide's thickness, S-wave velocity and average Vp/Vs ratio beneath these stations, and compared the thickness with the borehole results. Our results show small-scale lateral variety of velocity structure, a 78-143m/s lower S-wave velocity in the bottom layer and 2.4-3.1 Vp/Vs ratio in the landslide. The observed high Vp/Vs ratio and low S-wave velocity in the bottom layer of the landslide are consistent with low electrical resistivity and water-rich in the bottom layer, suggesting a weak shear strength and potential danger zone in landslide h1. Our study suggest that the local earthquake receiver function can obtain the shallow velocity structural information and supply some seismic constrains for the landslide catastrophe mitigation.

Soliton solutions of the quantum Zakharov-Kuznetsov equation which arises in quantum magneto-plasmas

NASA Astrophysics Data System (ADS)

Sindi, Cevat Teymuri; Manafian, Jalil

2017-02-01

In this paper, we extended the improved tan(φ/2)-expansion method (ITEM) and the generalized G'/G-expansion method (GGEM) proposed by Manafian and Fazli (Opt. Quantum Electron. 48, 413 (2016)) to construct new types of soliton wave solutions of nonlinear partial differential equations (NPDEs). Moreover, we use of the improvement of the Exp-function method (IEFM) proposed by Jahani and Manafian (Eur. Phys. J. Plus 131, 54 (2016)) for obtaining solutions of NPDEs. The merit of the presented three methods is they can find further solutions to the considered problems, including soliton, periodic, kink, kink-singular wave solutions. This paper studies the quantum Zakharov-Kuznetsov (QZK) equation by the aid of the improved tan(φ/2)-expansion method, the generalized G'/G-expansion method and the improvement of the Exp-function method. Moreover, the 1-soliton solution of the modified QZK equation with power law nonlinearity is obtained by the aid of traveling wave hypothesis with the necessary constraints in place for the existence of the soliton. Comparing our new results with Ebadi et al. results (Astrophys. Space Sci. 341, 507 (2012)), namely, G'/G-expansion method, exp-function method, modified F-expansion method, shows that our results give further solutions. Finally, these solutions might play an important role in engineering, physics and applied mathematics fields.

Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.

PubMed

Nakatsuji, Hiroshi; Nakashima, Hiroyuki

2015-05-21

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, "electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science." Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

Analytical bound-state solutions of the Schrödinger equation for the Manning-Rosen plus Hulthén potential within SUSY quantum mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-01-01

In this paper, the bound-state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by using new developed scheme to overcome the centrifugal part. The energy eigenvalues and corresponding radial wave functions are defined for any l≠0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSY QM) methods. Thanks to both methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is presented. The energy levels and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

Numerical study on wave loads and motions of two ships advancing in waves by using three-dimensional translating-pulsating source

NASA Astrophysics Data System (ADS)

Xu, Yong; Dong, Wen-Cai

2013-08-01

A frequency domain analysis method based on the three-dimensional translating-pulsating (3DTP) source Green function is developed to investigate wave loads and free motions of two ships advancing on parallel course in waves. Two experiments are carried out respectively to measure the wave loads and the freemotions for a pair of side-byside arranged ship models advancing with an identical speed in head regular waves. For comparison, each model is also tested alone. Predictions obtained by the present solution are found in favorable agreement with the model tests and are more accurate than the traditional method based on the three dimensional pulsating (3DP) source Green function. Numerical resonances and peak shift can be found in the 3DP predictions, which result from the wave energy trapped in the gap between two ships and the extremely inhomogeneous wave load distribution on each hull. However, they can be eliminated by 3DTP, in which the speed affects the free surface and most of the wave energy can be escaped from the gap. Both the experiment and the present prediction show that hydrodynamic interaction effects on wave loads and free motions are significant. The present solver may serve as a validated tool to predict wave loads and motions of two vessels under replenishment at sea, and may help to evaluate the hydrodynamic interaction effects on the ships safety in replenishment operation.

Quantum Monte Carlo for electronic structure: Recent developments and applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriquez, Maria Milagos Soto

Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined bymore » the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2H and C 2H 2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included.« less

Wave-function functionals

NASA Astrophysics Data System (ADS)

Pan, Xiao-Yin; Slamet, Marlina; Sahni, Viraht

2010-04-01

We extend our prior work on the construction of variational wave functions ψ that are functionals of functions χ:ψ=ψ[χ] rather than simply being functions. In this manner, the space of variations is expanded over those of traditional variational wave functions. In this article we perform the constrained search over the functions χ chosen such that the functional ψ[χ] satisfies simultaneously the constraints of normalization and the exact expectation value of an arbitrary single- or two-particle Hermitian operator, while also leading to a rigorous upper bound to the energy. As such the wave function functional is accurate not only in the region of space in which the principal contributions to the energy arise but also in the other region of the space represented by the Hermitian operator. To demonstrate the efficacy of these ideas, we apply such a constrained search to the ground state of the negative ion of atomic hydrogen H-, the helium atom He, and its positive ions Li+ and Be2+. The operators W whose expectations are obtained exactly are the sum of the single-particle operators W=∑irin,n=-2,-1,1,2, W=∑iδ(ri), W=-(1)/(2)∑i∇i2, and the two-particle operators W=∑nun,n=-2,-1,1,2, where u=|ri-rj|. Comparisons with the method of Lagrangian multipliers and of other constructions of wave-function functionals are made. Finally, we present further insights into the construction of wave-function functionals by studying a previously proposed construction of functionals ψ[χ] that lead to the exact expectation of arbitrary Hermitian operators. We discover that analogous to the solutions of the Schrödinger equation, there exist ψ[χ] that are unphysical in that they lead to singular values for the expectations. We also explain the origin of the singularity.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

Hybrid method (JM-ECS) combining the J-matrix and exterior complex scaling methods for scattering calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vanroose, W.; Broeckhove, J.; Arickx, F.

The paper proposes a hybrid method for calculating scattering processes. It combines the J-matrix method with exterior complex scaling and an absorbing boundary condition. The wave function is represented as a finite sum of oscillator eigenstates in the inner region, and it is discretized on a grid in the outer region. The method is validated for a one- and a two-dimensional model with partial wave equations and a calculation of p-shell nuclear scattering with semirealistic interactions.

Prototyping method for Bragg-type atom interferometers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benton, Brandon; Krygier, Michael; Heward, Jeffrey

2011-10-15

We present a method for rapid modeling of new Bragg ultracold atom-interferometer (AI) designs useful for assessing the performance of such interferometers. The method simulates the overall effect on the condensate wave function in a given AI design using two separate elements. These are (1) modeling the effect of a Bragg pulse on the wave function and (2) approximating the evolution of the wave function during the intervals between the pulses. The actual sequence of these pulses and intervals is then followed to determine the approximate final wave function from which the interference pattern can be calculated. The exact evolutionmore » between pulses is assumed to be governed by the Gross-Pitaevskii (GP) equation whose solution is approximated using a Lagrangian variational method to facilitate rapid estimation of performance. The method presented here is an extension of an earlier one that was used to analyze the results of an experiment [J. E. Simsarian et al., Phys. Rev. Lett. 85, 2040 (2000)], where the phase of a Bose-Einstein condensate was measured using a Mach-Zehnder-type Bragg AI. We have developed both 1D and 3D versions of this method and we have determined their validity by comparing their predicted interference patterns with those obtained by numerical integration of the 1D GP equation and with the results of the above experiment. We find excellent agreement between the 1D interference patterns predicted by this method and those found by the GP equation. We show that we can reproduce all of the results of that experiment without recourse to an ad hoc velocity-kick correction needed by the earlier method, including some experimental results that the earlier model did not predict. We also found that this method provides estimates of 1D interference patterns at least four orders-of-magnitude faster than direct numerical solution of the 1D GP equation.« less

New methods for engineering site characterization using reflection and surface wave seismic survey

NASA Astrophysics Data System (ADS)

Chaiprakaikeow, Susit

This study presents two new seismic testing methods for engineering application, a new shallow seismic reflection method and Time Filtered Analysis of Surface Waves (TFASW). Both methods are described in this dissertation. The new shallow seismic reflection was developed to measure reflection at a single point using two to four receivers, assuming homogeneous, horizontal layering. It uses one or more shakers driven by a swept sine function as a source, and the cross-correlation technique to identify wave arrivals. The phase difference between the source forcing function and the ground motion due to the dynamic response of the shaker-ground interface was corrected by using a reference geophone. Attenuated high frequency energy was also recovered using the whitening in frequency domain. The new shallow seismic reflection testing was performed at the crest of Porcupine Dam in Paradise, Utah. The testing used two horizontal Vibroseis sources and four receivers for spacings between 6 and 300 ft. Unfortunately, the results showed no clear evidence of the reflectors despite correction of the magnitude and phase of the signals. However, an improvement in the shape of the cross-correlations was noticed after the corrections. The results showed distinct primary lobes in the corrected cross-correlated signals up to 150 ft offset. More consistent maximum peaks were observed in the corrected waveforms. TFASW is a new surface (Rayleigh) wave method to determine the shear wave velocity profile at a site. It is a time domain method as opposed to the Spectral Analysis of Surface Waves (SASW) method, which is a frequency domain method. This method uses digital filtering to optimize bandwidth used to determine the dispersion curve. Results from testings at three different sites in Utah indicated good agreement with the dispersion curves measured using both TFASW and SASW methods. The advantage of TFASW method is that the dispersion curves had less scatter at long wavelengths as a result from wider bandwidth used in those tests.

Quantifying Diastolic Function: From E-Waves as Triangles to Physiologic Contours via the 'Geometric Method'.

PubMed

Golman, Mikhail; Padovano, William; Shmuylovich, Leonid; Kovács, Sándor J

2018-03-01

Conventional echocardiographic diastolic function (DF) assessment approximates transmitral flow velocity contours (Doppler E-waves) as triangles, with peak (E peak ), acceleration time (AT), and deceleration time (DT) as indexes. These metrics have limited value because they are unable to characterize the underlying physiology. The parametrized diastolic filling (PDF) formalism provides a physiologic, kinematic mechanism based characterization of DF by extracting chamber stiffness (k), relaxation (c), and load (x o ) from E-wave contours. We derive the mathematical relationship between the PDF parameters and E peak , AT, DT and thereby introduce the geometric method (GM) that computes the PDF parameters using E peak , AT, and DT as input. Numerical experiments validated GM by analysis of 208 E-waves from 31 datasets spanning the full range of clinical diastolic function. GM yielded indistinguishable average parameter values per subject vs. the gold-standard PDF method (k: R 2  = 0.94, c: R 2  = 0.95, x o : R 2  = 0.95, p < 0.01 all parameters). Additionally, inter-rater reliability for GM-determined parameters was excellent (k: ICC = 0.956 c: ICC = 0.944, x o : ICC = 0.993). Results indicate that E-wave symmetry (AT/DT) may comprise a new index of DF. By employing indexes (E peak , AT, DT) that are already in standard clinical use the GM capitalizes on the power of the PDF method to quantify DF in terms of physiologic chamber properties.

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

A 3-D crustal and uppermost mantle model of the western US from receiver functions and surface wave dispersion derived from ambient noise and teleseismic earthquakes

NASA Astrophysics Data System (ADS)

Shen, W.; Schulte-Pelkum, V.; Ritzwoller, M. H.

2011-12-01

The joint inversion of surface wave dispersion and receiver functions was proven feasible on a station by station basis more than a decade ago. Joint application to a large number of stations across a broad region such as western US is more challenging, however, because of the different resolutions of the two methods. Improvements in resolution in surface wave studies derived from ambient noise and array-based methods applied to earthquake data now allow surface wave dispersion and receiver functions to be inverted simultaneously across much of the Earthscope/USArray Transportable Array (TA), and we have developed a Monte-Carlo procedure for this purpose. As a proof of concept we applied this procedure to a region containing 186 TA stations in the intermountain west, including a variety of tectonic settings such as the Colorado Plateau, the Basin and Range, the Rocky Mountains, and the Great Plains. This work has now been expanded to encompass all TA stations in the western US. Our approach includes three main components. (1) We enlarge the Earthscope Automated Receiver Survey (EARS) receiver function database by adding more events within a quality control procedure. A back-azimuth-independent receiver function and its associated uncertainties are constructed using a harmonic stripping algorithm. (2) Rayleigh wave dispersion curves are generated from the eikonal tomography applied to ambient noise cross-correlation data and Helmoholtz tomography applied to teleseismic surface wave data to yield dispersion maps from 8 sec to 80 sec period. (3) We apply a Metropolis Monte Carlo algorithm to invert for the average velocity structure beneath each station. Simple kriging is applied to interpolate to the discrete results into a continuous 3-D model. This method has now been applied to over 1,000 TA stations in the western US. We show that the receiver functions and surface wave dispersion data can be reconciled beneath more than 80% of the stations using a smooth parameterization of both crustal and uppermost mantle structure. After the inversion, a 3-D model for the crust and uppermost mantle to a depth of 150 km is constructed for this region. Compared with using surface wave data alone, uncertainty in crustal thickness is much lower and as a result, the lower crustal velocity is better constrained given a smaller depth-velocity trade-off. The new 3-D model including Moho depth with attendant uncertainties provides the basis for further analysis on radial anisotropy and geodynamics in the western US, and also forms a starting point for other seismological studies such as body wave tomography and receiver function CCP analysis.

Basis convergence of range-separated density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

An annular superposition integral for axisymmetric radiators.

PubMed

Kelly, James F; McGough, Robert J

2007-02-01

A fast integral expression for computing the nearfield pressure is derived for axisymmetric radiators. This method replaces the sum of contributions from concentric annuli with an exact double integral that converges much faster than methods that evaluate the Rayleigh-Sommerfeld integral or the generalized King integral. Expressions are derived for plane circular pistons using both continuous wave and pulsed excitations. Several commonly used apodization schemes for the surface velocity distribution are considered, including polynomial functions and a "smooth piston" function. The effect of different apodization functions on the spectral content of the wave field is explored. Quantitative error and time comparisons between the new method, the Rayleigh-Sommerfeld integral, and the generalized King integral are discussed. At all error levels considered, the annular superposition method achieves a speed-up of at least a factor of 4 relative to the point-source method and a factor of 3 relative to the generalized King integral without increasing the computational complexity.

GPU-based Green’s function simulations of shear waves generated by an applied acoustic radiation force in elastic and viscoelastic models

NASA Astrophysics Data System (ADS)

Yang, Yiqun; Urban, Matthew W.; McGough, Robert J.

2018-05-01

Shear wave calculations induced by an acoustic radiation force are very time-consuming on desktop computers, and high-performance graphics processing units (GPUs) achieve dramatic reductions in the computation time for these simulations. The acoustic radiation force is calculated using the fast near field method and the angular spectrum approach, and then the shear waves are calculated in parallel with Green’s functions on a GPU. This combination enables rapid evaluation of shear waves for push beams with different spatial samplings and for apertures with different f/#. Relative to shear wave simulations that evaluate the same algorithm on an Intel i7 desktop computer, a high performance nVidia GPU reduces the time required for these calculations by a factor of 45 and 700 when applied to elastic and viscoelastic shear wave simulation models, respectively. These GPU-accelerated simulations also compared to measurements in different viscoelastic phantoms, and the results are similar. For parametric evaluations and for comparisons with measured shear wave data, shear wave simulations with the Green’s function approach are ideally suited for high-performance GPUs.

Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

NASA Astrophysics Data System (ADS)

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

2017-11-01

The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

Application of Wave Distribution Function Method to the ERG/PWE Data

NASA Astrophysics Data System (ADS)

Ota, M.; Kasahara, Y.; Matsuda, S.; Kojima, H.; Matsuoka, A.; Hikishima, M.; Kasaba, Y.; Ozaki, M.; Yagitani, S.; Tsuchiya, F.; Kumamoto, A.

2017-12-01

The ERG (Arase) satellite was launched on 20 December 2016 to study acceleration and loss mechanisms of relativistic electrons in the Earth's magnetosphere. The Plasma Wave Experiment (PWE), which is one of the science instruments on board the ERG satellite, measures electric field and magnetic field. The PWE consists of three sub-systems; EFD (Electric Field Detector), OFA/WFC (Onboard Frequency Analyzer and Waveform Capture), and HFA (High Frequency Analyzer).The OFA/WFC measures electromagnetic field spectra and raw waveforms in the frequency range from few Hz to 20 kHz. The OFA produces three kind of data; OFA-SPEC (power spectrum), OFA-MATRIX (spectral matrix), and OFA-COMPLEX (complex spectrum). The OFA-MATRIX measures ensemble averaged complex cross-spectra of two electric field components, and of three magnetic field components. The OFA-COMPLEX measures instantaneous complex spectra of electric and magnetic fields. These data are produced every 8 seconds in the nominal mode, and it can be used for polarization analysis and wave propagation direction finding.In general, spectral matrix composed by cross-spectra of observed signals is used for direction finding, and many algorithms have been proposed. For example, Means method and SVD method can be applied on the assumption that the spectral matrix is consists of a single plane wave, while wave distribution function (WDF) method is applicable even to the data in which multiple numbers of plane waves are simultaneously included. In this presentation, we introduce the results when the WDF method is applied to the ERG/PWE data.

A non-parametric method for automatic determination of P-wave and S-wave arrival times: application to local micro earthquakes

NASA Astrophysics Data System (ADS)

Rawles, Christopher; Thurber, Clifford

2015-08-01

We present a simple, fast, and robust method for automatic detection of P- and S-wave arrivals using a nearest neighbours-based approach. The nearest neighbour algorithm is one of the most popular time-series classification methods in the data mining community and has been applied to time-series problems in many different domains. Specifically, our method is based on the non-parametric time-series classification method developed by Nikolov. Instead of building a model by estimating parameters from the data, the method uses the data itself to define the model. Potential phase arrivals are identified based on their similarity to a set of reference data consisting of positive and negative sets, where the positive set contains examples of analyst identified P- or S-wave onsets and the negative set contains examples that do not contain P waves or S waves. Similarity is defined as the square of the Euclidean distance between vectors representing the scaled absolute values of the amplitudes of the observed signal and a given reference example in time windows of the same length. For both P waves and S waves, a single pass is done through the bandpassed data, producing a score function defined as the ratio of the sum of similarity to positive examples over the sum of similarity to negative examples for each window. A phase arrival is chosen as the centre position of the window that maximizes the score function. The method is tested on two local earthquake data sets, consisting of 98 known events from the Parkfield region in central California and 32 known events from the Alpine Fault region on the South Island of New Zealand. For P-wave picks, using a reference set containing two picks from the Parkfield data set, 98 per cent of Parkfield and 94 per cent of Alpine Fault picks are determined within 0.1 s of the analyst pick. For S-wave picks, 94 per cent and 91 per cent of picks are determined within 0.2 s of the analyst picks for the Parkfield and Alpine Fault data set, respectively. For the Parkfield data set, our method picks 3520 P-wave picks and 3577 S-wave picks out of 4232 station-event pairs. For the Alpine Fault data set, the method picks 282 P-wave picks and 311 S-wave picks out of a total of 344 station-event pairs. For our testing, we note that the vast majority of station-event pairs have analyst picks, although some analyst picks are excluded based on an accuracy assessment. Finally, our tests suggest that the method is portable, allowing the use of a reference set from one region on data from a different region using relatively few reference picks.

Existence and stability of dispersive solutions to the Kadomtsev-Petviashvili equation in the presence of dispersion effect

NASA Astrophysics Data System (ADS)

Das, Amiya; Ganguly, Asish

2017-07-01

The paper deals with Kadomtsev-Petviashvili (KP) equation in presence of a small dispersion effect. The nature of solutions are examined under the dispersion effect by using Lyapunov function and dynamical system theory. We prove that when dispersion is added to the KP equation, in certain regions, yet there exist bounded traveling wave solutions in the form of solitary waves, periodic and elliptic functions. The general solution of the equation with or without the dispersion effect are obtained in terms of Weirstrass ℘ functions and Jacobi elliptic functions. New form of kink-type solutions are established by exploring a new technique based on factorization method, use of functional transformation and the Abel's first order nonlinear equation. Furthermore, the stability analysis of the dispersive solutions are examined which shows that the traveling wave velocity is a bifurcation parameter which governs between different classes of waves. We use the phase plane analysis and show that at a critical velocity, the solution has a transcritical bifurcation.

Particle swarm optimization and gravitational wave data analysis: Performance on a binary inspiral testbed

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang Yan; Mohanty, Soumya D.; Center for Gravitational Wave Astronomy, Department of Physics and Astronomy, University of Texas at Brownsville, 80 Fort Brown, Brownsville, Texas 78520

2010-03-15

The detection and estimation of gravitational wave signals belonging to a parameterized family of waveforms requires, in general, the numerical maximization of a data-dependent function of the signal parameters. Because of noise in the data, the function to be maximized is often highly multimodal with numerous local maxima. Searching for the global maximum then becomes computationally expensive, which in turn can limit the scientific scope of the search. Stochastic optimization is one possible approach to reducing computational costs in such applications. We report results from a first investigation of the particle swarm optimization method in this context. The method ismore » applied to a test bed motivated by the problem of detection and estimation of a binary inspiral signal. Our results show that particle swarm optimization works well in the presence of high multimodality, making it a viable candidate method for further applications in gravitational wave data analysis.« less

Determining attenuation properties of interfering fast and slow ultrasonic waves in cancellous bone.

PubMed

Nelson, Amber M; Hoffman, Joseph J; Anderson, Christian C; Holland, Mark R; Nagatani, Yoshiki; Mizuno, Katsunori; Matsukawa, Mami; Miller, James G

2011-10-01

Previous studies have shown that interference between fast waves and slow waves can lead to observed negative dispersion in cancellous bone. In this study, the effects of overlapping fast and slow waves on measurements of the apparent attenuation as a function of propagation distance are investigated along with methods of analysis used to determine the attenuation properties. Two methods are applied to simulated data that were generated based on experimentally acquired signals taken from a bovine specimen. The first method uses a time-domain approach that was dictated by constraints imposed by the partial overlap of fast and slow waves. The second method uses a frequency-domain log-spectral subtraction technique on the separated fast and slow waves. Applying the time-domain analysis to the broadband data yields apparent attenuation behavior that is larger in the early stages of propagation and decreases as the wave travels deeper. In contrast, performing frequency-domain analysis on the separated fast waves and slow waves results in attenuation coefficients that are independent of propagation distance. Results suggest that features arising from the analysis of overlapping two-mode data may represent an alternate explanation for the previously reported apparent dependence on propagation distance of the attenuation coefficient of cancellous bone. © 2011 Acoustical Society of America

Determining attenuation properties of interfering fast and slow ultrasonic waves in cancellous bone

PubMed Central

Nelson, Amber M.; Hoffman, Joseph J.; Anderson, Christian C.; Holland, Mark R.; Nagatani, Yoshiki; Mizuno, Katsunori; Matsukawa, Mami; Miller, James G.

2011-01-01

Previous studies have shown that interference between fast waves and slow waves can lead to observed negative dispersion in cancellous bone. In this study, the effects of overlapping fast and slow waves on measurements of the apparent attenuation as a function of propagation distance are investigated along with methods of analysis used to determine the attenuation properties. Two methods are applied to simulated data that were generated based on experimentally acquired signals taken from a bovine specimen. The first method uses a time-domain approach that was dictated by constraints imposed by the partial overlap of fast and slow waves. The second method uses a frequency-domain log-spectral subtraction technique on the separated fast and slow waves. Applying the time-domain analysis to the broadband data yields apparent attenuation behavior that is larger in the early stages of propagation and decreases as the wave travels deeper. In contrast, performing frequency-domain analysis on the separated fast waves and slow waves results in attenuation coefficients that are independent of propagation distance. Results suggest that features arising from the analysis of overlapping two-mode data may represent an alternate explanation for the previously reported apparent dependence on propagation distance of the attenuation coefficient of cancellous bone. PMID:21973378

Computational helioseismology in the frequency domain: acoustic waves in axisymmetric solar models with flows

NASA Astrophysics Data System (ADS)

Gizon, Laurent; Barucq, Hélène; Duruflé, Marc; Hanson, Chris S.; Leguèbe, Michael; Birch, Aaron C.; Chabassier, Juliette; Fournier, Damien; Hohage, Thorsten; Papini, Emanuele

2017-04-01

Context. Local helioseismology has so far relied on semi-analytical methods to compute the spatial sensitivity of wave travel times to perturbations in the solar interior. These methods are cumbersome and lack flexibility. Aims: Here we propose a convenient framework for numerically solving the forward problem of time-distance helioseismology in the frequency domain. The fundamental quantity to be computed is the cross-covariance of the seismic wavefield. Methods: We choose sources of wave excitation that enable us to relate the cross-covariance of the oscillations to the Green's function in a straightforward manner. We illustrate the method by considering the 3D acoustic wave equation in an axisymmetric reference solar model, ignoring the effects of gravity on the waves. The symmetry of the background model around the rotation axis implies that the Green's function can be written as a sum of longitudinal Fourier modes, leading to a set of independent 2D problems. We use a high-order finite-element method to solve the 2D wave equation in frequency space. The computation is embarrassingly parallel, with each frequency and each azimuthal order solved independently on a computer cluster. Results: We compute travel-time sensitivity kernels in spherical geometry for flows, sound speed, and density perturbations under the first Born approximation. Convergence tests show that travel times can be computed with a numerical precision better than one millisecond, as required by the most precise travel-time measurements. Conclusions: The method presented here is computationally efficient and will be used to interpret travel-time measurements in order to infer, e.g., the large-scale meridional flow in the solar convection zone. It allows the implementation of (full-waveform) iterative inversions, whereby the axisymmetric background model is updated at each iteration.

An improved ray theory and transfer matrix method-based model for lightning electromagnetic pulses propagating in Earth-ionosphere waveguide and its applications

NASA Astrophysics Data System (ADS)

Qin, Zilong; Chen, Mingli; Zhu, Baoyou; Du, Ya-ping

2017-01-01

An improved ray theory and transfer matrix method-based model for a lightning electromagnetic pulse (LEMP) propagating in Earth-ionosphere waveguide (EIWG) is proposed and tested. The model involves the presentation of a lightning source, parameterization of the lower ionosphere, derivation of a transfer function representing all effects of EIWG on LEMP sky wave, and determination of attenuation mode of the LEMP ground wave. The lightning source is simplified as an electric point dipole standing on Earth surface with finite conductance. The transfer function for the sky wave is derived based on ray theory and transfer matrix method. The attenuation mode for the ground wave is solved from Fock's diffraction equations. The model is then applied to several lightning sferics observed in central China during day and night times within 1000 km. The results show that the model can precisely predict the time domain sky wave for all these observed lightning sferics. Both simulations and observations show that the lightning sferics in nighttime has a more complicated waveform than in daytime. Particularly, when a LEMP propagates from east to west (Φ = 270°) and in nighttime, its sky wave tends to be a double-peak waveform (dispersed sky wave) rather than a single peak one. Such a dispersed sky wave in nighttime may be attributed to the magneto-ionic splitting phenomenon in the lower ionosphere. The model provides us an efficient way for retrieving the electron density profile of the lower ionosphere and hence to monitor its spatial and temporal variations via lightning sferics.

Wavespace-Based Coherent Deconvolution

NASA Technical Reports Server (NTRS)

Bahr, Christopher J.; Cattafesta, Louis N., III

2012-01-01

Array deconvolution is commonly used in aeroacoustic analysis to remove the influence of a microphone array's point spread function from a conventional beamforming map. Unfortunately, the majority of deconvolution algorithms assume that the acoustic sources in a measurement are incoherent, which can be problematic for some aeroacoustic phenomena with coherent, spatially-distributed characteristics. While several algorithms have been proposed to handle coherent sources, some are computationally intractable for many problems while others require restrictive assumptions about the source field. Newer generalized inverse techniques hold promise, but are still under investigation for general use. An alternate coherent deconvolution method is proposed based on a wavespace transformation of the array data. Wavespace analysis offers advantages over curved-wave array processing, such as providing an explicit shift-invariance in the convolution of the array sampling function with the acoustic wave field. However, usage of the wavespace transformation assumes the acoustic wave field is accurately approximated as a superposition of plane wave fields, regardless of true wavefront curvature. The wavespace technique leverages Fourier transforms to quickly evaluate a shift-invariant convolution. The method is derived for and applied to ideal incoherent and coherent plane wave fields to demonstrate its ability to determine magnitude and relative phase of multiple coherent sources. Multi-scale processing is explored as a means of accelerating solution convergence. A case with a spherical wave front is evaluated. Finally, a trailing edge noise experiment case is considered. Results show the method successfully deconvolves incoherent, partially-coherent, and coherent plane wave fields to a degree necessary for quantitative evaluation. Curved wave front cases warrant further investigation. A potential extension to nearfield beamforming is proposed.

Seismic modeling with radial basis function-generated finite differences (RBF-FD) – a simplified treatment of interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin, Bradley, E-mail: brma7253@colorado.edu; Fornberg, Bengt, E-mail: Fornberg@colorado.edu

In a previous study of seismic modeling with radial basis function-generated finite differences (RBF-FD), we outlined a numerical method for solving 2-D wave equations in domains with material interfaces between different regions. The method was applicable on a mesh-free set of data nodes. It included all information about interfaces within the weights of the stencils (allowing the use of traditional time integrators), and was shown to solve problems of the 2-D elastic wave equation to 3rd-order accuracy. In the present paper, we discuss a refinement of that method that makes it simpler to implement. It can also improve accuracy formore » the case of smoothly-variable model parameter values near interfaces. We give several test cases that demonstrate the method solving 2-D elastic wave equation problems to 4th-order accuracy, even in the presence of smoothly-curved interfaces with jump discontinuities in the model parameters.« less

Seismic modeling with radial basis function-generated finite differences (RBF-FD) - a simplified treatment of interfaces

NASA Astrophysics Data System (ADS)

Martin, Bradley; Fornberg, Bengt

2017-04-01

In a previous study of seismic modeling with radial basis function-generated finite differences (RBF-FD), we outlined a numerical method for solving 2-D wave equations in domains with material interfaces between different regions. The method was applicable on a mesh-free set of data nodes. It included all information about interfaces within the weights of the stencils (allowing the use of traditional time integrators), and was shown to solve problems of the 2-D elastic wave equation to 3rd-order accuracy. In the present paper, we discuss a refinement of that method that makes it simpler to implement. It can also improve accuracy for the case of smoothly-variable model parameter values near interfaces. We give several test cases that demonstrate the method solving 2-D elastic wave equation problems to 4th-order accuracy, even in the presence of smoothly-curved interfaces with jump discontinuities in the model parameters.

ATS-5 millimeter wave propagation measurements

NASA Technical Reports Server (NTRS)

Ippolito, L. J.

1973-01-01

Long term experimental measurements to determine the propagation characteristics of 15 and 32 GHz earth-space links and to evaluate performance characteristics of operational millimeter wave systems are reported. The ATS 5 millimeter wave experimental link experienced attenuation and fading characteristics as a function of rainfall rate and other meteorological parameters. A method of site selection for the lowest attenuation rainfall rate improved reception tremendously.

Some new traveling wave exact solutions of the (2+1)-dimensional Boiti-Leon-Pempinelli equations.

PubMed

Qi, Jian-ming; Zhang, Fu; Yuan, Wen-jun; Huang, Zi-feng

2014-01-01

We employ the complex method to obtain all meromorphic exact solutions of complex (2+1)-dimensional Boiti-Leon-Pempinelli equations (BLP system of equations). The idea introduced in this paper can be applied to other nonlinear evolution equations. Our results show that all rational and simply periodic traveling wave exact solutions of the equations (BLP) are solitary wave solutions, the complex method is simpler than other methods, and there exist some rational solutions ur,2 (z) and simply periodic solutions us,2-6(z) which are not only new but also not degenerated successively by the elliptic function solutions. We believe that this method should play an important role for finding exact solutions in the mathematical physics. For these new traveling wave solutions, we give some computer simulations to illustrate our main results.

Robust signal recovery using the prolate spherical wave functions and maximum correntropy criterion

NASA Astrophysics Data System (ADS)

Zou, Cuiming; Kou, Kit Ian

2018-05-01

Signal recovery is one of the most important problem in signal processing. This paper proposes a novel signal recovery method based on prolate spherical wave functions (PSWFs). PSWFs are a kind of special functions, which have been proved having good performance in signal recovery. However, the existing PSWFs based recovery methods used the mean square error (MSE) criterion, which depends on the Gaussianity assumption of the noise distributions. For the non-Gaussian noises, such as impulsive noise or outliers, the MSE criterion is sensitive, which may lead to large reconstruction error. Unlike the existing PSWFs based recovery methods, our proposed PSWFs based recovery method employs the maximum correntropy criterion (MCC), which is independent of the noise distribution. The proposed method can reduce the impact of the large and non-Gaussian noises. The experimental results on synthetic signals with various types of noises show that the proposed MCC based signal recovery method has better robust property against various noises compared to other existing methods.

The use of multiwavelets for uncertainty estimation in seismic surface wave dispersion.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poppeliers, Christian

This report describes a new single-station analysis method to estimate the dispersion and uncer- tainty of seismic surface waves using the multiwavelet transform. Typically, when estimating the dispersion of a surface wave using only a single seismic station, the seismogram is decomposed into a series of narrow-band realizations using a bank of narrow-band filters. By then enveloping and normalizing the filtered seismograms and identifying the maximum power as a function of frequency, the group velocity can be estimated if the source-receiver distance is known. However, using the filter bank method, there is no robust way to estimate uncertainty. In thismore » report, I in- troduce a new method of estimating the group velocity that includes an estimate of uncertainty. The method is similar to the conventional filter bank method, but uses a class of functions, called Slepian wavelets, to compute a series of wavelet transforms of the data. Each wavelet transform is mathematically similar to a filter bank, however, the time-frequency tradeoff is optimized. By taking multiple wavelet transforms, I form a population of dispersion estimates from which stan- dard statistical methods can be used to estimate uncertainty. I demonstrate the utility of this new method by applying it to synthetic data as well as ambient-noise surface-wave cross-correlelograms recorded by the University of Nevada Seismic Network.« less

The effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis.

PubMed

Lee, Ji-Hyun; Lee, Sangyong; Choi, SeokJoo; Choi, Yoon-Hee; Lee, Kwansub

2017-03-01

[Purpose] The purpose of this study was to identify the effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis. [Subjects and Methods] Twenty patients with degenerative knee arthritis were divided into a conservative physical therapy group (n=10) and an extracorporeal shock wave therapy group (n=10). Both groups received general conservative physical therapy, and the extracorporeal shock wave therapy was additionally treated with extracorporeal shock wave therapy after receiving conservative physical therapy. Both groups were treated three times a week over a four-week period. The visual analogue scale was used to evaluate pain in the knee joints of the subjects, and the Korean Western Ontario and McMaster Universities Osteoarthritis Index was used to evaluate the function of the subjects. [Results] The comparison of the visual analogue scale and Korean Western Ontario and McMaster Universities Osteoarthritis Index scores within each group before and after the treatment showed statistically significant declines in scores in both the conservative physical therapy group and extracorporeal shock wave therapy group. A group comparison after the treatment showed statistically significant differences in these scores in the extracorporeal shock wave therapy group and the conservative physical therapy group. [Conclusion] extracorporeal shock wave therapy may be a useful nonsurgical intervention for reducing the pain of patients with degenerative knee arthritis and improving these patients' function.

On the asymptotic evolution of finite energy Airy wave functions.

PubMed

Chamorro-Posada, P; Sánchez-Curto, J; Aceves, A B; McDonald, G S

2015-06-15

In general, there is an inverse relation between the degree of localization of a wave function of a certain class and its transform representation dictated by the scaling property of the Fourier transform. We report that in the case of finite energy Airy wave packets a simultaneous increase in their localization in the direct and transform domains can be obtained as the apodization parameter is varied. One consequence of this is that the far-field diffraction rate of a finite energy Airy beam decreases as the beam localization at the launch plane increases. We analyze the asymptotic properties of finite energy Airy wave functions using the stationary phase method. We obtain one dominant contribution to the long-term evolution that admits a Gaussian-like approximation, which displays the expected reduction of its broadening rate as the input localization is increased.

A Robust Deconvolution Method based on Transdimensional Hierarchical Bayesian Inference

NASA Astrophysics Data System (ADS)

Kolb, J.; Lekic, V.

2012-12-01

Analysis of P-S and S-P conversions allows us to map receiver side crustal and lithospheric structure. This analysis often involves deconvolution of the parent wave field from the scattered wave field as a means of suppressing source-side complexity. A variety of deconvolution techniques exist including damped spectral division, Wiener filtering, iterative time-domain deconvolution, and the multitaper method. All of these techniques require estimates of noise characteristics as input parameters. We present a deconvolution method based on transdimensional Hierarchical Bayesian inference in which both noise magnitude and noise correlation are used as parameters in calculating the likelihood probability distribution. Because the noise for P-S and S-P conversion analysis in terms of receiver functions is a combination of both background noise - which is relatively easy to characterize - and signal-generated noise - which is much more difficult to quantify - we treat measurement errors as an known quantity, characterized by a probability density function whose mean and variance are model parameters. This transdimensional Hierarchical Bayesian approach has been successfully used previously in the inversion of receiver functions in terms of shear and compressional wave speeds of an unknown number of layers [1]. In our method we used a Markov chain Monte Carlo (MCMC) algorithm to find the receiver function that best fits the data while accurately assessing the noise parameters. In order to parameterize the receiver function we model the receiver function as an unknown number of Gaussians of unknown amplitude and width. The algorithm takes multiple steps before calculating the acceptance probability of a new model, in order to avoid getting trapped in local misfit minima. Using both observed and synthetic data, we show that the MCMC deconvolution method can accurately obtain a receiver function as well as an estimate of the noise parameters given the parent and daughter components. Furthermore, we demonstrate that this new approach is far less susceptible to generating spurious features even at high noise levels. Finally, the method yields not only the most-likely receiver function, but also quantifies its full uncertainty. [1] Bodin, T., M. Sambridge, H. Tkalčić, P. Arroucau, K. Gallagher, and N. Rawlinson (2012), Transdimensional inversion of receiver functions and surface wave dispersion, J. Geophys. Res., 117, B02301

Statistical properties and correlation functions for drift waves

NASA Technical Reports Server (NTRS)

Horton, W.

1986-01-01

The dissipative one-field drift wave equation is solved using the pseudospectral method to generate steady-state fluctuations. The fluctuations are analyzed in terms of space-time correlation functions and modal probability distributions. Nearly Gaussian statistics and exponential decay of the two-time correlation functions occur in the presence of electron dissipation, while in the absence of electron dissipation long-lived vortical structures occur. Formulas from renormalized, Markovianized statistical turbulence theory are given in a local approximation to interpret the dissipative turbulence.

Electron number probability distributions for correlated wave functions.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2007-03-07

Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cances et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article, an algebraic method is presented that extends these formulas to the case of multideterminant wave functions and any number of disjoint volumes. The derived expressions are applied to compute the probabilities within the atomic domains derived from the space partitioning based on the quantum theory of atoms in molecules. Results for a series of test molecules are presented, paying particular attention to the effects of electron correlation and of some numerical approximations on the computed probabilities.

Semiconductor Quantum Electron Wave Transport, Diffraction, and Interference: Analysis, Device, and Measurement.

NASA Astrophysics Data System (ADS)

Henderson, Gregory Newell

Semiconductor device dimensions are rapidly approaching a fundamental limit where drift-diffusion equations and the depletion approximation are no longer valid. In this regime, quantum effects can dominate device response. To increase further device density and speed, new devices must be designed that use these phenomena to positive advantage. In addition, quantum effects provide opportunities for a new class of devices which can perform functions previously unattainable with "conventional" semiconductor devices. This thesis has described research in the analysis of electron wave effects in semiconductors and the development of methods for the design, fabrication, and characterization of quantum devices based on these effects. First, an exact set of quantitative analogies are presented which allow the use of well understood optical design and analysis tools for the development of electron wave semiconductor devices. Motivated by these analogies, methods are presented for modeling electron wave grating diffraction using both an exact rigorous coupled-wave analysis and approximate analyses which are useful for grating design. Example electron wave grating switch and multiplexer designs are presented. In analogy to thin-film optics, the design and analysis of electron wave Fabry-Perot interference filters are also discussed. An innovative technique has been developed for testing these (and other) electron wave structures using Ballistic Electron Emission Microscopy (BEEM). This technique uses a liquid-helium temperature scanning tunneling microscope (STM) to perform spectroscopy of the electron transmittance as a function of electron energy. Experimental results show that BEEM can resolve even weak quantum effects, such as the reflectivity of a single interface between materials. Finally, methods are discussed for incorporating asymmetric electron wave Fabry-Perot filters into optoelectronic devices. Theoretical and experimental results show that such structures could be the basis for a new type of electrically pumped mid - to far-infrared semiconductor laser.

Application of the nudged elastic band method to the point-to-point radio wave ray tracing in IRI modeled ionosphere

NASA Astrophysics Data System (ADS)

Nosikov, I. A.; Klimenko, M. V.; Bessarab, P. F.; Zhbankov, G. A.

2017-07-01

Point-to-point ray tracing is an important problem in many fields of science. While direct variational methods where some trajectory is transformed to an optimal one are routinely used in calculations of pathways of seismic waves, chemical reactions, diffusion processes, etc., this approach is not widely known in ionospheric point-to-point ray tracing. We apply the Nudged Elastic Band (NEB) method to a radio wave propagation problem. In the NEB method, a chain of points which gives a discrete representation of the radio wave ray is adjusted iteratively to an optimal configuration satisfying the Fermat's principle, while the endpoints of the trajectory are kept fixed according to the boundary conditions. Transverse displacements define the radio ray trajectory, while springs between the points control their distribution along the ray. The method is applied to a study of point-to-point ionospheric ray tracing, where the propagation medium is obtained with the International Reference Ionosphere model taking into account traveling ionospheric disturbances. A 2-dimensional representation of the optical path functional is developed and used to gain insight into the fundamental difference between high and low rays. We conclude that high and low rays are minima and saddle points of the optical path functional, respectively.

Adjoint eigenfunctions of temporally recurrent single-spiral solutions in a simple model of atrial fibrillation.

PubMed

Marcotte, Christopher D; Grigoriev, Roman O

2016-09-01

This paper introduces a numerical method for computing the spectrum of adjoint (left) eigenfunctions of spiral wave solutions to reaction-diffusion systems in arbitrary geometries. The method is illustrated by computing over a hundred eigenfunctions associated with an unstable time-periodic single-spiral solution of the Karma model on a square domain. We show that all leading adjoint eigenfunctions are exponentially localized in the vicinity of the spiral tip, although the marginal modes (response functions) demonstrate the strongest localization. We also discuss the implications of the localization for the dynamics and control of unstable spiral waves. In particular, the interaction with no-flux boundaries leads to a drift of spiral waves which can be understood with the help of the response functions.

Exact solutions of unsteady Korteweg-de Vries and time regularized long wave equations.

PubMed

Islam, S M Rayhanul; Khan, Kamruzzaman; Akbar, M Ali

2015-01-01

In this paper, we implement the exp(-Φ(ξ))-expansion method to construct the exact traveling wave solutions for nonlinear evolution equations (NLEEs). Here we consider two model equations, namely the Korteweg-de Vries (KdV) equation and the time regularized long wave (TRLW) equation. These equations play significant role in nonlinear sciences. We obtained four types of explicit function solutions, namely hyperbolic, trigonometric, exponential and rational function solutions of the variables in the considered equations. It has shown that the applied method is quite efficient and is practically well suited for the aforementioned problems and so for the other NLEEs those arise in mathematical physics and engineering fields. PACS numbers: 02.30.Jr, 02.70.Wz, 05.45.Yv, 94.05.Fq.

Adjoint eigenfunctions of temporally recurrent single-spiral solutions in a simple model of atrial fibrillation

NASA Astrophysics Data System (ADS)

Marcotte, Christopher D.; Grigoriev, Roman O.

2016-09-01

This paper introduces a numerical method for computing the spectrum of adjoint (left) eigenfunctions of spiral wave solutions to reaction-diffusion systems in arbitrary geometries. The method is illustrated by computing over a hundred eigenfunctions associated with an unstable time-periodic single-spiral solution of the Karma model on a square domain. We show that all leading adjoint eigenfunctions are exponentially localized in the vicinity of the spiral tip, although the marginal modes (response functions) demonstrate the strongest localization. We also discuss the implications of the localization for the dynamics and control of unstable spiral waves. In particular, the interaction with no-flux boundaries leads to a drift of spiral waves which can be understood with the help of the response functions.

Love-type waves in functionally graded piezoelectric material (FGPM) sandwiched between initially stressed layer and elastic substrate

NASA Astrophysics Data System (ADS)

Saroj, Pradeep K.; Sahu, S. A.; Chaudhary, S.; Chattopadhyay, A.

2015-10-01

This paper investigates the propagation behavior of Love-type surface waves in three-layered composite structure with initial stress. The composite structure has been taken in such a way that a functionally graded piezoelectric material (FGPM) layer is bonded between initially stressed piezoelectric upper layer and an elastic substrate. Using the method of separation of variables, frequency equation for the considered wave has been established in the form of determinant for electrical open and short cases on free surface. The bisection method iteration technique has been used to find the roots of the dispersion relations which give the modes for electrical open and short cases. The effects of gradient variation of material constant and initial stress on the phase velocity of surface waves are discussed. Dependence of thickness on each parameter of the study has been shown explicitly. Study has been also done to show the existence of cut-off frequency. Graphical representation has been done to exhibit the findings. The obtained results are significant for the investigation and characterization of Love-type waves in FGPM-layered media.

Conformal mapping for the Helmholtz equation: acoustic wave scattering by a two dimensional inclusion with irregular shape in an ideal fluid.

PubMed

Liu, Gang; Jayathilake, Pahala G; Khoo, Boo Cheong; Han, Feng; Liu, Dian Kui

2012-02-01

The complex variables method with mapping function was extended to solve the linear acoustic wave scattering by an inclusion with sharp/smooth corners in an infinite ideal fluid domain. The improved solutions of Helmholtz equation, shown as Bessel function with mapping function as the argument and fractional order Bessel function, were analytically obtained. Based on the mapping function, the initial geometry as well as the original physical vector can be transformed into the corresponding expressions inside the mapping plane. As all the physical vectors are calculated in the mapping plane (η,η), this method can lead to potential vast savings of computational resources and memory. In this work, the results are validated against several published works in the literature. The different geometries of the inclusion with sharp corners based on the proposed mapping functions for irregular polygons are studied and discussed. The findings show that the variation of angles and frequencies of the incident waves have significant influence on the bistatic scattering pattern and the far-field form factor for the pressure in the fluid. © 2012 Acoustical Society of America

High-precision terahertz frequency modulated continuous wave imaging method using continuous wavelet transform

NASA Astrophysics Data System (ADS)

Zhou, Yu; Wang, Tianyi; Dai, Bing; Li, Wenjun; Wang, Wei; You, Chengwu; Wang, Kejia; Liu, Jinsong; Wang, Shenglie; Yang, Zhengang

2018-02-01

Inspired by the extensive application of terahertz (THz) imaging technologies in the field of aerospace, we exploit a THz frequency modulated continuous-wave imaging method with continuous wavelet transform (CWT) algorithm to detect a multilayer heat shield made of special materials. This method uses the frequency modulation continuous-wave system to catch the reflected THz signal and then process the image data by the CWT with different basis functions. By calculating the sizes of the defects area in the final images and then comparing the results with real samples, a practical high-precision THz imaging method is demonstrated. Our method can be an effective tool for the THz nondestructive testing of composites, drugs, and some cultural heritages.

Optical soliton solutions, periodic wave solutions and complexitons of the cubic Schrödinger equation with a bounded potential

NASA Astrophysics Data System (ADS)

Yan, Xue-Wei; Tian, Shou-Fu; Dong, Min-Jie; Zou, Li

2018-01-01

In this paper, we consider the cubic Schrödinger equation with a bounded potential, which describes the propagation properties of optical soliton solutions. By employing an ansatz method, we precisely derive the bright and dark soliton solutions of the equation. Moreover, we obtain three classes of analytic periodic wave solutions expressed in terms of the Jacobi's elliptic functions including cn ,sn and dn functions. Finally, by using a tanh function method, its complexitons solutions are derived in a very natural way. It is hoped that our results can enrich the nonlinear dynamical behaviors of the cubic Schrödinger equation with a bounded potential.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions

NASA Astrophysics Data System (ADS)

Jerke, Jonathan; Poirier, Bill

2018-03-01

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy—i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted—as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions.

PubMed

Jerke, Jonathan; Poirier, Bill

2018-03-14

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy-i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted-as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2014-01-01

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

A staggered-grid convolutional differentiator for elastic wave modelling

NASA Astrophysics Data System (ADS)

Sun, Weijia; Zhou, Binzhong; Fu, Li-Yun

2015-11-01

The computation of derivatives in governing partial differential equations is one of the most investigated subjects in the numerical simulation of physical wave propagation. An analytical staggered-grid convolutional differentiator (CD) for first-order velocity-stress elastic wave equations is derived in this paper by inverse Fourier transformation of the band-limited spectrum of a first derivative operator. A taper window function is used to truncate the infinite staggered-grid CD stencil. The truncated CD operator is almost as accurate as the analytical solution, and as efficient as the finite-difference (FD) method. The selection of window functions will influence the accuracy of the CD operator in wave simulation. We search for the optimal Gaussian windows for different order CDs by minimizing the spectral error of the derivative and comparing the windows with the normal Hanning window function for tapering the CD operators. It is found that the optimal Gaussian window appears to be similar to the Hanning window function for tapering the same CD operator. We investigate the accuracy of the windowed CD operator and the staggered-grid FD method with different orders. Compared to the conventional staggered-grid FD method, a short staggered-grid CD operator achieves an accuracy equivalent to that of a long FD operator, with lower computational costs. For example, an 8th order staggered-grid CD operator can achieve the same accuracy of a 16th order staggered-grid FD algorithm but with half of the computational resources and time required. Numerical examples from a homogeneous model and a crustal waveguide model are used to illustrate the superiority of the CD operators over the conventional staggered-grid FD operators for the simulation of wave propagations.

Stable and unstable roots of ion temperature gradient driven mode using curvature modified plasma dispersion functions

NASA Astrophysics Data System (ADS)

Gültekin, Ö.; Gürcan, Ö. D.

2018-02-01

Basic, local kinetic theory of ion temperature gradient driven (ITG) mode, with adiabatic electrons is reconsidered. Standard unstable, purely oscillating as well as damped solutions of the local dispersion relation are obtained using a bracketing technique that uses the argument principle. This method requires computing the plasma dielectric function and its derivatives, which are implemented here using modified plasma dispersion functions with curvature and their derivatives, and allows bracketing/following the zeros of the plasma dielectric function which corresponds to different roots of the ITG dispersion relation. We provide an open source implementation of the derivatives of modified plasma dispersion functions with curvature, which are used in this formulation. Studying the local ITG dispersion, we find that near the threshold of instability the unstable branch is rather asymmetric with oscillating solutions towards lower wave numbers (i.e. drift waves), and damped solutions toward higher wave numbers. This suggests a process akin to inverse cascade by coupling to the oscillating branch towards lower wave numbers may play a role in the nonlinear evolution of the ITG, near the instability threshold. Also, using the algorithm, the linear wave diffusion is estimated for the marginally stable ITG mode.

Nonlocal symmetries, solitary waves and cnoidal periodic waves of the (2+1)-dimensional breaking soliton equation

NASA Astrophysics Data System (ADS)

Zou, Li; Tian, Shou-Fu; Feng, Lian-Li

2017-12-01

In this paper, we consider the (2+1)-dimensional breaking soliton equation, which describes the interaction of a Riemann wave propagating along the y-axis with a long wave along the x-axis. By virtue of the truncated Painlevé expansion method, we obtain the nonlocal symmetry, Bäcklund transformation and Schwarzian form of the equation. Furthermore, by using the consistent Riccati expansion (CRE), we prove that the breaking soliton equation is solvable. Based on the consistent tan-function expansion, we explicitly derive the interaction solutions between solitary waves and cnoidal periodic waves.

Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

NASA Technical Reports Server (NTRS)

King, H. F.; Komornicki, A.

1986-01-01

Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

Quantum mechanics of conformally and minimally coupled Friedmann-Robertson-Walker cosmology

NASA Astrophysics Data System (ADS)

Kim, Sang Pyo

1992-10-01

The expansion method by a time-dependent basis of the eigenfunctions for the space-coordinate-dependent sub-Hamiltonian is one of the most natural frameworks for quantum systems, relativistic as well as nonrelativistic. The complete set of wave functions is found in the product integral formulation, whose constants of integration are fixed by Cauchy initial data. The wave functions for the Friedmann-Robertson-Walker (FRW) cosmology conformally and minimally coupled to a scalar field with a power-law potential or a polynomial potential are expanded in terms of the eigenfunctions of the scalar field sub-Hamiltonian part. The resultant gravitational field part which is an ``intrinsic'' timelike variable-dependent matrix-valued differential equation is solved again in the product integral formulation. There are classically allowed regions for the ``intrinsic'' timelike variable depending on the scalar field quantum numbers and these regions increase accordingly as the quantum numbers increase. For a fixed large three-geometry the wave functions corresponding to the low excited (small quantum number) states of the scalar field are exponentially damped or diverging and the wave functions corresponding to the high excited (large quantum number) states are still oscillatory but become eventually exponential as the three-geometry becomes larger. Furthermore, a proposal is advanced that the wave functions exponentially damped for a large three-geometry may be interpreted as ``tunneling out'' wave functions into, and the wave functions exponentially diverging as ``tunneling in'' from, different universes with the same or different topologies, the former being interpreted as the recently proposed Hawking-Page wormhole wave functions. It is observed that there are complex as well as Euclidean actions depending on the quantum numbers of the scalar field part outside the classically allowed region both of the gravitational and scalar fields, suggesting the usefulness of complex geometry and complex trajectories. From the most general wave functions for the FRW cosmology conformally coupled to scalar field, the boundary conditions for the wormhole wave functions are modified so that the modulus of wave functions, instead of the wave functions themselves, should be exponentially damped for a large three-geometry and be regular up to some negative power of the three-geometry as the three-geometry collapses. The wave functions for the FRW cosmology minimally coupled to an inhomogeneous scalar field are similarly found in the product integral formulation. The role of a large number of the inhomogeneous modes of the scalar field is not only to increase the classically allowed regions for the gravitational part but also to provide a mechanism of the decoherence of quantum interferences between the different sizes of the universe.

Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu).

PubMed

Hou, Aiqiang; Zhou, Xiaojun; Wang, Ting; Wang, Fan

2018-05-15

Achieving both bond dissociation energies (BDEs) and their trends for the R-X bonds with R = Me, Et, i-Pr, and t-Bu reliably is nontrivial. Density functional theory (DFT) methods with traditional exchange-correlation functionals usually have large error on both the BDEs and their trends. The M06-2X functional gives rise to reliable BDEs, but the relative BDEs are determined not as accurately. More demanding approaches such as some double-hybrid functionals, for example, G4 and CCSD(T), are generally required to achieve the BDEs and their trends reliably. The fixed-node diffusion quantum Monte Carlo method (FN-DMC) is employed to calculated BDEs of these R-X bonds with X = H, CH 3 , OCH 3 , OH, and F in this work. The single Slater-Jastrow wave function is adopted as trial wave function, and pseudopotentials (PPs) developed for quantum Monte Carlo calculations are chosen. Error of these PPs is modest in wave function methods, while it is more pronounced in DFT calculations. Our results show that accuracy of BDEs with FN-DMC is similar to that of M06-2X and G4, and trends in BDEs are calculated more reliably than M06-2X. Both BDEs and trends in BDEs of these bonds are reproduced reasonably with FN-DMC. FN-DMC using PPs can thus be applied to BDEs and their trends of similar chemical bonds in larger molecules reliably and provide valuable information on properties of these molecules.

Toward the detection of gravitational waves under non-Gaussian noises I. Locally optimal statistic.

PubMed

Yokoyama, Jun'ichi

2014-01-01

After reviewing the standard hypothesis test and the matched filter technique to identify gravitational waves under Gaussian noises, we introduce two methods to deal with non-Gaussian stationary noises. We formulate the likelihood ratio function under weakly non-Gaussian noises through the Edgeworth expansion and strongly non-Gaussian noises in terms of a new method we call Gaussian mapping where the observed marginal distribution and the two-body correlation function are fully taken into account. We then apply these two approaches to Student's t-distribution which has a larger tails than Gaussian. It is shown that while both methods work well in the case the non-Gaussianity is small, only the latter method works well for highly non-Gaussian case.

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

DOE PAGES

Ophus, Colin; Rasool, Haider I.; Linck, Martin; ...

2016-11-30

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ophus, Colin; Rasool, Haider I.; Linck, Martin

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

A Study of Regional Wave Source Time Functions of Central Asian Earthquakes

NASA Astrophysics Data System (ADS)

Xie, J.; Perry, M. R.; Schult, F. R.; Wood, J.

2014-12-01

Despite the extensive use of seismic regional waves in seismic event identification and attenuation tomography, very little is known on how seismic sources radiate energy into these waves. For example, whether regional Lg wave has the same source spectrum as that of the local S has been questioned by Harr et al. and Frenkel et al. three decades ago; many current investigators assume source spectra in Lg, Sn, Pg, Pn and Lg coda waves have either the same or very similar corner frequencies, in contrast to local P and S spectra whose corner frequencies differ. The most complete information on how the finite source ruptures radiate energy into regional waves is contained in the time domain source time functions (STFs). To estimate the STFs of regional waves using the empirical Green's function (EGF) method, we have been substantially modifying a semi-automotive computer procedure to cope with the increasingly diverse and inconsistent naming patterns of new data files from the IRIS DMC. We are applying the modified procedure to many earthquakes in central Asia to study the STFs of various regional waves to see whether they have the same durations and pulse shapes, and how frequently source directivity occur. When applicable, we also examine the differences between STFs of local P and S waves and those of regional waves. The result of these analyses will be presented at the meeting.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

Complex quantum Hamilton-Jacobi equation with Bohmian trajectories: Application to the photodissociation dynamics of NOCl

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

2014-03-14

The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneouslymore » integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics.« less

A high-order time-parallel scheme for solving wave propagation problems via the direct construction of an approximate time-evolution operator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haut, T. S.; Babb, T.; Martinsson, P. G.

2015-06-16

Our manuscript demonstrates a technique for efficiently solving the classical wave equation, the shallow water equations, and, more generally, equations of the form ∂u/∂t=Lu∂u/∂t=Lu, where LL is a skew-Hermitian differential operator. The idea is to explicitly construct an approximation to the time-evolution operator exp(τL)exp(τL) for a relatively large time-step ττ. Recently developed techniques for approximating oscillatory scalar functions by rational functions, and accelerated algorithms for computing functions of discretized differential operators are exploited. Principal advantages of the proposed method include: stability even for large time-steps, the possibility to parallelize in time over many characteristic wavelengths and large speed-ups over existingmore » methods in situations where simulation over long times are required. Numerical examples involving the 2D rotating shallow water equations and the 2D wave equation in an inhomogenous medium are presented, and the method is compared to the 4th order Runge–Kutta (RK4) method and to the use of Chebyshev polynomials. The new method achieved high accuracy over long-time intervals, and with speeds that are orders of magnitude faster than both RK4 and the use of Chebyshev polynomials.« less

Finite Temperature Densities via the S-Function Method with Application to Electron Screening in Plasmas

NASA Astrophysics Data System (ADS)

Watrous, Mitchell James

1997-12-01

A new approach to the Green's-function method for the calculation of equilibrium densities within the finite temperature, Kohn-Sham formulation of density functional theory is presented, which extends the method to all temperatures. The contour of integration in the complex energy plane is chosen such that the density is given by a sum of Green's function differences evaluated at the Matsubara frequencies, rather than by the calculation and summation of Kohn-Sham single-particle wave functions. The Green's functions are written in terms of their spectral representation and are calculated as the solutions of their defining differential equations. These differential equations are boundary value problems as opposed to the standard eigenvalue problems. For large values of the complex energy, the differential equations are further simplified from second to first-order by writing the Green's functions in terms of logarithmic derivatives. An asymptotic expression for the Green's functions is derived, which allows the sum over Matsubara poles to be approximated. The method is applied to the screening of nuclei by electrons in finite temperature plasmas. To demonstrate the method's utility, and to illustrate its advantages, the results of previous wave function type calculations for protons and neon nuclei are reproduced. The method is also used to formulate a new screening model for fusion reactions in the solar core, and the predicted reaction rate enhancements factors are compared with existing models.

Target-in-the-loop beam control: basic considerations for analysis and wave-front sensing

NASA Astrophysics Data System (ADS)

Vorontsov, Mikhail A.; Kolosov, Valeriy

2005-01-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related to maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive-index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing coherent outgoing-wave propagation, and the equation describing evolution of the mutual correlation function (MCF) for the backscattered wave (return wave). The resulting evolution equation for the MCF is further simplified by use of the smooth-refractive-index approximation. This approximation permits derivation of the transport equation for the return-wave brightness function, analyzed here by the method of characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wave-front sensors that perform sensing of speckle-averaged characteristics of the wave-front phase (TIL sensors). Analysis of the wave-front phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric-turbulence-related phase aberrations. We also show that wave-front sensing results depend on the extended target shape, surface roughness, and outgoing-beam intensity distribution on the target surface. For targets with smooth surfaces and nonflat shapes, the target-induced phase can contain aberrations. The presence of target-induced aberrations in the conjugated phase may result in a deterioration of adaptive system performance.

Target-in-the-loop beam control: basic considerations for analysis and wave-front sensing.

PubMed

Vorontsov, Mikhail A; Kolosov, Valeriy

2005-01-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related to maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive-index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing coherent outgoing-wave propagation, and the equation describing evolution of the mutual correlation function (MCF) for the backscattered wave (return wave). The resulting evolution equation for the MCF is further simplified by use of the smooth-refractive-index approximation. This approximation permits derivation of the transport equation for the return-wave brightness function, analyzed here by the method of characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wave-front sensors that perform sensing of speckle-averaged characteristics of the wave-front phase (TIL sensors). Analysis of the wave-front phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric-turbulence-related phase aberrations. We also show that wave-front sensing results depend on the extended target shape, surface roughness, and outgoing-beam intensity distribution on the target surface. For targets with smooth surfaces and nonflat shapes, the target-induced phase can contain aberrations. The presence of target-induced aberrations in the conjugated phase may result in a deterioration of adaptive system performance.

Variational methods in supersymmetric lattice field theory: The vacuum sector

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duncan, A.; Meyer-Ortmanns, H.; Roskies, R.

1987-12-15

The application of variational methods to the computation of the spectrum in supersymmetric lattice theories is considered, with special attention to O(N) supersymmetric sigma models. Substantial cancellations are found between bosonic and fermionic contributions even in approximate Ansa$uml: tze for the vacuum wave function. The nonlinear limit of the linear sigma model is studied in detail, and it is shown how to construct an appropriate non-Gaussian vacuum wave function for the nonlinear model. The vacuum energy is shown to be of order unity in lattice units in the latter case, after infinite cancellations.

Study of diatomic molecules. 2: Intensities. [optical emission spectroscopy of ScO

NASA Technical Reports Server (NTRS)

Femenias, J. L.

1978-01-01

The theory of perturbations, giving the diatomic effective Hamiltonian, is used for calculating actual molecular wave functions and intensity factors involved in transitions between states arising from Hund's coupling cases a,b, intermediate a-b, and c tendency. The Herman and Wallis corrections are derived, without any knowledge of the analytical expressions of the wave functions, and generalized to transitions between electronic states with whatever symmetry and multiplicity. A general method for studying perturbed intensities is presented using primarily modern spectroscopic numerical approaches. The method is used in the study of the ScO optical emission spectrum.

Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

DOE PAGES

Blunt, Nick S.; Neuscamman, Eric

2017-11-16

We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced variation-after-response method, this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. As a result, we demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.

From plane waves to local Gaussians for the simulation of correlated periodic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Booth, George H., E-mail: george.booth@kcl.ac.uk; Tsatsoulis, Theodoros; Grüneis, Andreas, E-mail: a.grueneis@fkf.mpg.de

2016-08-28

We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of themore » basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.« less

Wave-CAIPI ViSTa: highly accelerated whole-brain direct myelin water imaging with zero-padding reconstruction.

PubMed

Wu, Zhe; Bilgic, Berkin; He, Hongjian; Tong, Qiqi; Sun, Yi; Du, Yiping; Setsompop, Kawin; Zhong, Jianhui

2018-09-01

This study introduces a highly accelerated whole-brain direct visualization of short transverse relaxation time component (ViSTa) imaging using a wave controlled aliasing in parallel imaging (CAIPI) technique, for acquisition within a clinically acceptable scan time, with the preservation of high image quality and sufficient spatial resolution, and reduced residual point spread function artifacts. Double inversion RF pulses were applied to preserve the signal from short T 1 components for directly extracting myelin water signal in ViSTa imaging. A 2D simultaneous multislice and a 3D acquisition of ViSTa images incorporating wave-encoding were used for data acquisition. Improvements brought by a zero-padding method in wave-CAIPI reconstruction were also investigated. The zero-padding method in wave-CAIPI reconstruction reduced the root-mean-square errors between the wave-encoded and Cartesian gradient echoes for all wave gradient configurations in simulation, and reduced the side-main lobe intensity ratio from 34.5 to 16% in the thin-slab in vivo ViSTa images. In a 4 × acceleration simultaneous-multislice scenario, wave-CAIPI ViSTa achieved negligible g-factors (g mean /g max  = 1.03/1.10), while retaining minimal interslice artifacts. An 8 × accelerated acquisition of 3D wave-CAIPI ViSTa imaging covering the whole brain with 1.1 × 1.1 × 3 mm 3 voxel size was achieved within 15 minutes, and only incurred a small g-factor penalty (g mean /g max  = 1.05/1.16). Whole-brain ViSTa images were obtained within 15 minutes with negligible g-factor penalty by using wave-CAIPI acquisition and zero-padding reconstruction. The proposed zero-padding method was shown to be effective in reducing residual point spread function for wave-encoded images, particularly for ViSTa. © 2018 International Society for Magnetic Resonance in Medicine.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakatsuji, Hiroshi, E-mail: h.nakatsuji@qcri.or.jp; Nakashima, Hiroyuki

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, “electronic wave functionsmore » must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science.” Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.« less

A Gauss-Newton full-waveform inversion in PML-truncated domains using scalar probing waves

NASA Astrophysics Data System (ADS)

Pakravan, Alireza; Kang, Jun Won; Newtson, Craig M.

2017-12-01

This study considers the characterization of subsurface shear wave velocity profiles in semi-infinite media using scalar waves. Using surficial responses caused by probing waves, a reconstruction of the material profile is sought using a Gauss-Newton full-waveform inversion method in a two-dimensional domain truncated by perfectly matched layer (PML) wave-absorbing boundaries. The PML is introduced to limit the semi-infinite extent of the half-space and to prevent reflections from the truncated boundaries. A hybrid unsplit-field PML is formulated in the inversion framework to enable more efficient wave simulations than with a fully mixed PML. The full-waveform inversion method is based on a constrained optimization framework that is implemented using Karush-Kuhn-Tucker (KKT) optimality conditions to minimize the objective functional augmented by PML-endowed wave equations via Lagrange multipliers. The KKT conditions consist of state, adjoint, and control problems, and are solved iteratively to update the shear wave velocity profile of the PML-truncated domain. Numerical examples show that the developed Gauss-Newton inversion method is accurate enough and more efficient than another inversion method. The algorithm's performance is demonstrated by the numerical examples including the case of noisy measurement responses and the case of reduced number of sources and receivers.

Wave propagation in a random medium

NASA Technical Reports Server (NTRS)

Lee, R. W.; Harp, J. C.

1969-01-01

A simple technique is used to derive statistical characterizations of the perturbations imposed upon a wave (plane, spherical or beamed) propagating through a random medium. The method is essentially physical rather than mathematical, and is probably equivalent to the Rytov method. The limitations of the method are discussed in some detail; in general they are restrictive only for optical paths longer than a few hundred meters, and for paths at the lower microwave frequencies. Situations treated include arbitrary path geometries, finite transmitting and receiving apertures, and anisotropic media. Results include, in addition to the usual statistical quantities, time-lagged functions, mixed functions involving amplitude and phase fluctuations, angle-of-arrival covariances, frequency covariances, and other higher-order quantities.

An Early Quantum Computing Proposal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Stephen Russell; Alexander, Francis Joseph; Barros, Kipton Marcos

The D-Wave 2X is the third generation of quantum processing created by D-Wave. NASA (with Google and USRA) and Lockheed Martin (with USC), both own D-Wave systems. Los Alamos National Laboratory (LANL) purchased a D-Wave 2X in November 2015. The D-Wave 2X processor contains (nominally) 1152 quantum bits (or qubits) and is designed to specifically perform quantum annealing, which is a well-known method for finding a global minimum of an optimization problem. This methodology is based on direct execution of a quantum evolution in experimental quantum hardware. While this can be a powerful method for solving particular kinds of problems,more » it also means that the D-Wave 2X processor is not a general computing processor and cannot be programmed to perform a wide variety of tasks. It is a highly specialized processor, well beyond what NNSA currently thinks of as an “advanced architecture.”A D-Wave is best described as a quantum optimizer. That is, it uses quantum superposition to find the lowest energy state of a system by repeated doses of power and settling stages. The D-Wave produces multiple solutions to any suitably formulated problem, one of which is the lowest energy state solution (global minimum). Mapping problems onto the D-Wave requires defining an objective function to be minimized and then encoding that function in the Hamiltonian of the D-Wave system. The quantum annealing method is then used to find the lowest energy configuration of the Hamiltonian using the current D-Wave Two, two-level, quantum processor. This is not always an easy thing to do, and the D-Wave Two has significant limitations that restrict problem sizes that can be run and algorithmic choices that can be made. Furthermore, as more people are exploring this technology, it has become clear that it is very difficult to come up with general approaches to optimization that can both utilize the D-Wave and that can do better than highly developed algorithms on conventional computers for specific applications. These are all fundamental challenges that must be overcome for the D-Wave, or similar, quantum computing technology to be broadly applicable.« less

Periodic wave, breather wave and travelling wave solutions of a (2 + 1)-dimensional B-type Kadomtsev-Petviashvili equation in fluids or plasmas

NASA Astrophysics Data System (ADS)

Hu, Wen-Qiang; Gao, Yi-Tian; Jia, Shu-Liang; Huang, Qian-Min; Lan, Zhong-Zhou

2016-11-01

In this paper, a (2 + 1)-dimensional B-type Kadomtsev-Petviashvili equation is investigated, which has been presented as a model for the shallow water wave in fluids or the electrostatic wave potential in plasmas. By virtue of the binary Bell polynomials, the bilinear form of this equation is obtained. With the aid of the bilinear form, N -soliton solutions are obtained by the Hirota method, periodic wave solutions are constructed via the Riemann theta function, and breather wave solutions are obtained according to the extended homoclinic test approach. Travelling waves are constructed by the polynomial expansion method as well. Then, the relations between soliton solutions and periodic wave solutions are strictly established, which implies the asymptotic behaviors of the periodic waves under a limited procedure. Furthermore, we obtain some new solutions of this equation by the standard extended homoclinic test approach. Finally, we give a generalized form of this equation, and find that similar analytical solutions can be obtained from the generalized equation with arbitrary coefficients.

Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

PubMed

King, Andrew W; Baskerville, Adam L; Cox, Hazel

2018-03-13

An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Analysis of wave motion in one-dimensional structures through fast-Fourier-transform-based wavelet finite element method

NASA Astrophysics Data System (ADS)

Shen, Wei; Li, Dongsheng; Zhang, Shuaifang; Ou, Jinping

2017-07-01

This paper presents a hybrid method that combines the B-spline wavelet on the interval (BSWI) finite element method and spectral analysis based on fast Fourier transform (FFT) to study wave propagation in One-Dimensional (1D) structures. BSWI scaling functions are utilized to approximate the theoretical wave solution in the spatial domain and construct a high-accuracy dynamic stiffness matrix. Dynamic reduction on element level is applied to eliminate the interior degrees of freedom of BSWI elements and substantially reduce the size of the system matrix. The dynamic equations of the system are then transformed and solved in the frequency domain through FFT-based spectral analysis which is especially suitable for parallel computation. A comparative analysis of four different finite element methods is conducted to demonstrate the validity and efficiency of the proposed method when utilized in high-frequency wave problems. Other numerical examples are utilized to simulate the influence of crack and delamination on wave propagation in 1D rods and beams. Finally, the errors caused by FFT and their corresponding solutions are presented.

Photonic band structures solved by a plane-wave-based transfer-matrix method.

PubMed

Li, Zhi-Yuan; Lin, Lan-Lan

2003-04-01

Transfer-matrix methods adopting a plane-wave basis have been routinely used to calculate the scattering of electromagnetic waves by general multilayer gratings and photonic crystal slabs. In this paper we show that this technique, when combined with Bloch's theorem, can be extended to solve the photonic band structure for 2D and 3D photonic crystal structures. Three different eigensolution schemes to solve the traditional band diagrams along high-symmetry lines in the first Brillouin zone of the crystal are discussed. Optimal rules for the Fourier expansion over the dielectric function and electromagnetic fields with discontinuities occurring at the boundary of different material domains have been employed to accelerate the convergence of numerical computation. Application of this method to an important class of 3D layer-by-layer photonic crystals reveals the superior convergency of this different approach over the conventional plane-wave expansion method.

Indirect (source-free) integration method. I. Wave-forms from geodesic generic orbits of EMRIs

NASA Astrophysics Data System (ADS)

Ritter, Patxi; Aoudia, Sofiane; Spallicci, Alessandro D. A. M.; Cordier, Stéphane

2016-12-01

The Regge-Wheeler-Zerilli (RWZ) wave-equation describes Schwarzschild-Droste black hole perturbations. The source term contains a Dirac distribution and its derivative. We have previously designed a method of integration in time domain. It consists of a finite difference scheme where analytic expressions, dealing with the wave-function discontinuity through the jump conditions, replace the direct integration of the source and the potential. Herein, we successfully apply the same method to the geodesic generic orbits of EMRI (Extreme Mass Ratio Inspiral) sources, at second order. An EMRI is a Compact Star (CS) captured by a Super-Massive Black Hole (SMBH). These are considered the best probes for testing gravitation in strong regime. The gravitational wave-forms, the radiated energy and angular momentum at infinity are computed and extensively compared with other methods, for different orbits (circular, elliptic, parabolic, including zoom-whirl).

Reflection of Lamb waves obliquely incident on the free edge of a plate.

PubMed

Santhanam, Sridhar; Demirli, Ramazan

2013-01-01

The reflection of obliquely incident symmetric and anti-symmetric Lamb wave modes at the edge of a plate is studied. Both in-plane and Shear-Horizontal (SH) reflected wave modes are spawned by an obliquely incident in-plane Lamb wave mode. Energy reflection coefficients are calculated for the reflected wave modes as a function of frequency and angle of incidence. This is done by using the method of orthogonal mode decomposition and by enforcing traction free conditions at the plate edge using the method of collocation. A PZT sensor network, affixed to an Aluminum plate, is used to experimentally verify the predictions of the analysis. Experimental results provide support for the analytically determined results. Copyright © 2012 Elsevier B.V. All rights reserved.

Phase-Locked Loop for Precisely Timed Acoustic Stimulation during Sleep

PubMed Central

Santostasi, Giovanni; Malkani, Roneil; Riedner, Brady; Bellesi, Michele; Tononi, Giulio; Paller, Ken A.; Zee, Phyllis C.

2016-01-01

Background A Brain-Computer Interface could potentially enhance the various benefits of sleep. New Method We describe a strategy for enhancing slow-wave sleep (SWS) by stimulating the sleeping brain with periodic acoustic stimuli that produce resonance in the form of enhanced slow-wave activity in the electroencephalogram (EEG). The system delivers each acoustic stimulus at a particular phase of an electrophysiological rhythm using a Phase-Locked Loop (PLL). Results The PLL is computationally economical and well suited to follow and predict the temporal behavior of the EEG during slow-wave sleep. Comparison with Existing Methods Acoustic stimulation methods may be able to enhance SWS without the risks inherent in electrical stimulation or pharmacological methods. The PLL method differs from other acoustic stimulation methods that are based on detecting a single slow wave rather than modeling slow-wave activity over an extended period of time. Conclusions By providing real-time estimates of the phase of ongoing EEG oscillations, the PLL can rapidly adjust to physiological changes, thus opening up new possibilities to study brain dynamics during sleep. Future application of these methods hold promise for enhancing sleep quality and associated daytime behavior and improving physiologic function. PMID:26617321

Spatially Resolved Measurement of the Stress Tensor in Thin Membranes Using Bending Waves

NASA Astrophysics Data System (ADS)

Waitz, Reimar; Lutz, Carolin; Nößner, Stephan; Hertkorn, Michael; Scheer, Elke

2015-04-01

The mode shape of bending waves in thin silicon and silicon-carbide membranes is measured as a function of space and time, using a phase-shift interferometer with stroboscopic light. The mode shapes hold information about all the relevant mechanical parameters of the samples, including the spatial distribution of static prestress. We present a simple algorithm to obtain a map of the lateral tensor components of the prestress, with a spatial resolution much better than the wavelength of the bending waves. The method is not limited to measuring the stress of bending waves. It is applicable in almost any situation, where the fields determining the state of the system can be measured as a function of space and time.

Fast decomposition of two ultrasound longitudinal waves in cancellous bone using a phase rotation parameter for bone quality assessment: Simulation study.

PubMed

Taki, Hirofumi; Nagatani, Yoshiki; Matsukawa, Mami; Kanai, Hiroshi; Izumi, Shin-Ichi

2017-10-01

Ultrasound signals that pass through cancellous bone may be considered to consist of two longitudinal waves, which are called fast and slow waves. Accurate decomposition of these fast and slow waves is considered to be highly beneficial in determination of the characteristics of cancellous bone. In the present study, a fast decomposition method using a wave transfer function with a phase rotation parameter was applied to received signals that have passed through bovine bone specimens with various bone volume to total volume (BV/TV) ratios in a simulation study, where the elastic finite-difference time-domain method is used and the ultrasound wave propagated parallel to the bone axes. The proposed method succeeded to decompose both fast and slow waves accurately; the normalized residual intensity was less than -19.5 dB when the specimen thickness ranged from 4 to 7 mm and the BV/TV value ranged from 0.144 to 0.226. There was a strong relationship between the phase rotation value and the BV/TV value. The ratio of the peak envelope amplitude of the decomposed fast wave to that of the slow wave increased monotonically with increasing BV/TV ratio, indicating the high performance of the proposed method in estimation of the BV/TV value in cancellous bone.

Improving the accurate assessment of a layered shear-wave velocity model using joint inversion of the effective Rayleigh wave and Love wave dispersion curves

NASA Astrophysics Data System (ADS)

Yin, X.; Xia, J.; Xu, H.

2016-12-01

Rayleigh and Love waves are two types of surface waves that travel along a free surface.Based on the assumption of horizontal layered homogenous media, Rayleigh-wave phase velocity can be defined as a function of frequency and four groups of earth parameters: P-wave velocity, SV-wave velocity, density and thickness of each layer. Unlike Rayleigh waves, Love-wave phase velocities of a layered homogenous earth model could be calculated using frequency and three groups of earth properties: SH-wave velocity, density, and thickness of each layer. Because the dispersion of Love waves is independent of P-wave velocities, Love-wave dispersion curves are much simpler than Rayleigh wave. The research of joint inversion methods of Rayleigh and Love dispersion curves is necessary. (1) This dissertation adopts the combinations of theoretical analysis and practical applications. In both lateral homogenous media and radial anisotropic media, joint inversion approaches of Rayleigh and Love waves are proposed to improve the accuracy of S-wave velocities.A 10% random white noise and a 20% random white noise are added to the synthetic dispersion curves to check out anti-noise ability of the proposed joint inversion method.Considering the influences of the anomalous layer, Rayleigh and Love waves are insensitive to those layers beneath the high-velocity layer or low-velocity layer and the high-velocity layer itself. Low sensitivities will give rise to high degree of uncertainties of the inverted S-wave velocities of these layers. Considering that sensitivity peaks of Rayleigh and Love waves separate at different frequency ranges, the theoretical analyses have demonstrated that joint inversion of these two types of waves would probably ameliorate the inverted model.The lack of surface-wave (Rayleigh or Love waves) dispersion data may lead to inaccuracy S-wave velocities through the single inversion of Rayleigh or Love waves, so this dissertation presents the joint inversion method of Rayleigh and Love waves which will improve the accuracy of S-wave velocities. Finally, a real-world example is applied to verify the accuracy and stability of the proposed joint inversion method. Keywords: Rayleigh wave; Love wave; Sensitivity analysis; Joint inversion method.

Analytical Solutions of the Schrödinger Equation for the Manning-Rosen plus Hulthén Potential Within SUSY Quantum Mechanics

NASA Astrophysics Data System (ADS)

Ahmadov, A. I.; Naeem, Maria; Qocayeva, M. V.; Tarverdiyeva, V. A.

2018-02-01

In this paper, the bound state solution of the modified radial Schrödinger equation is obtained for the Manning-Rosen plus Hulthén potential by implementing the novel improved scheme to surmount the centrifugal term. The energy eigenvalues and corresponding radial wave functions are defined for any l ≠ 0 angular momentum case via the Nikiforov-Uvarov (NU) and supersymmetric quantum mechanics (SUSYQM) methods. By using these two different methods, equivalent expressions are obtained for the energy eigenvalues, and the expression of radial wave functions transformations to each other is demonstrated. The energy levels are worked out and the corresponding normalized eigenfunctions are represented in terms of the Jacobi polynomials for arbitrary l states. A closed form of the normalization constant of the wave functions is also found. It is shown that, the energy eigenvalues and eigenfunctions are sensitive to nr radial and l orbital quantum numbers.

Wave field synthesis of a virtual source located in proximity to a loudspeaker array.

PubMed

Lee, Jung-Min; Choi, Jung-Woo; Kim, Yang-Hann

2013-09-01

For the derivation of 2.5-dimensional operator in wave field synthesis, a virtual source is assumed to be positioned far from a loudspeaker array. However, such far-field approximation inevitably results in a reproduction error when the virtual source is placed adjacent to an array. In this paper, a method is proposed to generate a virtual source close to and behind a continuous line array of loudspeakers. A driving function is derived by reducing a surface integral (Rayleigh integral) to a line integral based on the near-field assumption. The solution is then combined with the far-field formula of wave field synthesis by introducing a weighting function that can adjust the near- and far-field contribution of each driving function. This enables production of a virtual source anywhere in relation to the array. Simulations show the proposed method can reduce the reproduction error to below -18 dB, regardless of the virtual source position.

Refinements to the method of epicentral location based on surface waves from ambient seismic noise: introducing Love waves

USGS Publications Warehouse

Levshin, Anatoli L.; Barmin, Mikhail P.; Moschetti, Morgan P.; Mendoza, Carlos; Ritzwoller, Michael H.

2012-01-01

The purpose of this study is to develop and test a modification to a previous method of regional seismic event location based on Empirical Green’s Functions (EGFs) produced from ambient seismic noise. Elastic EGFs between pairs of seismic stations are determined by cross-correlating long ambient noise time-series recorded at the two stations. The EGFs principally contain Rayleigh- and Love-wave energy on the vertical and transverse components, respectively, and we utilize these signals between about 5 and 12 s period. The previous method, based exclusively on Rayleigh waves, may yield biased epicentral locations for certain event types with hypocentral depths between 2 and 5 km. Here we present theoretical arguments that show how Love waves can be introduced to reduce or potentially eliminate the bias. We also present applications of Rayleigh- and Love-wave EGFs to locate 10 reference events in the western United States. The separate Rayleigh and Love epicentral locations and the joint locations using a combination of the two waves agree to within 1 km distance, on average, but confidence ellipses are smallest when both types of waves are used.

Multi-scale and Multi-physics Numerical Methods for Modeling Transport in Mesoscopic Systems

DTIC Science & Technology

2014-10-13

function and wide band Fast multipole methods for Hankel waves. (2) a new linear scaling discontinuous Galerkin density functional theory, which provide a...inflow boundary condition for Wigner quantum transport equations. Also, a book titled "Computational Methods for Electromagnetic Phenomena...equationsin layered media with FMM for Bessel functions , Science China Mathematics, (12 2013): 2561. doi: TOTAL: 6 Number of Papers published in peer

Physical instrumental vetoes for gravitational-wave burst triggers

NASA Astrophysics Data System (ADS)

Ajith, P.; Hewitson, M.; Smith, J. R.; Grote, H.; Hild, S.; Strain, K. A.

2007-08-01

We present a robust strategy to veto certain classes of instrumental glitches that appear at the output of interferometric gravitational-wave detectors. This veto method is “physical” in the sense that, in order to veto a burst trigger, we make use of our knowledge of the coupling of different detector subsystems to the main detector output. The main idea behind this method is that the noise in an instrumental channel X can be transferred to the detector output (channel H) using the transfer function from X to H, provided the noise coupling is linear and the transfer function is unique. If a nonstationarity in channel H is causally related to one in channel X, the two have to be consistent with the transfer function. We formulate two methods for testing the consistency between the burst triggers in channel X and channel H. One method makes use of the null stream constructed from channel H and the transferred channel X, and the second involves cross correlating the two. We demonstrate the efficiency of the veto by “injecting” instrumental glitches in the hardware of the GEO 600 detector. The veto safety is demonstrated by performing gravitational-wave like hardware injections. We also show an example application of this method using 5 days of data from the fifth science run of GEO 600. The method is found to have very high veto efficiency with a very low accidental veto rate.

Effects of dust polarity and nonextensive electrons on the dust-ion acoustic solitons and double layers in earth atmosphere

NASA Astrophysics Data System (ADS)

Ghobakhloo, Marzieh; Zomorrodian, Mohammad Ebrahim; Javidan, Kurosh

2018-05-01

Propagation of dustion acoustic solitary waves (DIASWs) and double layers is discussed in earth atmosphere, using the Sagdeev potential method. The best model for distribution function of electrons in earth atmosphere is found by fitting available data on different distribution functions. The nonextensive function with parameter q = 0.58 provides the best fit on observations. Thus we analyze the propagation of localized waves in an unmagnetized plasma containing nonextensive electrons, inertial ions, and negatively/positively charged stationary dust. It is found that both compressive and rarefactive solitons as well as double layers exist depending on the sign (and the value) of dust polarity. Characters of propagated waves are described using the presented model.

Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

2010-12-01

SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

Almost analytical Karhunen-Loeve representation of irregular waves based on the prolate spheroidal wave functions

NASA Astrophysics Data System (ADS)

Lee, Gibbeum; Cho, Yeunwoo

2017-11-01

We present an almost analytical new approach to solving the matrix eigenvalue problem or the integral equation in Karhunen-Loeve (K-L) representation of random data such as irregular ocean waves. Instead of solving this matrix eigenvalue problem purely numerically, which may suffer from the computational inaccuracy for big data, first, we consider a pair of integral and differential equations, which are related to the so-called prolate spheroidal wave functions (PSWF). For the PSWF differential equation, the pair of the eigenvectors (PSWF) and eigenvalues can be obtained from a relatively small number of analytical Legendre functions. Then, the eigenvalues in the PSWF integral equation are expressed in terms of functional values of the PSWF and the eigenvalues of the PSWF differential equation. Finally, the analytically expressed PSWFs and the eigenvalues in the PWSF integral equation are used to form the kernel matrix in the K-L integral equation for the representation of exemplary wave data; ordinary irregular waves and rogue waves. We found that the present almost analytical method is better than the conventional data-independent Fourier representation and, also, the conventional direct numerical K-L representation in terms of both accuracy and computational cost. This work was supported by the National Research Foundation of Korea (NRF). (NRF-2017R1D1A1B03028299).

Optical generation of millimeter-wave pulses using a fiber Bragg grating in a fiber-optics system.

PubMed

Ye, Qing; Qu, Ronghui; Fang, Zujie

2007-04-10

A scheme is proposed to transform an optical pulse into a millimeter-wave frequency modulation pulse by using a weak fiber Bragg grating (FBG) in a fiber-optics system. The Fourier transformation method is used to obtain the required spectrum response function of the FBG for the Gaussian pulse, soliton pulse, and Lorenz shape pulse. On the condition of the first-order Born approximation of the weak fiber grating, the relation of the refractive index distribution and the spectrum response function of the FBG satisfies the Fourier transformation, and the corresponding refractive index distribution forms are obtained for single-frequency modulation and linear-frequency modulation millimeter-wave pulse generation. The performances of the designed fiber gratings are also studied by a numerical simulation method for a supershort pulse transmission.

A class of reduced-order models in the theory of waves and stability.

PubMed

Chapman, C J; Sorokin, S V

2016-02-01

This paper presents a class of approximations to a type of wave field for which the dispersion relation is transcendental. The approximations have two defining characteristics: (i) they give the field shape exactly when the frequency and wavenumber lie on a grid of points in the (frequency, wavenumber) plane and (ii) the approximate dispersion relations are polynomials that pass exactly through points on this grid. Thus, the method is interpolatory in nature, but the interpolation takes place in (frequency, wavenumber) space, rather than in physical space. Full details are presented for a non-trivial example, that of antisymmetric elastic waves in a layer. The method is related to partial fraction expansions and barycentric representations of functions. An asymptotic analysis is presented, involving Stirling's approximation to the psi function, and a logarithmic correction to the polynomial dispersion relation.

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II

NASA Technical Reports Server (NTRS)

Shertzer, J.; Temkin, A.

2003-01-01

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE) can be reduced to a 2d partial differential equation (pde), and was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation. The resultant equation can be reduced to a pair of coupled pde's, to which the finite element method can still be applied. The resultant scattering amplitudes, both singlet and triplet, as a function of angle can be calculated for various energies. The results are in excellent agreement with converged partial wave results.

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

PubMed

Plasser, Felix; Mewes, Stefanie A; Dreuw, Andreas; González, Leticia

2017-11-14

High-level multireference computations on electronically excited and charged states of tetracene are performed, and the results are analyzed using an extensive wave function analysis toolbox that has been newly implemented in the Molcas program package. Aside from verifying the strong effect of dynamic correlation, this study reveals an unexpected critical influence of the atomic orbital basis set. It is shown that different polarized double-ζ basis sets produce significantly different results for energies, densities, and overall wave functions, with the best performance obtained for the atomic natural orbital (ANO) basis set by Pierloot et al. Strikingly, the ANO basis set not only reproduces the energies but also performs exceptionally well in terms of describing the diffuseness of the different states and of their attachment/detachment densities. This study, thus, not only underlines the fact that diffuse basis functions are needed for an accurate description of the electronic wave functions but also shows that, at least for the present example, it is enough to include them implicitly in the contraction scheme.

Propagation of Electron Acoustic Soliton, Periodic and Shock Waves in Dissipative Plasma with a q-Nonextensive Electron Velocity Distribution

NASA Astrophysics Data System (ADS)

El-Hanbaly, A. M.; El-Shewy, E. K.; Elgarayhi, A.; Kassem, A. I.

2015-11-01

The nonlinear properties of small amplitude electron-acoustic (EA) solitary and shock waves in a homogeneous system of unmagnetized collisionless plasma with nonextensive distribution for hot electrons have been investigated. A reductive perturbation method used to obtain the Kadomstev-Petviashvili-Burgers equation. Bifurcation analysis has been discussed for non-dissipative system in the absence of Burgers term and reveals different classes of the traveling wave solutions. The obtained solutions are related to periodic and soliton waves and their behavior are shown graphically. In the presence of the Burgers term, the EXP-function method is used to solve the Kadomstev-Petviashvili-Burgers equation and the obtained solution is related to shock wave. The obtained results may be helpful in better conception of waves propagation in various space plasma environments as well as in inertial confinement fusion laboratory plasmas.

Extension of the frequency-domain pFFT method for wave structure interaction in finite depth

NASA Astrophysics Data System (ADS)

Teng, Bin; Song, Zhi-jie

2017-06-01

To analyze wave interaction with a large scale body in the frequency domain, a precorrected Fast Fourier Transform (pFFT) method has been proposed for infinite depth problems with the deep water Green function, as it can form a matrix with Toeplitz and Hankel properties. In this paper, a method is proposed to decompose the finite depth Green function into two terms, which can form matrices with the Toeplitz and a Hankel properties respectively. Then, a pFFT method for finite depth problems is developed. Based on the pFFT method, a numerical code pFFT-HOBEM is developed with the discretization of high order elements. The model is validated, and examinations on the computing efficiency and memory requirement of the new method have also been carried out. It shows that the new method has the same advantages as that for infinite depth.

Phase-shift parametrization and extraction of asymptotic normalization constants from elastic-scattering data

NASA Astrophysics Data System (ADS)

Ramírez Suárez, O. L.; Sparenberg, J.-M.

2017-09-01

We introduce a simplified effective-range function for charged nuclei, related to the modified K matrix but differing from it in several respects. Negative-energy zeros of this function correspond to bound states. Positive-energy zeros correspond to resonances and "echo poles" appearing in elastic-scattering phase-shifts, while its poles correspond to multiple-of-π phase shifts. Padé expansions of this function allow one to parametrize phase shifts on large energy ranges and to calculate resonance and bound-state properties in a very simple way, independently of any potential model. The method is first tested on a d -wave 12C+α potential model. It is shown to lead to a correct estimate of the subthreshold-bound-state asymptotic normalization constant (ANC) starting from the elastic-scattering phase shifts only. Next, the 12C+α experimental p -wave and d -wave phase shifts are analyzed. For the d wave, the relatively large error bars on the phase shifts do not allow one to improve the ANC estimate with respect to existing methods. For the p wave, a value agreeing with the 12C(6Li,d )16O transfer-reaction measurement and with the recent remeasurement of the 16Nβ -delayed α decay is obtained, with improved accuracy. However, the method displays two difficulties: the results are sensitive to the Padé-expansion order and the simplest fits correspond to an imaginary ANC, i.e., to a negative-energy "echo pole," the physical meaning of which is still debatable.

A correction function method for the wave equation with interface jump conditions

NASA Astrophysics Data System (ADS)

Abraham, David S.; Marques, Alexandre Noll; Nave, Jean-Christophe

2018-01-01

In this paper a novel method to solve the constant coefficient wave equation, subject to interface jump conditions, is presented. In general, such problems pose issues for standard finite difference solvers, as the inherent discontinuity in the solution results in erroneous derivative information wherever the stencils straddle the given interface. Here, however, the recently proposed Correction Function Method (CFM) is used, in which correction terms are computed from the interface conditions, and added to affected nodes to compensate for the discontinuity. In contrast to existing methods, these corrections are not simply defined at affected nodes, but rather generalized to a continuous function within a small region surrounding the interface. As a result, the correction function may be defined in terms of its own governing partial differential equation (PDE) which may be solved, in principle, to arbitrary order of accuracy. The resulting scheme is not only arbitrarily high order, but also robust, having already seen application to Poisson problems and the heat equation. By extending the CFM to this new class of PDEs, the treatment of wave interface discontinuities in homogeneous media becomes possible. This allows, for example, for the straightforward treatment of infinitesimal source terms and sharp boundaries, free of staircasing errors. Additionally, new modifications to the CFM are derived, allowing compatibility with explicit multi-step methods, such as Runge-Kutta (RK4), without a reduction in accuracy. These results are then verified through numerous numerical experiments in one and two spatial dimensions.

What Density Functional Theory could do for Quantum Information

NASA Astrophysics Data System (ADS)

Mattsson, Ann

2015-03-01

The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Arterial wave intensity and ventricular-arterial coupling by vascular ultrasound: rationale and methods for the automated analysis of forwards and backwards running waves.

PubMed

Rakebrandt, F; Palombo, C; Swampillai, J; Schön, F; Donald, A; Kozàkovà, M; Kato, K; Fraser, A G

2009-02-01

Wave intensity (WI) in the circulation is estimated noninvasively as the product of instantaneous changes in pressure and velocity. We recorded diameter as a surrogate for pressure, and velocity in the right common carotid artery using an Aloka SSD-5500 ultrasound scanner. We developed automated software, applying the water hammer equation to obtain local wave speed from the slope of a pressure/velocity loop during early systole to separate net WI into individual forwards and backwards-running waves. A quality index was developed to test for noisy data. The timing, duration, peak amplitude and net energy of separated WI components were measured in healthy subjects with a wide age range. Age and arterial stiffness were independent predictors of local wave speed, whereas backwards-travelling waves correlated more strongly with ventricular systolic function than with age-related changes in arterial stiffness. Separated WI offers detailed insight into ventricular-arterial interactions that may be useful for assessing the relative contributions of ventricular and vascular function to wave travel.

An annular superposition integral for axisymmetric radiators

PubMed Central

Kelly, James F.; McGough, Robert J.

2007-01-01

A fast integral expression for computing the nearfield pressure is derived for axisymmetric radiators. This method replaces the sum of contributions from concentric annuli with an exact double integral that converges much faster than methods that evaluate the Rayleigh-Sommerfeld integral or the generalized King integral. Expressions are derived for plane circular pistons using both continuous wave and pulsed excitations. Several commonly used apodization schemes for the surface velocity distribution are considered, including polynomial functions and a “smooth piston” function. The effect of different apodization functions on the spectral content of the wave field is explored. Quantitative error and time comparisons between the new method, the Rayleigh-Sommerfeld integral, and the generalized King integral are discussed. At all error levels considered, the annular superposition method achieves a speed-up of at least a factor of 4 relative to the point-source method and a factor of 3 relative to the generalized King integral without increasing the computational complexity. PMID:17348500

3D Crust and Uppermost Mantle Structure beneath Tian Shan Region from ambient noise and earthquake surface waves

NASA Astrophysics Data System (ADS)

Xiao, X.; Wen, L.

2017-12-01

As a typical active intracontinental mountain range in Central Asia, Tian Shan Mt serves as the prototype in studying geodynamic processes and mechanism of intracontinental mountain building. We study 3D crust and the uppermost mantle structure beneath Tian Shan region using ambient noise and earthquake surface waves. Our dataset includes vertical component records of 62 permanent broadband seismic stations operated by the Earthquake Administration of China. Firstly, we calculate two-year stacked Cross-Correlation Functions (CCFs) of ambient noise records between the stations. The CCFs are treated as the Empirical Green's Functions (EGFs) of each station pair, from which we measured phase velocities of fundamental-mode Rayleigh wave in the period of 3-40 s using a frequency-time analysis method. Secondly, we collect surface wave data from tele-seismic events with Mw > 5.5 and depth shallower than 200 km and measure phase velocities of the fundamental-mode of Rayleigh wave in the period of 30-150 s using a two-station method. Finally, we combine the phase velocity measurements from ambient noise and earthquake surface waves, obtain lateral isotropic phase velocity maps at different periods based on tomography and invert a 3D Vsv model of crust and uppermost mantle down to about 150 km using a Monte Carlo Inversion method. We will discuss our inversion results in detail, as well as their implications to the tectonics in the region.

Monitoring volcanic activity using correlation patterns between infrasound and ground motion

NASA Astrophysics Data System (ADS)

Ichihara, M.; Takeo, M.; Yokoo, A.; Oikawa, J.; Ohminato, T.

2012-02-01

This paper presents a simple method to distinguish infrasonic signals from wind noise using a cross-correlation function of signals from a microphone and a collocated seismometer. The method makes use of a particular feature of the cross-correlation function of vertical ground motion generated by infrasound, and the infrasound itself. Contribution of wind noise to the correlation function is effectively suppressed by separating the microphone and the seismometer by several meters because the correlation length of wind noise is much shorter than wavelengths of infrasound. The method is applied to data from two recent eruptions of Asama and Shinmoe-dake volcanoes, Japan, and demonstrates that the method effectively detects not only the main eruptions, but also minor activity generating weak infrasound hardly visible in the wave traces. In addition, the correlation function gives more information about volcanic activity than infrasound alone, because it reflects both features of incident infrasonic and seismic waves. Therefore, a graphical presentation of temporal variation in the cross-correlation function enables one to see qualitative changes of eruptive activity at a glance. This method is particularly useful when available sensors are limited, and will extend the utility of a single microphone and seismometer in monitoring volcanic activity.

Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x) = Ax{sup 2α} + Bx{sup 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al Sdran, N.; Najran University, Faculty of Sciences and Arts, Najran; Maiz, F., E-mail: fethimaiz@gmail.com

2016-06-15

The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x) = Ax{sup 2α} + Bx{sup 2}, (A>0, B<0), with (α = 2) for quadratic, (α =3) for sextic and (α =4) for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x) bymore » a piecewise-linear potential v(x), while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.« less

Multidimensional fractional Schrödinger equation

NASA Astrophysics Data System (ADS)

Rodrigues, M. M.; Vieira, N.

2012-11-01

This work is intended to investigate the multi-dimensional space-time fractional Schrödinger equation of the form (CDt0+αu)(t,x) = iħ/2m(C∇βu)(t,x), with ħ the Planck's constant divided by 2π, m is the mass and u(t,x) is a wave function of the particle. Here (CDt0+α,C∇β are operators of the Caputo fractional derivatives, where α ∈]0,1] and β ∈]1,2]. The wave function is obtained using Laplace and Fourier transforms methods and a symbolic operational form of solutions in terms of the Mittag-Leffler functions is exhibited. It is presented an expression for the wave function and for the quantum mechanical probability density. Using Banach fixed point theorem, the existence and uniqueness of solutions is studied for this kind of fractional differential equations.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Toward the detection of gravitational waves under non-Gaussian noises I. Locally optimal statistic

PubMed Central

YOKOYAMA, Jun’ichi

2014-01-01

After reviewing the standard hypothesis test and the matched filter technique to identify gravitational waves under Gaussian noises, we introduce two methods to deal with non-Gaussian stationary noises. We formulate the likelihood ratio function under weakly non-Gaussian noises through the Edgeworth expansion and strongly non-Gaussian noises in terms of a new method we call Gaussian mapping where the observed marginal distribution and the two-body correlation function are fully taken into account. We then apply these two approaches to Student’s t-distribution which has a larger tails than Gaussian. It is shown that while both methods work well in the case the non-Gaussianity is small, only the latter method works well for highly non-Gaussian case. PMID:25504231

The FLAME-slab method for electromagnetic wave scattering in aperiodic slabs

NASA Astrophysics Data System (ADS)

Mansha, Shampy; Tsukerman, Igor; Chong, Y. D.

2017-12-01

The proposed numerical method, "FLAME-slab," solves electromagnetic wave scattering problems for aperiodic slab structures by exploiting short-range regularities in these structures. The computational procedure involves special difference schemes with high accuracy even on coarse grids. These schemes are based on Trefftz approximations, utilizing functions that locally satisfy the governing differential equations, as is done in the Flexible Local Approximation Method (FLAME). Radiation boundary conditions are implemented via Fourier expansions in the air surrounding the slab. When applied to ensembles of slab structures with identical short-range features, such as amorphous or quasicrystalline lattices, the method is significantly more efficient, both in runtime and in memory consumption, than traditional approaches. This efficiency is due to the fact that the Trefftz functions need to be computed only once for the whole ensemble.

Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics

NASA Astrophysics Data System (ADS)

Wang, Yu; Chou, Chia-Chun

2018-05-01

The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering.

Green's function and Bloch theory for the analysis of the dynamic response of a periodically supported beam to a moving load

NASA Astrophysics Data System (ADS)

Lassoued, R.; Lecheheb, M.; Bonnet, G.

2012-08-01

This paper describes an analytical method for the wave field induced by a moving load on a periodically supported beam. The Green's function for an Euler beam without support is evaluated by using the direct integration. Afterwards, it introduces the supports into the model established by using the superposition principle which states that the response from all the sleeper points and from the external point force add up linearly to give a total response. The periodicity of the supports is described by Bloch's theorem. The homogeneous system thus obtained represents a linear differential equation which governs rail response. It is initially solved in the homogeneous case, and it admits a no null solution if its determinant is null, this permits the establishment the dispersion equation to Bloch waves and wave bands. The Bloch waves and dispersion curves contain all the physics of the dynamic problem and the wave field induced by a dynamic load applied to the system is finally obtained by decomposition into Bloch waves, similarly to the usual decomposition into dynamic modes on a finite structure. The method is applied to obtain the field induced by a load moving at constant velocity on a thin beam supported by periodic elastic supports.

Waveform inversion of acoustic waves for explosion yield estimation

DOE PAGES

Kim, K.; Rodgers, A. J.

2016-07-08

We present a new waveform inversion technique to estimate the energy of near-surface explosions using atmospheric acoustic waves. Conventional methods often employ air blast models based on a homogeneous atmosphere, where the acoustic wave propagation effects (e.g., refraction and diffraction) are not taken into account, and therefore, their accuracy decreases with increasing source-receiver distance. In this study, three-dimensional acoustic simulations are performed with a finite difference method in realistic atmospheres and topography, and the modeled acoustic Green's functions are incorporated into the waveform inversion for the acoustic source time functions. The strength of the acoustic source is related to explosionmore » yield based on a standard air blast model. The technique was applied to local explosions (<10 km) and provided reasonable yield estimates (<~30% error) in the presence of realistic topography and atmospheric structure. In conclusion, the presented method can be extended to explosions recorded at far distance provided proper meteorological specifications.« less

Waveform inversion of acoustic waves for explosion yield estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, K.; Rodgers, A. J.

We present a new waveform inversion technique to estimate the energy of near-surface explosions using atmospheric acoustic waves. Conventional methods often employ air blast models based on a homogeneous atmosphere, where the acoustic wave propagation effects (e.g., refraction and diffraction) are not taken into account, and therefore, their accuracy decreases with increasing source-receiver distance. In this study, three-dimensional acoustic simulations are performed with a finite difference method in realistic atmospheres and topography, and the modeled acoustic Green's functions are incorporated into the waveform inversion for the acoustic source time functions. The strength of the acoustic source is related to explosionmore » yield based on a standard air blast model. The technique was applied to local explosions (<10 km) and provided reasonable yield estimates (<~30% error) in the presence of realistic topography and atmospheric structure. In conclusion, the presented method can be extended to explosions recorded at far distance provided proper meteorological specifications.« less

A numerical solution method for acoustic radiation from axisymmetric bodies

NASA Technical Reports Server (NTRS)

Caruthers, John E.; Raviprakash, G. K.

1995-01-01

A new and very efficient numerical method for solving equations of the Helmholtz type is specialized for problems having axisymmetric geometry. It is then demonstrated by application to the classical problem of acoustic radiation from a vibrating piston set in a stationary infinite plane. The method utilizes 'Green's Function Discretization', to obtain an accurate resolution of the waves using only 2-3 points per wave. Locally valid free space Green's functions, used in the discretization step, are obtained by quadrature. Results are computed for a range of grid spacing/piston radius ratios at a frequency parameter, omega R/c(sub 0), of 2 pi. In this case, the minimum required grid resolution appears to be fixed by the need to resolve a step boundary condition at the piston edge rather than by the length scale imposed by the wave length of the acoustic radiation. It is also demonstrated that a local near-field radiation boundary procedure allows the domain to be truncated very near the radiating source with little effect on the solution.

N+6Li system with flexible cluster wave function

NASA Astrophysics Data System (ADS)

Stubeda, D. J.; Fujiwara, Y.; Tang, Y. C.

1982-12-01

The n+6Li and p+6Li systems are studied with the single-channel resonating-group method. The 6Li internal wave function used is either a single translationally-invariant harmonic-oscillator shell-model function or a superposition of two such functions. The result shows that the main features of this system do not depend sensitively on which of these functions is employed, although significant differences in cross-section values do appear at backward angles. The fit to experimental data is only fair, indicating that the present calculation should be refined by including the N+6Li*(3+) inelastic channel, by taking into better account d+α clustering in 6Li, by carefully considering the effect of specific distortion, and by, perhaps, also adopting a noncentral nucleon-nucleon potential in the formulation. NUCLEAR REACTIONS 6Li(p, p), 6Li(n, n) calculated phase shifts and σ(θ). Resonating-group method with complex-generator-coordinate technique.

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

PubMed

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Okabayashi, Norio; Peronio, Angelo; Giessibl, Franz J.; Paulsson, Magnus

2017-08-01

We describe a first-principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density functional theory with a localized basis set, where the wave functions in the vacuum gap are computed by propagating the localized-basis wave functions into the gap using a real-space grid. Constant-height STM images are computed using Bardeen's approximation method, including averaging over the reciprocal space. We consider copper adatoms and single CO molecules adsorbed on Cu(111), scanned with a single-atom copper tip with and without CO functionalization. The calculated images agree with state-of-the-art experiments, where the atomic structure of the tip apex is determined by AFM. The comparison further allows for detailed interpretation of the STM images.

Mapping Shear Zones, Faults, and Crustal Deformation Fabric With Receiver Functions

NASA Astrophysics Data System (ADS)

Schulte-Pelkum, V.; Mahan, K. H.

2014-12-01

Dipping faults, shear zones, and pervasive anisotropic crustal fabric due to deformation are all capable of generating strong near-station mode conversions of teleseismic body waves, even for weak (a few percent) velocity anisotropy. These conversions can be found using the receiver function technique. Dipping foliation and dipping isotropic velocity contrasts can occur in isolation or together in deformed crust. Both generate receiver function arrivals that have a characteristic periodicity with azimuth. Different fixed azimuthal phase shifts between radial and tangential component receiver functions distinguish dipping or tilted structure and fabric from horizontal axis anisotropy. We demonstrate a method that uses these characteristics to map geologically relevant information such as strike and depth of foliation of dipping isotropic velocity contrasts and of horizontal symmetry axis anisotropy contrasts. The method uses waveforms without matching them via forward modeling, which makes choices such as slow versus fast axis symmetry and isotropic dip versus anisotropic axis tilt unnecessary. It also does not use shear wave splitting of the converted waves, which is more difficult to isolate. We show results from the continental U.S. and Canada and from the collision zones in the Himalaya and Tibetan Plateau and Taiwan. We discuss interpretation of our results in the light of recent laboratory measurements of deformed crustal rocks and contributions to the seismic signal from individual minerals such as micas, amphiboles, and quartz. Our observations are connected to geological ground truth by using structural maps and sample anisotropy determined using electron backscatter diffraction from exhumed deep crust in the Athabasca granulite province to predict the seismic signal from present-day deep crust. We also discuss the reconciliation of measurements from anisotropic receiver functions, surface waves, and split shear waves.

High-frequency Rayleigh-wave method

USGS Publications Warehouse

Xia, J.; Miller, R.D.; Xu, Y.; Luo, Y.; Chen, C.; Liu, J.; Ivanov, J.; Zeng, C.

2009-01-01

High-frequency (???2 Hz) Rayleigh-wave data acquired with a multichannel recording system have been utilized to determine shear (S)-wave velocities in near-surface geophysics since the early 1980s. This overview article discusses the main research results of high-frequency surface-wave techniques achieved by research groups at the Kansas Geological Survey and China University of Geosciences in the last 15 years. The multichannel analysis of surface wave (MASW) method is a non-invasive acoustic approach to estimate near-surface S-wave velocity. The differences between MASW results and direct borehole measurements are approximately 15% or less and random. Studies show that simultaneous inversion with higher modes and the fundamental mode can increase model resolution and an investigation depth. The other important seismic property, quality factor (Q), can also be estimated with the MASW method by inverting attenuation coefficients of Rayleigh waves. An inverted model (S-wave velocity or Q) obtained using a damped least-squares method can be assessed by an optimal damping vector in a vicinity of the inverted model determined by an objective function, which is the trace of a weighted sum of model-resolution and model-covariance matrices. Current developments include modeling high-frequency Rayleigh-waves in near-surface media, which builds a foundation for shallow seismic or Rayleigh-wave inversion in the time-offset domain; imaging dispersive energy with high resolution in the frequency-velocity domain and possibly with data in an arbitrary acquisition geometry, which opens a door for 3D surface-wave techniques; and successfully separating surface-wave modes, which provides a valuable tool to perform S-wave velocity profiling with high-horizontal resolution. ?? China University of Geosciences (Wuhan) and Springer-Verlag GmbH 2009.

On the importance of local orbitals using second energy derivatives for d and f electrons

NASA Astrophysics Data System (ADS)

Karsai, Ferenc; Tran, Fabien; Blaha, Peter

2017-11-01

The all-electron linearized augmented plane wave (LAPW) methods are among the most accurate to solve the Kohn-Sham equations of density functional theory for periodic solids. In the LAPW methods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in Fourier series. Recently, Michalicek et al. (2013) reported an analysis of the so-called linearization error, which is inherent to the basis functions inside the spheres, and advocated the use of local orbital basis functions involving the second energy derivative of the radial part (HDLO). In the present work, we report the implementation of such basis functions into the WIEN2k code, and discuss in detail the improvement in terms of accuracy. From our tests, which involve atoms from the whole periodic table, it is concluded that for ground-state properties (e.g., equilibrium volume) the use of HDLO is necessary only for atoms with d or f electrons in the valence and large atomic spheres. For unoccupied states which are not too high above the Fermi energy, HDLO systematically improve the band structure, which may be of importance for the calculation of optical properties.

Three-wave resonant interactions: Multi-dark-dark-dark solitons, breathers, rogue waves, and their interactions and dynamics

NASA Astrophysics Data System (ADS)

Zhang, Guoqiang; Yan, Zhenya; Wen, Xiao-Yong

2018-03-01

We investigate three-wave resonant interactions through both the generalized Darboux transformation method and numerical simulations. Firstly, we derive a simple multi-dark-dark-dark-soliton formula through the generalized Darboux transformation. Secondly, we use the matrix analysis method to avoid the singularity of transformed potential functions and to find the general nonsingular breather solutions. Moreover, through a limit process, we deduce the general rogue wave solutions and give a classification by their dynamics including bright, dark, four-petals, and two-peaks rogue waves. Ever since the coexistence of dark soliton and rogue wave in non-zero background, their interactions naturally become a quite appealing topic. Based on the N-fold Darboux transformation, we can derive the explicit solutions to depict their interactions. Finally, by performing extensive numerical simulations we can predict whether these dark solitons and rogue waves are stable enough to propagate. These results can be available for several physical subjects such as fluid dynamics, nonlinear optics, solid state physics, and plasma physics.

Breathers, quasi-periodic and travelling waves for a generalized ?-dimensional Yu-Toda-Sasa-Fukayama equation in fluids

NASA Astrophysics Data System (ADS)

Hu, Wen-Qiang; Gao, Yi-Tian; Zhao, Chen; Jia, Shu-Liang; Lan, Zhong-Zhou

2017-07-01

Under investigation in this paper is a generalized ?-dimensional Yu-Toda-Sasa-Fukayama equation for the interfacial wave in a two-layer fluid or the elastic quasi-plane wave in a liquid lattice. By virtue of the binary Bell polynomials, bilinear form of this equation is obtained. With the help of the bilinear form, N-soliton solutions are obtained via the Hirota method, and a bilinear Bäcklund transformation is derived to verify the integrability. Homoclinic breather waves are obtained according to the homoclinic test approach, which is not only the space-periodic breather but also the time-periodic breather via the graphic analysis. Via the Riemann theta function, quasi one-periodic waves are constructed, which can be viewed as a superposition of the overlapping solitary waves, placed one period apart. Finally, soliton-like, periodical triangle-type, rational-type and solitary bell-type travelling waves are obtained by means of the polynomial expansion method.

A boundary integral approach to the scattering of nonplanar acoustic waves by rigid bodies

NASA Technical Reports Server (NTRS)

Gallman, Judith M.; Myers, M. K.; Farassat, F.

1990-01-01

The acoustic scattering of an incident wave by a rigid body can be described by a singular Fredholm integral equation of the second kind. This equation is derived by solving the wave equation using generalized function theory, Green's function for the wave equation in unbounded space, and the acoustic boundary condition for a perfectly rigid body. This paper will discuss the derivation of the wave equation, its reformulation as a boundary integral equation, and the solution of the integral equation by the Galerkin method. The accuracy of the Galerkin method can be assessed by applying the technique outlined in the paper to reproduce the known pressure fields that are due to various point sources. From the analysis of these simpler cases, the accuracy of the Galerkin solution can be inferred for the scattered pressure field caused by the incidence of a dipole field on a rigid sphere. The solution by the Galerkin technique can then be applied to such problems as a dipole model of a propeller whose pressure field is incident on a rigid cylinder. This is the groundwork for modeling the scattering of rotating blade noise by airplane fuselages.

Landau damping of Langmuir twisted waves with kappa distributed electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arshad, Kashif, E-mail: kashif.arshad.butt@gmail.com; Aman-ur-Rehman; Mahmood, Shahzad

2015-11-15

The kinetic theory of Landau damping of Langmuir twisted modes is investigated in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the Langmuir twisted waves in a nonthermal plasma. The strong damping effects of the Langmuir twisted waves at wavelengths approaching Debye length are also obtained by using an exact numerical method and aremore » illustrated graphically. The damping rates of the planar Langmuir waves are found to be larger than the twisted Langmuir waves in plasmas which shows opposite behavior as depicted in Fig. 3 by J. T. Mendoça [Phys. Plasmas 19, 112113 (2012)].« less

A Quadriparametric Model to Describe the Diversity of Waves Applied to Hormonal Data.

PubMed

Abdullah, Saman; Bouchard, Thomas; Klich, Amna; Leiva, Rene; Pyper, Cecilia; Genolini, Christophe; Subtil, Fabien; Iwaz, Jean; Ecochard, René

2018-05-01

Even in normally cycling women, hormone level shapes may widely vary between cycles and between women. Over decades, finding ways to characterize and compare cycle hormone waves was difficult and most solutions, in particular polynomials or splines, do not correspond to physiologically meaningful parameters. We present an original concept to characterize most hormone waves with only two parameters. The modelling attempt considered pregnanediol-3-alpha-glucuronide (PDG) and luteinising hormone (LH) levels in 266 cycles (with ultrasound-identified ovulation day) in 99 normally fertile women aged 18 to 45. The study searched for a convenient wave description process and carried out an extended search for the best fitting density distribution. The highly flexible beta-binomial distribution offered the best fit of most hormone waves and required only two readily available and understandable wave parameters: location and scale. In bell-shaped waves (e.g., PDG curves), early peaks may be fitted with a low location parameter and a low scale parameter; plateau shapes are obtained with higher scale parameters. I-shaped, J-shaped, and U-shaped waves (sometimes the shapes of LH curves) may be fitted with high scale parameter and, respectively, low, high, and medium location parameter. These location and scale parameters will be later correlated with feminine physiological events. Our results demonstrate that, with unimodal waves, complex methods (e.g., functional mixed effects models using smoothing splines, second-order growth mixture models, or functional principal-component- based methods) may be avoided. The use, application, and, especially, result interpretation of four-parameter analyses might be advantageous within the context of feminine physiological events. Schattauer GmbH.

Multiplane wave imaging increases signal-to-noise ratio in ultrafast ultrasound imaging.

PubMed

Tiran, Elodie; Deffieux, Thomas; Correia, Mafalda; Maresca, David; Osmanski, Bruno-Felix; Sieu, Lim-Anna; Bergel, Antoine; Cohen, Ivan; Pernot, Mathieu; Tanter, Mickael

2015-11-07

Ultrafast imaging using plane or diverging waves has recently enabled new ultrasound imaging modes with improved sensitivity and very high frame rates. Some of these new imaging modalities include shear wave elastography, ultrafast Doppler, ultrafast contrast-enhanced imaging and functional ultrasound imaging. Even though ultrafast imaging already encounters clinical success, increasing even more its penetration depth and signal-to-noise ratio for dedicated applications would be valuable. Ultrafast imaging relies on the coherent compounding of backscattered echoes resulting from successive tilted plane waves emissions; this produces high-resolution ultrasound images with a trade-off between final frame rate, contrast and resolution. In this work, we introduce multiplane wave imaging, a new method that strongly improves ultrafast images signal-to-noise ratio by virtually increasing the emission signal amplitude without compromising the frame rate. This method relies on the successive transmissions of multiple plane waves with differently coded amplitudes and emission angles in a single transmit event. Data from each single plane wave of increased amplitude can then be obtained, by recombining the received data of successive events with the proper coefficients. The benefits of multiplane wave for B-mode, shear wave elastography and ultrafast Doppler imaging are experimentally demonstrated. Multiplane wave with 4 plane waves emissions yields a 5.8  ±  0.5 dB increase in signal-to-noise ratio and approximately 10 mm in penetration in a calibrated ultrasound phantom (0.7 d MHz(-1) cm(-1)). In shear wave elastography, the same multiplane wave configuration yields a 2.07  ±  0.05 fold reduction of the particle velocity standard deviation and a two-fold reduction of the shear wave velocity maps standard deviation. In functional ultrasound imaging, the mapping of cerebral blood volume results in a 3 to 6 dB increase of the contrast-to-noise ratio in deep structures of the rodent brain.

Shear wave speed recovery in transient elastography and supersonic imaging using propagating fronts

NASA Astrophysics Data System (ADS)

McLaughlin, Joyce; Renzi, Daniel

2006-04-01

Transient elastography and supersonic imaging are promising new techniques for characterizing the elasticity of soft tissues. Using this method, an 'ultrafast imaging' system (up to 10 000 frames s-1) follows in real time the propagation of a low frequency shear wave. The displacement of the propagating shear wave is measured as a function of time and space. The objective of this paper is to develop and test algorithms whose ultimate product is images of the shear wave speed of tissue mimicking phantoms. The data used in the algorithms are the front of the propagating shear wave. Here, we first develop techniques to find the arrival time surface given the displacement data from a transient elastography experiment. The arrival time surface satisfies the Eikonal equation. We then propose a family of methods, called distance methods, to solve the inverse Eikonal equation: given the arrival times of a propagating wave, find the wave speed. Lastly, we explain why simple inversion schemes for the inverse Eikonal equation lead to large outliers in the wave speed and numerically demonstrate that the new scheme presented here does not have any large outliers. We exhibit two recoveries using these methods: one is with synthetic data; the other is with laboratory data obtained by Mathias Fink's group (the Laboratoire Ondes et Acoustique, ESPCI, Université Paris VII).

Rogue wave and a pair of resonance stripe solitons to a reduced (3+1)-dimensional Jimbo-Miwa equation

NASA Astrophysics Data System (ADS)

Zhang, Xiaoen; Chen, Yong

2017-11-01

In this paper, a combination of stripe soliton and lump soliton is discussed to a reduced (3+1)-dimensional Jimbo-Miwa equation, in which such solution gives rise to two different excitation phenomena: fusion and fission. Particularly, a new combination of positive quadratic functions and hyperbolic functions is considered, and then a novel nonlinear phenomenon is explored. Via this method, a pair of resonance kink stripe solitons and rogue wave is studied. Rogue wave is triggered by the interaction between lump soliton and a pair of resonance kink stripe solitons. It is exciting that rogue wave must be attached to the stripe solitons from its appearing to disappearing. The whole progress is completely symmetry, the rogue wave starts itself from one stripe soliton and lose itself in another stripe soliton. The dynamic properties of the interaction between one stripe soliton and lump soliton, rogue wave are discussed by choosing appropriate parameters.

Simulation of 2D Waves in Circular Membrane Using Excel Spreadsheet with Visual Basic for Teaching Activity

NASA Astrophysics Data System (ADS)

Eso, R.; Safiuddin, L. O.; Agusu, L.; Arfa, L. M. R. F.

2018-04-01

We propose a teaching instrument demonstrating the circular membrane waves using the excel interactive spreadsheets with the Visual Basic for Application (VBA) programming. It is based on the analytic solution of circular membrane waves involving Bessel function. The vibration modes and frequencies are determined by using Bessel approximation and initial conditions. The 3D perspective based on the spreadsheets functions and facilities has been explored to show the 3D moving objects in transitional or rotational processes. This instrument is very useful both in teaching activity and learning process of wave physics. Visualizing of the vibration of waves in the circular membrane which is showing a very clear manner of m and n vibration modes of the wave in a certain frequency has been compared and matched to the experimental result using resonance method. The peak of deflection varies in time if the initial condition was working and have the same pattern with matlab simulation in zero initial velocity

Kinetic study of ion acoustic twisted waves with kappa distributed electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arshad, Kashif, E-mail: kashif.arshad.butt@gmail.com; Aman-ur-Rehman, E-mail: amansadiq@gmail.com; Mahmood, Shahzad, E-mail: shahzadm100@gmail.com

2016-05-15

The kinetic theory of Landau damping of ion acoustic twisted modes is developed in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons and Maxwellian ions. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the ion acoustic twisted waves in a non-thermal plasma. The strong damping effects of ion acoustic twisted waves at low values of temperature ratio of electrons and ions aremore » also obtained by using exact numerical method and illustrated graphically, where the weak damping wave theory fails to explain the phenomenon properly. The obtained results of Landau damping rates of the twisted ion acoustic wave are discussed at different values of azimuthal wave number and non-thermal parameter kappa for electrons.« less

Using level set based inversion of arrival times to recover shear wave speed in transient elastography and supersonic imaging

NASA Astrophysics Data System (ADS)

McLaughlin, Joyce; Renzi, Daniel

2006-04-01

Transient elastography and supersonic imaging are promising new techniques for characterizing the elasticity of soft tissues. Using this method, an 'ultrafast imaging' system (up to 10 000 frames s-1) follows in real time the propagation of a low-frequency shear wave. The displacement of the propagating shear wave is measured as a function of time and space. Here we develop a fast level set based algorithm for finding the shear wave speed from the interior positions of the propagating front. We compare the performance of level curve methods developed here and our previously developed (McLaughlin J and Renzi D 2006 Shear wave speed recovery in transient elastography and supersonic imaging using propagating fronts Inverse Problems 22 681-706) distance methods. We give reconstruction examples from synthetic data and from data obtained from a phantom experiment accomplished by Mathias Fink's group (the Laboratoire Ondes et Acoustique, ESPCI, Université Paris VII).

Three-dimensional Fréchet sensitivity kernels for electromagnetic wave propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strickland, C. E.; Johnson, T. C.; Odom, R. I.

2015-08-28

Electromagnetic imaging methods are useful tools for monitoring subsurface changes in pore-fluid content and the associated changes in electrical permittivity and conductivity. The most common method for georadar tomography uses a high frequency ray-theoretic approximation that is valid when material variations are sufficiently small relative to the wavelength of the propagating wave. Georadar methods, however, often utilize electromagnetic waves that propagate within heterogeneous media at frequencies where ray theory may not be applicable. In this paper we describe the 3-D Fréchet sensitivity kernels for EM wave propagation. Various data functional types are formulated that consider all three components of themore » electric wavefield and incorporate near-, intermediate-, and far-field contributions. We show that EM waves exhibit substantial variations for different relative source-receiver component orientations. The 3-D sensitivities also illustrate out-of-plane effects that are not captured in 2-D sensitivity kernels and can influence results obtained using 2-D inversion methods to image structures that are in reality 3-D.« less

WaveAR: A software tool for calculating parameters for water waves with incident and reflected components

NASA Astrophysics Data System (ADS)

Landry, Blake J.; Hancock, Matthew J.; Mei, Chiang C.; García, Marcelo H.

2012-09-01

The ability to determine wave heights and phases along a spatial domain is vital to understanding a wide range of littoral processes. The software tool presented here employs established Stokes wave theory and sampling methods to calculate parameters for the incident and reflected components of a field of weakly nonlinear waves, monochromatic at first order in wave slope and propagating in one horizontal dimension. The software calculates wave parameters over an entire wave tank and accounts for reflection, weak nonlinearity, and a free second harmonic. Currently, no publicly available program has such functionality. The included MATLAB®-based open source code has also been compiled for Windows®, Mac® and Linux® operating systems. An additional companion program, VirtualWave, is included to generate virtual wave fields for WaveAR. Together, the programs serve as ideal analysis and teaching tools for laboratory water wave systems.

The effects of core-reflected waves on finite fault inversion with teleseismic body wave data

NASA Astrophysics Data System (ADS)

Qian, Y.; Ni, S.; Wei, S.

2016-12-01

Reliable estimation of rupture processes for a large earthquake is valuable for post-seismic rescue, tsunami alert, seismotectonic studies, as well as earthquake physics. Finite-fault inversion has been widely accepted to reconstruct the spatial-temporal distribution of rupture processes, which can be obtained by individual or jointly inversion of seismic, geodetic and tsunami data sets. Among the above observations, teleseismic (30° 90°) body waves, usually P and SH waves, have been used extensively in such inversions because their propagation are well understood and readily available for large earthquakes with good coverages of slowness and azimuth. However, finite fault inversion methods usually assume turning P and SH waves without inclusion of core-reflected waves when calculating the synthetic waveforms, which may result in systematic error in finite-fault inversions. For the core-reflected SH wave ScS, it is expected to be strong due to total reflection from Core-Mantle-Boundary. Moreover, the time interval between direct S and ScS could be smaller than the duration of large earthquakes for large epicentral distances. In order to improve the accuracy of finite fault inversion with teleseismic body waves, we develop a procedure named multitel3 to compute Greens' functions that contain both turning waves (P, pP, sP, S, sS et al.) and core-reflected phases (PcP and ScS) and apply it to finite fault inversions. This ray-based method can rapidly calculate teleseismic body wave synthetics with flexibility for path calibration of 3D mantle structure. The new Green's function is plugged into finite fault inversion package to replace the original Green's function with only turning P and SH waves. With the 2008 Mw7.9 Wenchuan earthquake as example, a series of numerical tests conducted on synthetic data are used to assess the performance of our approach. We also explore this new procedure's stability when there are discrepancies between the parameters of input model and the priori information of inverse model, such as strike, dip of finite fault and so on. With the quantified code, we apply it to study rupture process of the 2016 Mw7.8 Sumatra earthquake.

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

PubMed

Höfener, Sebastian; Gomes, André Severo Pereira; Visscher, Lucas

2012-01-28

In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)] as special cases. This formulation, which is based on the time-averaged quasi-energy formalism, makes use of the variation Lagrangian techniques to allow the use of non-variational (in particular: coupled cluster) wave-function-based methods. We show how, in the time-independent limit, we naturally obtain expressions for the ground-state DFT-in-DFT and WFT-in-DFT embedding via a local potential. We furthermore provide working equations for the special case in which coupled cluster theory is used to obtain the density and excitation energies of the active subsystem. A sample application is given to demonstrate the method. © 2012 American Institute of Physics

Accurate calibration of waveform data measured by the Plasma Wave Experiment on board the ARASE satellite

NASA Astrophysics Data System (ADS)

Kitahara, M.; Katoh, Y.; Hikishima, M.; Kasahara, Y.; Matsuda, S.; Kojima, H.; Ozaki, M.; Yagitani, S.

2017-12-01

The Plasma Wave Experiment (PWE) is installed on board the ARASE satellite to measure the electric field in the frequency range from DC to 10 MHz, and the magnetic field in the frequency range from a few Hz to 100 kHz using two dipole wire-probe antennas (WPT) and three magnetic search coils (MSC), respectively. In particular, the Waveform Capture (WFC), one of the receivers of the PWE, can detect electromagnetic field waveform in the frequency range from a few Hz to 20 kHz. The Software-type Wave Particle Interaction Analyzer (S-WPIA) is installed on the ARASE satellite to measure the energy exchange between plasma waves and particles. Since S-WPIA uses the waveform data measured by WFC to calculate the relative phase angle between the wave magnetic field and velocity of energetic electrons, the high-accuracy is required to calibration of both amplitude and phase of the waveform data. Generally, the calibration procedure of the signal passed through a receiver consists of three steps; the transformation into spectra, the calibration by the transfer function of a receiver, and the inverse transformation of the calibrated spectra into the time domain. Practically, in order to reduce the side robe effect, a raw data is filtered by a window function in the time domain before applying Fourier transform. However, for the case that a first order differential coefficient of the phase transfer function of the system is not negligible, the phase of the window function convoluted into the calibrated spectra is shifted differently at each frequency, resulting in a discontinuity in the time domain of the calibrated waveform data. To eliminate the effect of the phase shift of a window function, we suggest several methods to calibrate a waveform data accurately and carry out simulations assuming simple sinusoidal waves as an input signal and using transfer functions of WPT, MSC, and WFC obtained in pre-flight tests. In consequence, we conclude that the following two methods can reduce an error contaminated through the calibration to less than 0.1 % of amplitude of input waves; (1) a Turkey-type window function with a flat top region of one-third of the window length and (2) modification of the window function for each frequency by referring the estimation of the phase shift due to the first order differential coefficient from the transfer functions.

Numerical Calculation of Gravity-Capillary Interfacial Waves of Finite Amplitude,

DTIC Science & Technology

1980-02-26

corresponding to n=2. The erical scheme appears to be more efficient than the numerical work of Schwartz and Vanden-Broeck shows Padd table method since the...waves are studied. A generalization of Wilton’s ripples for interfacial waves is presented. I. INTRODUCTION that all variables become dimensionless. We...then recast these series irrotational. Thus, we define stream functions # and as Padd apDroxlmants. High accuracy solutions were 02 and potential

Applications of the ETEM for obtaining optical soliton solutions for the Lakshmanan-Porsezian-Daniel model

NASA Astrophysics Data System (ADS)

Manafian, Jalil; Foroutan, Mohammadreza; Guzali, Aref

2017-11-01

This paper examines the effectiveness of an integration scheme which is called the extended trial equation method (ETEM) for solving a well-known nonlinear equation of partial differential equations (PDEs). In this respect, the Lakshmanan-Porsezian-Daniel (LPD) equation with Kerr and power laws of nonlinearity which describes higher-order dispersion, full nonlinearity and spatiotemporal dispersion is considered, and as an achievement, a series of exact travelling-wave solutions for the aforementioned equation is formally extracted. Explicit new exact solutions are derived in different form such as dark solitons, bright solitons, solitary wave, periodic solitary wave, rational function, and elliptic function solutions of LPD equation. The movement of obtained solutions is shown graphically, which helps to understand the physical phenomena of this optical soliton equation. Many other such types of nonlinear equations arising in basic fabric of communications network technology and nonlinear optics can also be solved by this method.

Orbital stability of periodic traveling wave solutions for the Kawahara equation

NASA Astrophysics Data System (ADS)

de Andrade, Thiago Pinguello; Cristófani, Fabrício; Natali, Fábio

2017-05-01

In this paper, we investigate the orbital stability of periodic traveling waves for the Kawahara equation. We prove that the periodic traveling wave, under certain conditions, minimizes a convenient functional by using an adaptation of the method developed by Grillakis et al. [J. Funct. Anal. 74, 160-197 (1987)]. The required spectral properties to ensure the orbital stability are obtained by knowing the positiveness of the Fourier transform of the associated periodic wave established by Angulo and Natali [SIAM J. Math. Anal. 40, 1123-1151 (2008)].

Offshore remote sensing of the ocean by stereo vision systems

NASA Astrophysics Data System (ADS)

Gallego, Guillermo; Shih, Ping-Chang; Benetazzo, Alvise; Yezzi, Anthony; Fedele, Francesco

2014-05-01

In recent years, remote sensing imaging systems for the measurement of oceanic sea states have attracted renovated attention. Imaging technology is economical, non-invasive and enables a better understanding of the space-time dynamics of ocean waves over an area rather than at selected point locations of previous monitoring methods (buoys, wave gauges, etc.). We present recent progress in space-time measurement of ocean waves using stereo vision systems on offshore platforms, which focus on sea states with wavelengths in the range of 0.01 m to 1 m. Both traditional disparity-based systems and modern elevation-based ones are presented in a variational optimization framework: the main idea is to pose the stereoscopic reconstruction problem of the surface of the ocean in a variational setting and design an energy functional whose minimizer is the desired temporal sequence of wave heights. The functional combines photometric observations as well as spatial and temporal smoothness priors. Disparity methods estimate the disparity between images as an intermediate step toward retrieving the depth of the waves with respect to the cameras, whereas elevation methods estimate the ocean surface displacements directly in 3-D space. Both techniques are used to measure ocean waves from real data collected at offshore platforms in the Black Sea (Crimean Peninsula, Ukraine) and the Northern Adriatic Sea (Venice coast, Italy). Then, the statistical and spectral properties of the resulting oberved waves are analyzed. We show the advantages and disadvantages of the presented stereo vision systems and discuss furure lines of research to improve their performance in critical issues such as the robustness of the camera calibration in spite of undesired variations of the camera parameters or the processing time that it takes to retrieve ocean wave measurements from the stereo videos, which are very large datasets that need to be processed efficiently to be of practical usage. Multiresolution and short-time approaches would improve efficiency and scalability of the techniques so that wave displacements are obtained in feasible times.

High lateral resolution exploration using surface waves from noise records

NASA Astrophysics Data System (ADS)

Chávez-García, Francisco José Yokoi, Toshiaki

2016-04-01

Determination of the shear-wave velocity structure at shallow depths is a constant necessity in engineering or environmental projects. Given the sensitivity of Rayleigh waves to shear-wave velocity, subsoil structure exploration using surface waves is frequently used. Methods such as the spectral analysis of surface waves (SASW) or multi-channel analysis of surface waves (MASW) determine phase velocity dispersion from surface waves generated by an active source recorded on a line of geophones. Using MASW, it is important that the receiver array be as long as possible to increase the precision at low frequencies. However, this implies that possible lateral variations are discarded. Hayashi and Suzuki (2004) proposed a different way of stacking shot gathers to increase lateral resolution. They combined strategies used in MASW with the common mid-point (CMP) summation currently used in reflection seismology. In their common mid-point with cross-correlation method (CMPCC), they cross-correlate traces sharing CMP locations before determining phase velocity dispersion. Another recent approach to subsoil structure exploration is based on seismic interferometry. It has been shown that cross-correlation of a diffuse field, such as seismic noise, allows the estimation of the Green's Function between two receivers. Thus, a virtual-source seismic section may be constructed from the cross-correlation of seismic noise records obtained in a line of receivers. In this paper, we use the seismic interferometry method to process seismic noise records obtained in seismic refraction lines of 24 geophones, and analyse the results using CMPCC to increase the lateral resolution of the results. Cross-correlation of the noise records allows reconstructing seismic sections with virtual sources at each receiver location. The Rayleigh wave component of the Green's Functions is obtained with a high signal-to-noise ratio. Using CMPCC analysis of the virtual-source seismic lines, we are able to identify lateral variations of phase velocity inside the seismic line, and increase the lateral resolution compared with results of conventional analysis.

Interictal Epileptiform Discharges (IEDs) classification in EEG data of epilepsy patients

NASA Astrophysics Data System (ADS)

Puspita, J. W.; Soemarno, G.; Jaya, A. I.; Soewono, E.

2017-12-01

Interictal Epileptiform Dischargers (IEDs), which consists of spike waves and sharp waves, in human electroencephalogram (EEG) are characteristic signatures of epilepsy. Spike waves are characterized by a pointed peak with a duration of 20-70 ms, while sharp waves has a duration of 70-200 ms. The purpose of the study was to classify spike wave and sharp wave of EEG data of epilepsy patients using Backpropagation Neural Network. The proposed method consists of two main stages: feature extraction stage and classification stage. In the feature extraction stage, we use frequency, amplitude and statistical feature, such as mean, standard deviation, and median, of each wave. The frequency values of the IEDs are very sensitive to the selection of the wave baseline. The selected baseline must contain all data of rising and falling slopes of the IEDs. Thus, we have a feature that is able to represent the type of IEDs, appropriately. The results show that the proposed method achieves the best classification results with the recognition rate of 93.75 % for binary sigmoid activation function and learning rate of 0.1.

Rapid Monte Carlo Simulation of Gravitational Wave Galaxies

NASA Astrophysics Data System (ADS)

Breivik, Katelyn; Larson, Shane L.

2015-01-01

With the detection of gravitational waves on the horizon, astrophysical catalogs produced by gravitational wave observatories can be used to characterize the populations of sources and validate different galactic population models. Efforts to simulate gravitational wave catalogs and source populations generally focus on population synthesis models that require extensive time and computational power to produce a single simulated galaxy. Monte Carlo simulations of gravitational wave source populations can also be used to generate observation catalogs from the gravitational wave source population. Monte Carlo simulations have the advantes of flexibility and speed, enabling rapid galactic realizations as a function of galactic binary parameters with less time and compuational resources required. We present a Monte Carlo method for rapid galactic simulations of gravitational wave binary populations.

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

PubMed

Bircher, Martin P; Rothlisberger, Ursula

2018-06-12

Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well.

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory.

PubMed

Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera

2016-04-12

The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown to be able to reproduce the potential energy surface of the chromium dimer accurately. However, for modest active space sizes, it was later shown that different definitions of the zeroth-order Hamiltonian have a large impact on the results. In this work, we revisit the system for the third time with multiconfigurational perturbation theory, now in order to increase the active space of the reference wave function. This reduces the impact of the choice of zeroth-order Hamiltonian and improves the shape of the potential energy surface significantly. We conclude by comparing our results of the dissocation energy and vibrational spectrum to those obtained from several highly accurate multiconfigurational methods and experiment. For a meaningful comparison, we used the extrapolation to the complete basis set for all methods involved.

Thunder-induced ground motions: 1. Observations

NASA Astrophysics Data System (ADS)

Lin, Ting-L.; Langston, Charles A.

2009-04-01

Acoustic pressure from thunder and its induced ground motions were investigated using a small array consisting of five three-component short-period surface seismometers, a three-component borehole seismometer, and five infrasound microphones. We used the array to constrain wave parameters of the incident acoustic and seismic waves. The incident slowness differences between acoustic pressure and ground motions suggest that ground reverberations were first initiated somewhat away from the array. Using slowness inferred from ground motions is preferable to obtain the seismic source parameters. We propose a source equalization procedure for acoustic/seismic deconvolution to generate the time domain transfer function, a procedure similar to that of obtaining teleseismic earthquake receiver functions. The time domain transfer function removes the incident pressure time history from the seismogram. An additional vertical-to-radial ground motion transfer function was used to identify the Rayleigh wave propagation mode of induced seismic waves complementing that found using the particle motions and amplitude variations in the borehole. The initial motions obtained by the time domain transfer functions suggest a low Poisson's ratio for the near-surface layer. The acoustic-to-seismic transfer functions show a consistent reverberation series at frequencies near 5 Hz. This gives an empirical measure of site resonance that depends on the ratio of the layer velocity to layer thickness for earthquake P and S waves. The time domain transfer function approach by transferring a spectral division into the time domain provides an alternative method for studying acoustic-to-seismic coupling.

Large-amplitude hydromagnetic waves in collisionless relativistic plasma - Exact solution for the fast-mode magnetoacoustic wave

NASA Technical Reports Server (NTRS)

Barnes, A.

1983-01-01

An exact nonlinear solution is found to the relativistic kinetic and electrodynamic equations (in their hydromagnetic limit) that describes the large-amplitude fast-mode magnetoacoustic wave propagating normal to the magnetic field in a collisionless, previously uniform plasma. It is pointed out that a wave of this kind will be generated by transverse compression of any collisionless plasma. The solution is in essence independent of the detailed form of the particle momentum distribution functions. The solution is obtained, in part, through the method of characteristics; the wave exhibits the familiar properties of steepening and shock formation. A detailed analysis is given of the ultrarelativistic limit of this wave.

Estimation of near-surface shear-wave velocity by inversion of Rayleigh waves

USGS Publications Warehouse

Xia, J.; Miller, R.D.; Park, C.B.

1999-01-01

The shear-wave (S-wave) velocity of near-surface materials (soil, rocks, pavement) and its effect on seismic-wave propagation are of fundamental interest in many groundwater, engineering, and environmental studies. Rayleigh-wave phase velocity of a layered-earth model is a function of frequency and four groups of earth properties: P-wave velocity, S-wave velocity, density, and thickness of layers. Analysis of the Jacobian matrix provides a measure of dispersion-curve sensitivity to earth properties. S-wave velocities are the dominant influence on a dispersion curve in a high-frequency range (>5 Hz) followed by layer thickness. An iterative solution technique to the weighted equation proved very effective in the high-frequency range when using the Levenberg-Marquardt and singular-value decomposition techniques. Convergence of the weighted solution is guaranteed through selection of the damping factor using the Levenberg-Marquardt method. Synthetic examples demonstrated calculation efficiency and stability of inverse procedures. We verify our method using borehole S-wave velocity measurements.Iterative solutions to the weighted equation by the Levenberg-Marquardt and singular-value decomposition techniques are derived to estimate near-surface shear-wave velocity. Synthetic and real examples demonstrate the calculation efficiency and stability of the inverse procedure. The inverse results of the real example are verified by borehole S-wave velocity measurements.

SEISMIC SOURCE SCALING AND DISCRIMINATION IN DIVERSE TECTONIC ENVIRONMENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abercrombie, R E; Mayeda, K; Walter, W R

2007-07-10

The objectives of this study are to improve low-magnitude regional seismic discrimination by performing a thorough investigation of earthquake source scaling using diverse, high-quality datasets from varied tectonic regions. Local-to-regional high-frequency discrimination requires an estimate of how earthquakes scale with size. Walter and Taylor (2002) developed the MDAC (Magnitude and Distance Amplitude Corrections) method to empirically account for these effects through regional calibration. The accuracy of these corrections has a direct impact on our ability to identify clandestine explosions in the broad regional areas characterized by low seismicity. Unfortunately our knowledge of source scaling at small magnitudes (i.e., m{sub b}more » < {approx}4.0) is poorly resolved. It is not clear whether different studies obtain contradictory results because they analyze different earthquakes, or because they use different methods. Even in regions that are well studied, such as test sites or areas of high seismicity, we still rely on empirical scaling relations derived from studies taken from half-way around the world at inter-plate regions. We investigate earthquake sources and scaling from different tectonic settings, comparing direct and coda wave analysis methods. We begin by developing and improving the two different methods, and then in future years we will apply them both to each set of earthquakes. Analysis of locally recorded, direct waves from events is intuitively the simplest way of obtaining accurate source parameters, as these waves have been least affected by travel through the earth. But there are only a limited number of earthquakes that are recorded locally, by sufficient stations to give good azimuthal coverage, and have very closely located smaller earthquakes that can be used as an empirical Green's function (EGF) to remove path effects. In contrast, coda waves average radiation from all directions so single-station records should be adequate, and previous work suggests that the requirements for the EGF event are much less stringent. We can study more earthquakes using the coda-wave methods, while using direct wave methods for the best recorded subset of events so as to investigate any differences between the results of the two approaches. Finding 'perfect' EGF events for direct wave analysis is difficult, as is ascertaining the quality of a particular EGF event. We develop a multi-taper method to obtain time-domain source-time-functions by frequency division. If an earthquake and EGF event pair are able to produce a clear, time-domain source pulse then we accept the EGF event. We then model the spectral (amplitude) ratio to determine source parameters from both direct P and S waves. We use the well-recorded sequence of aftershocks of the M5 Au Sable Forks, NY, earthquake to test the method and also to obtain some of the first accurate source parameters for small earthquakes in eastern North America. We find that the stress drops are high, confirming previous work suggesting that intraplate continental earthquakes have higher stress drops than events at plate boundaries. We simplify and improve the coda wave analysis method by calculating spectral ratios between different sized earthquakes. We first compare spectral ratio performance between local and near-regional S and coda waves in the San Francisco Bay region for moderate-sized events. The average spectral ratio standard deviations using coda are {approx}0.05 to 0.12, roughly a factor of 3 smaller than direct S-waves for 0.2 < f < 15.0 Hz. Also, direct wave analysis requires collocated pairs of earthquakes whereas the event-pairs (Green's function and target events) can be separated by {approx}25 km for coda amplitudes without any appreciable degradation. We then apply coda spectral ratio method to the 1999 Hector Mine mainshock (M{sub w} 7.0, Mojave Desert) and its larger aftershocks. We observe a clear departure from self-similarity, consistent with previous studies using similar regional datasets.« less

A complete active space valence bond method with nonorthogonal orbitals

NASA Astrophysics Data System (ADS)

Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi

1997-12-01

A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built from nonorthogonal orbitals, each strongly localized on a single atom. Nonorthogonal complete active space SCF orbitals are constructed by Ruedenberg's projected localization procedure so that they have maximal overlaps with the corresponding minimum basis set of atomic orbitals of the free-atoms. The valence bond structures which are composed of such nonorthogonal quasiatomic orbitals constitute the wave function closest to the concept of the oldest and most simple valence bond method. The method is applied to benzene, butadiene, hydrogen, and methane molecules and compared to the previously proposed complete active space valence bond approach with orthogonal orbitals. The results demonstrate the validity of the method as a powerful tool for describing the electronic structure of various molecules.

Calculation of broadband time histories of ground motion: Comparison of methods and validation using strong-ground motion from the 1994 Northridge earthquake

USGS Publications Warehouse

Hartzell, S.; Harmsen, S.; Frankel, A.; Larsen, S.

1999-01-01

This article compares techniques for calculating broadband time histories of ground motion in the near field of a finite fault by comparing synthetics with the strong-motion data set for the 1994 Northridge earthquake. Based on this comparison, a preferred methodology is presented. Ground-motion-simulation techniques are divided into two general methods: kinematic- and composite-fault models. Green's functions of three types are evaluated: stochastic, empirical, and theoretical. A hybrid scheme is found to give the best fit to the Northridge data. Low frequencies ( 1 Hz) are calculated using a composite-fault model with a fractal subevent size distribution and stochastic, bandlimited, white-noise Green's functions. At frequencies below 1 Hz, theoretical elastic-wave-propagation synthetics introduce proper seismic-phase arrivals of body waves and surface waves. The 3D velocity structure more accurately reproduces record durations for the deep sedimentary basin structures found in the Los Angeles region. At frequencies above 1 Hz, scattering effects become important and wave propagation is more accurately represented by stochastic Green's functions. A fractal subevent size distribution for the composite fault model ensures an ??-2 spectral shape over the entire frequency band considered (0.1-20 Hz).

Precise real-time polarization measurement of terahertz electromagnetic waves by a spinning electro-optic sensor.

PubMed

Yasumatsu, Naoya; Watanabe, Shinichi

2012-02-01

We propose and develop a method to quickly and precisely determine the polarization direction of coherent terahertz electromagnetic waves generated by femtosecond laser pulses. The measurement system consists of a conventional terahertz time-domain spectroscopy system with the electro-optic (EO) sampling method, but we add a new functionality in the EO crystal which is continuously rotating with the angular frequency ω. We find a simple yet useful formulation of the EO signal as a function of the crystal orientation, which enables a lock-in-like detection of both the electric-field amplitude and the absolute polarization direction of the terahertz waves with respect to the probe laser pulse polarization direction at the same time. The single measurement finishes around two periods of the crystal rotations (∼21 ms), and we experimentally prove that the accuracy of the polarization measurement does not suffer from the long-term amplitude fluctuation of the terahertz pulses. Distribution of the measured polarization directions by repeating the measurements is excellently fitted by a gaussian distribution function with a standard deviation of σ = 0.56°. The developed technique is useful for the fast direct determination of the polarization state of the terahertz electromagnetic waves for polarization imaging applications as well as the precise terahertz Faraday or Kerr rotation spectroscopy.

Novel modeling technique for the stator of traveling wave ultrasonic motors.

PubMed

Pons, José L; Rodríguez, Humberto; Ceres, Ramón; Calderón, Leopoldo

2003-11-01

Traveling wave ultrasonic motors (TWUM) are a promising type of piezoelectric transducers, which are based on the friction transmission of mechanical propagating waves. These waves are excited on the stator by using high Q piezoelectric ceramics. This article presents a modeling strategy, which allows for a quick and precise modal and forced analysis of the stator of TWUM. First-order shear deformation laminated plate theory is applied to annular subdomains (super-elements) of the stator. In addition to shear deformations, the model takes into account the effect of rotary inertia, the stiffness contribution of the teeth, and the linear varying thickness of the stator. Moreover, the formulation considers a more realistic function for the electric field inside the piezoelectric ceramic, i.e., a linear function, instead of the generally assumed constant electric field. The Ritz method is used to find an approximated solution for the dynamic equations. Finally, the modal response is obtained and compared against the results from classical simplified models and the finite element method. Thus, the high accuracy and short computation times of the novel strategy were demonstrated.

Gaussian-windowed frame based method of moments formulation of surface-integral-equation for extended apertures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shlivinski, A., E-mail: amirshli@ee.bgu.ac.il; Lomakin, V., E-mail: vlomakin@eng.ucsd.edu

2016-03-01

Scattering or coupling of electromagnetic beam-field at a surface discontinuity separating two homogeneous or inhomogeneous media with different propagation characteristics is formulated using surface integral equation, which are solved by the Method of Moments with the aid of the Gabor-based Gaussian window frame set of basis and testing functions. The application of the Gaussian window frame provides (i) a mathematically exact and robust tool for spatial-spectral phase-space formulation and analysis of the problem; (ii) a system of linear equations in a transmission-line like form relating mode-like wave objects of one medium with mode-like wave objects of the second medium; (iii)more » furthermore, an appropriate setting of the frame parameters yields mode-like wave objects that blend plane wave properties (as if solving in the spectral domain) with Green's function properties (as if solving in the spatial domain); and (iv) a representation of the scattered field with Gaussian-beam propagators that may be used in many large (in terms of wavelengths) systems.« less

Construction of CASCI-type wave functions for very large active spaces.

PubMed

Boguslawski, Katharina; Marti, Konrad H; Reiher, Markus

2011-06-14

We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on the density-matrix renormalization group (DMRG) algorithm that provides the necessary information in terms of the eigenstates of the reduced density matrices to calculate the coefficient of any basis state in the many-particle Hilbert space. Since the dimension of the Hilbert space scales binomially with the size of the active space, a sophisticated Monte Carlo sampling routine is employed. This sampling algorithm can also construct such configuration-interaction-type wave functions from any other type of tensor network states. The configuration-interaction information obtained serves several purposes. It yields a qualitatively correct description of the molecule's electronic structure, it allows us to analyze DMRG wave functions converged for the same molecular system but with different parameter sets (e.g., different numbers of active-system (block) states), and it can be considered a balanced reference for the application of a subsequent standard multi-reference configuration-interaction method.

The scotopic electroretinogram of the sugar glider related to histological features of its retina.

PubMed

Akula, James D; Esdaille, Tricia M; Caffé, A Romeo; Naarendorp, Franklin

2011-11-01

The flash electroretinogram (ERG) was used to characterize the scotopic retinal function in a marsupial. Key parameter values of the a- and b-waves of adult male sugar gliders, Petaurus breviceps breviceps, elicited with ganzfeld flashes were determined under dark- and light-adapted conditions. Using standard histological methods, the thicknesses of the major layers of the retina were assessed to provide insight into the nature of the ERG responses. The ERG and histological results were compared to corresponding data for placental C57Bl/6 mice to establish whether the functional retinal specialization that underlies scotopic visual function in a marsupial parallels that of a placental mouse. The sensitivity of the a-wave assessed with the Lamb and Pugh (Invest Ophthalmol Vis Sci 47:5138-5152, 2006) "model" and that of the b-wave assessed with standard methods were lower in the sugar glider compared to the mouse. The thickness of the sugar glider retina was two-third of that of the mouse. The high-intensity flash ERG of the sugar glider substantially differed in shape from that of the mouse reflecting perhaps structural and functional differences between the two species at the level of the inner retina.

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

3D Numerical Simulation of the Wave and Current Loads on a Truss Foundation of the Offshore Wind Turbine During the Extreme Typhoon Event

NASA Astrophysics Data System (ADS)

Lin, C. W.; Wu, T. R.; Chuang, M. H.; Tsai, Y. L.

2015-12-01

The wind in Taiwan Strait is strong and stable which offers an opportunity to build offshore wind farms. However, frequently visited typhoons and strong ocean current require more attentions on the wave force and local scour around the foundation of the turbine piles. In this paper, we introduce an in-house, multi-phase CFD model, Splash3D, for solving the flow field with breaking wave, strong turbulent, and scour phenomena. Splash3D solves Navier-Stokes Equation with Large-Eddy Simulation (LES) for the fluid domain, and uses volume of fluid (VOF) with piecewise linear interface reconstruction (PLIC) method to describe the break free-surface. The waves were generated inside the computational domain by internal wave maker with a mass-source function. This function is designed to adequately simulate the wave condition under observed extreme events based on JONSWAP spectrum and dispersion relationship. Dirichlet velocity boundary condition is assigned at the upper stream boundary to induce the ocean current. At the downstream face, the sponge-layer method combined with pressure Dirichlet boundary condition is specified for dissipating waves and conducting current out of the domain. Numerical pressure gauges are uniformly set on the structure surface to obtain the force distribution on the structure. As for the local scour around the foundation, we developed Discontinuous Bi-viscous Model (DBM) for the development of the scour hole. Model validations were presented as well. The force distribution under observed irregular wave condition was extracted by the irregular-surface force extraction (ISFE) method, which provides a fast and elegant way to integrate the force acting on the surface of irregular structure. From the Simulation results, we found that the total force is mainly induced by the impinging waves, and the force from the ocean current is about 2 order of magnitude smaller than the wave force. We also found the dynamic pressure, wave height, and the projection area of the structure are the main factors to the total force. Detailed results and discussion are presented as well.

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

NASA Astrophysics Data System (ADS)

Brückner, Charlotte; Engels, Bernd

2017-01-01

Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fields.

PubMed

Zhu, Hong-Ming; Chen, Jin-Wang; Pan, Xiao-Yin; Sahni, Viraht

2014-01-14

We derive via the interaction "representation" the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field-the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement - the uniform electron gas - the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.

Rayleigh wave behavior in functionally graded magneto-electro-elastic material

NASA Astrophysics Data System (ADS)

Ezzin, Hamdi; Mkaoir, Mohamed; Amor, Morched Ben

2017-12-01

Piezoelectric-piezomagnetic functionally graded materials, with a gradual change of the mechanical and electromagnetic properties have greatly applying promises. Based on the ordinary differential equation and stiffness matrix methods, a dynamic solution is presented for the propagation of the wave on a semi-infinite piezomagnetic substrate covered with a functionally graded piezoelectric material (FGPM) layer. The materials properties are assumed to vary in the direction of the thickness according to a known variation law. The phase and group velocity of the Rayleigh wave is numerically calculated for the magneto-electrically open and short cases, respectively. The effect of gradient coefficients on the phase velocity, group velocity, coupled magneto-electromechanical factor, on the stress fields, the magnetic potential and the mechanical displacement are discussed, respectively. Illustration is achieved on the hetero-structure PZT-5A/CoFe2O4; the obtained results are especially useful in the design of high-performance acoustic surface devices and accurately prediction of the Rayleigh wave propagation behavior.

Method of and apparatus for determining deposition-point temperature

DOEpatents

Mansure, A.J.; Spates, J.J.; Martin, S.J.

1998-10-27

Acoustic-wave sensor apparatus and method are disclosed for analyzing a normally liquid petroleum-based composition for monitoring deposition-point temperature. The apparatus includes at least one acoustic-wave device such as SAW, QCM, FPM, TSM or APM type devices in contact with the petroleum-based composition for sensing or detecting the surface temperature at which deposition occurs and/or rate of deposition as a function of temperature by sensing an accompanying change in frequency, phase shift, damping voltage or damping current of an electrical oscillator to a known calibrated condition. The acoustic wave device is actively cooled to monitor the deposition of constituents such as paraffins by determining the point at which solids from the liquid composition begin to form on the acoustic wave device. The acoustic wave device can be heated to melt or boil off the deposits to reset the monitor and the process can be repeated. 5 figs.

Method of and apparatus for determining deposition-point temperature

DOEpatents

Mansure, Arthur J.; Spates, James J.; Martin, Stephen J.

1998-01-01

Acoustic-wave sensor apparatus and method for analyzing a normally liquid petroleum-based composition for monitoring deposition-point temperature. The apparatus includes at least one acoustic-wave device such as SAW, QCM, FPM, TSM or APM type devices in contact with the petroleum-based composition for sensing or detecting the surface temperature at which deposition occurs and/or rate of deposition as a function of temperature by sensing an accompanying change in frequency, phase shift, damping voltage or damping current of an electrical oscillator to a known calibrated condition. The acoustic wave device is actively cooled to monitor the deposition of constituents such as paraffins by determining the point at which solids from the liquid composition begin to form on the acoustic wave device. The acoustic wave device can be heated to melt or boil off the deposits to reset the monitor and the process can be repeated.

Quantification of Global Diastolic Function by Kinematic Modeling-based Analysis of Transmitral Flow via the Parametrized Diastolic Filling Formalism

PubMed Central

Mossahebi, Sina; Zhu, Simeng; Chen, Howard; Shmuylovich, Leonid; Ghosh, Erina; Kovács, Sándor J.

2014-01-01

Quantitative cardiac function assessment remains a challenge for physiologists and clinicians. Although historically invasive methods have comprised the only means available, the development of noninvasive imaging modalities (echocardiography, MRI, CT) having high temporal and spatial resolution provide a new window for quantitative diastolic function assessment. Echocardiography is the agreed upon standard for diastolic function assessment, but indexes in current clinical use merely utilize selected features of chamber dimension (M-mode) or blood/tissue motion (Doppler) waveforms without incorporating the physiologic causal determinants of the motion itself. The recognition that all left ventricles (LV) initiate filling by serving as mechanical suction pumps allows global diastolic function to be assessed based on laws of motion that apply to all chambers. What differentiates one heart from another are the parameters of the equation of motion that governs filling. Accordingly, development of the Parametrized Diastolic Filling (PDF) formalism has shown that the entire range of clinically observed early transmitral flow (Doppler E-wave) patterns are extremely well fit by the laws of damped oscillatory motion. This permits analysis of individual E-waves in accordance with a causal mechanism (recoil-initiated suction) that yields three (numerically) unique lumped parameters whose physiologic analogues are chamber stiffness (k), viscoelasticity/relaxation (c), and load (xo). The recording of transmitral flow (Doppler E-waves) is standard practice in clinical cardiology and, therefore, the echocardiographic recording method is only briefly reviewed. Our focus is on determination of the PDF parameters from routinely recorded E-wave data. As the highlighted results indicate, once the PDF parameters have been obtained from a suitable number of load varying E-waves, the investigator is free to use the parameters or construct indexes from the parameters (such as stored energy 1/2kxo2, maximum A-V pressure gradient kxo, load independent index of diastolic function, etc.) and select the aspect of physiology or pathophysiology to be quantified. PMID:25226101

Quantification of global diastolic function by kinematic modeling-based analysis of transmitral flow via the parametrized diastolic filling formalism.

PubMed

Mossahebi, Sina; Zhu, Simeng; Chen, Howard; Shmuylovich, Leonid; Ghosh, Erina; Kovács, Sándor J

2014-09-01

Quantitative cardiac function assessment remains a challenge for physiologists and clinicians. Although historically invasive methods have comprised the only means available, the development of noninvasive imaging modalities (echocardiography, MRI, CT) having high temporal and spatial resolution provide a new window for quantitative diastolic function assessment. Echocardiography is the agreed upon standard for diastolic function assessment, but indexes in current clinical use merely utilize selected features of chamber dimension (M-mode) or blood/tissue motion (Doppler) waveforms without incorporating the physiologic causal determinants of the motion itself. The recognition that all left ventricles (LV) initiate filling by serving as mechanical suction pumps allows global diastolic function to be assessed based on laws of motion that apply to all chambers. What differentiates one heart from another are the parameters of the equation of motion that governs filling. Accordingly, development of the Parametrized Diastolic Filling (PDF) formalism has shown that the entire range of clinically observed early transmitral flow (Doppler E-wave) patterns are extremely well fit by the laws of damped oscillatory motion. This permits analysis of individual E-waves in accordance with a causal mechanism (recoil-initiated suction) that yields three (numerically) unique lumped parameters whose physiologic analogues are chamber stiffness (k), viscoelasticity/relaxation (c), and load (xo). The recording of transmitral flow (Doppler E-waves) is standard practice in clinical cardiology and, therefore, the echocardiographic recording method is only briefly reviewed. Our focus is on determination of the PDF parameters from routinely recorded E-wave data. As the highlighted results indicate, once the PDF parameters have been obtained from a suitable number of load varying E-waves, the investigator is free to use the parameters or construct indexes from the parameters (such as stored energy 1/2kxo(2), maximum A-V pressure gradient kxo, load independent index of diastolic function, etc.) and select the aspect of physiology or pathophysiology to be quantified.

Complex Correlation Calculation of e-H Total Cross Sections

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Temkin, A.; Fisher, Richard R. (Technical Monitor)

2001-01-01

Calculation of e-H total and elastic partial wave cross sections is being carried out using the complex correlation variational T-matrix method. In this preliminary study, elastic partial wave phase shifts are calculated with the correlation functions which are confined to be real. In that case the method reduces to the conventional optical potential approach with projection operators. The number of terms in the Hylleraas-type wave function for the S phase shifts is 95 while for the S it is 56, except for k=0.8 where it is 84. Our results, which are rigorous lower bounds, are given. They are seen to be in general agreement with those of Schwartz, but they are of 0 greater accuracy and outside of his error limits for k=0.3 and 0.4 for S. The main aim of this approach' is the application to higher energy scattering. By virtue of the complex correlation functions, the T matrix is not unitary so that elastic and total scattering cross sections are independent of each other. Our results will be compared specifically with those of Bray and Stelbovics.

Complex Correlation Calculation of e(-) - H Total Cross Sections

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Temkin, A.; Fisher, Richard R. (Technical Monitor)

2001-01-01

Calculation of e(-) - H total and elastic partial wave cross sections is being carried out using the complex correlation variational T-matrix method. In this preliminary study, elastic partial wave phase shifts are calculated with the correlation functions which are confined to be real. In that case the method reduces to the conventional optical potential approach with 2 projection operators. The number of terms in the Hylleraas-type wave function for the S-1 phase shifts is 95 while for the S-3 it is 56, except for k = 0.8 where it is 84. Our results, which are rigorous lower bounds, are seen to be in general agreement with those of Schwartz, but they are of greater accuracy and outside of his error limits for k = 0.3 and 0.4 for S-1. The main aim of this approach is the application to higher energy scattering. By virtue of the complex correlation functions, the T-matrix is not unitary so that elastic and total scattering cross sections are independent of each other. Our results will be compared specifically with those of Bray and Stelbovics.

Wave scattering of complex local site in a layered half-space by using a multidomain IBEM: incident plane SH waves

NASA Astrophysics Data System (ADS)

Ba, Zhenning; Yin, Xiao

2016-06-01

A multidomain indirect boundary element method (IBEM) is proposed to study the wave scattering of plane SH waves by complex local site in a layered half-space. The new method, using both the full-space and layered half-space Green's functions as its fundamental solutions can also be regarded as a coupled method of the full-space IBEM and half-space IBEM. First, the whole model is decomposed into independent closed regions and an opened layered half-space region with all of the irregular interfaces; then, fictitious uniformly distributed loads are applied separately on the boundaries of each region, and scattered fields of the closed regions and the opened layered half-space region are constructed by calculating the full-space and layered half-space Green's functions, respectively; finally, all of the regions are assembled to establish the linear algebraic system that arises from discretization. The densities of the distributed loads are determined directly by solving the algebraic system. The accuracy and capability of the new approach are verified extensively by comparing its results with those of published approaches for a class of hills, valleys and embedded inclusions. And the capability of the new method is further displayed when it is used to investigate a hill-triple layered valley-hill coupled topography in a multilayered half-space. All of the numerical calculations presented in this paper demonstrate that the new method is very suitable for solving multidomain coupled multilayered wave scattering problems with the merits of high accuracy and representing the scattered fields in different kinds of regions more reasonably and flexibly.

A forward-advancing wave expansion method for numerical solution of large-scale sound propagation problems

NASA Astrophysics Data System (ADS)

Rolla, L. Barrera; Rice, H. J.

2006-09-01

In this paper a "forward-advancing" field discretization method suitable for solving the Helmholtz equation in large-scale problems is proposed. The forward wave expansion method (FWEM) is derived from a highly efficient discretization procedure based on interpolation of wave functions known as the wave expansion method (WEM). The FWEM computes the propagated sound field by means of an exclusively forward advancing solution, neglecting the backscattered field. It is thus analogous to methods such as the (one way) parabolic equation method (PEM) (usually discretized using standard finite difference or finite element methods). These techniques do not require the inversion of large system matrices and thus enable the solution of large-scale acoustic problems where backscatter is not of interest. Calculations using FWEM are presented for two propagation problems and comparisons to data computed with analytical and theoretical solutions and show this forward approximation to be highly accurate. Examples of sound propagation over a screen in upwind and downwind refracting atmospheric conditions at low nodal spacings (0.2 per wavelength in the propagation direction) are also included to demonstrate the flexibility and efficiency of the method.

Collective transport for active matter run-and-tumble disk systems on a traveling-wave substrate

DOE PAGES

Sándor, Csand; Libál, Andras; Reichhardt, Charles; ...

2017-01-17

Here, we examine numerically the transport of an assembly of active run-and-tumble disks interacting with a traveling-wave substrate. We show that as a function of substrate strength, wave speed, disk activity, and disk density, a variety of dynamical phases arise that are correlated with the structure and net flux of disks. We find that there is a sharp transition into a state in which the disks are only partially coupled to the substrate and form a phase-separated cluster state. This transition is associated with a drop in the net disk flux, and it can occur as a function of themore » substrate speed, maximum substrate force, disk run time, and disk density. Since variation of the disk activity parameters produces different disk drift rates for a fixed traveling-wave speed on the substrate, the system we consider could be used as an efficient method for active matter species separation. Within the cluster phase, we find that in some regimes the motion of the cluster center of mass is in the opposite direction to that of the traveling wave, while when the maximum substrate force is increased, the cluster drifts in the direction of the traveling wave. This suggests that swarming or clustering motion can serve as a method by which an active system can collectively move against an external drift.« less

Collective transport for active matter run-and-tumble disk systems on a traveling-wave substrate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sándor, Csand; Libál, Andras; Reichhardt, Charles

Here, we examine numerically the transport of an assembly of active run-and-tumble disks interacting with a traveling-wave substrate. We show that as a function of substrate strength, wave speed, disk activity, and disk density, a variety of dynamical phases arise that are correlated with the structure and net flux of disks. We find that there is a sharp transition into a state in which the disks are only partially coupled to the substrate and form a phase-separated cluster state. This transition is associated with a drop in the net disk flux, and it can occur as a function of themore » substrate speed, maximum substrate force, disk run time, and disk density. Since variation of the disk activity parameters produces different disk drift rates for a fixed traveling-wave speed on the substrate, the system we consider could be used as an efficient method for active matter species separation. Within the cluster phase, we find that in some regimes the motion of the cluster center of mass is in the opposite direction to that of the traveling wave, while when the maximum substrate force is increased, the cluster drifts in the direction of the traveling wave. This suggests that swarming or clustering motion can serve as a method by which an active system can collectively move against an external drift.« less

Closed form solutions of two time fractional nonlinear wave equations

NASA Astrophysics Data System (ADS)

Akbar, M. Ali; Ali, Norhashidah Hj. Mohd.; Roy, Ripan

2018-06-01

In this article, we investigate the exact traveling wave solutions of two nonlinear time fractional wave equations. The fractional derivatives are described in the sense of conformable fractional derivatives. In addition, the traveling wave solutions are accomplished in the form of hyperbolic, trigonometric, and rational functions involving free parameters. To investigate such types of solutions, we implement the new generalized (G‧ / G) -expansion method. The extracted solutions are reliable, useful and suitable to comprehend the optimal control problems, chaotic vibrations, global and local bifurcations and resonances, furthermore, fission and fusion phenomena occur in solitons, the relativistic energy-momentum relation, scalar electrodynamics, quantum relativistic one-particle theory, electromagnetic interactions etc. The results reveal that the method is very fruitful and convenient for exploring nonlinear differential equations of fractional order treated in theoretical physics.

The propagation of Lamb waves in multilayered plates: phase-velocity measurement

NASA Astrophysics Data System (ADS)

Grondel, Sébastien; Assaad, Jamal; Delebarre, Christophe; Blanquet, Pierrick; Moulin, Emmanuel

1999-05-01

Owing to the dispersive nature and complexity of the Lamb waves generated in a composite plate, the measurement of the phase velocities by using classical methods is complicated. This paper describes a measurement method based upon the spectrum-analysis technique, which allows one to overcome these problems. The technique consists of using the fast Fourier transform to compute the spatial power-density spectrum. Additionally, weighted functions are used to increase the probability of detecting the various propagation modes. Experimental Lamb-wave dispersion curves of multilayered plates are successfully compared with the analytical ones. This technique is expected to be a useful way to design composite parts integrating ultrasonic transducers in the field of health monitoring. Indeed, Lamb waves and particularly their velocities are very sensitive to defects.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Acute effects of 30 minutes of exposure to a smartphone call on in vitro platelet function

PubMed Central

Lippi, Giuseppe; Danese, Elisa; Brocco, Giorgio; Gelati, Matteo; Salvagno, Gian Luca; Montagnana, Martina

2017-01-01

Background Significant concerns are now regularly raised about the safety of excessive mobile phone use. This study was aimed to assess the acute effects of radiofrequency waves emitted by a commercial smartphone on platelet function. Materials and methods Two sequential citrated blood samples were collected from 16 healthy volunteers recruited from laboratory staff. The first sample was placed in a plastic rack, 1 cm distant from a commercial smartphone receiving a 30-min call and emitting 900 MHz radiofrequency waves. The second sample was placed in another plastic rack, isolated from radiofrequency wave sources, for the same period. The platelet count and the mean platelet volume were then assessed in all blood samples, whereas platelet function was evaluated using the platelet function analyser-100 (PFA-100). Results A 30-min exposure of citrated blood to smartphone radiofrequency waves induced significant prolongation of collagen-epinephrine aggregation (median increase, 10%) and a considerable increase of mean platelet volume (median increase, 5%), whereas collagen-adenosine diphosphate aggregation and platelet count remained unchanged. Discussion This study demonstrates that smartphone radiofrequency waves induce significant perturbation of platelet structure and function, thus providing further support to concerns regarding excessive use of mobile phones. Caution should also be taken with regards to blood products containing platelets, which should be kept far away from mobile phones and smartphones throughout the production pipeline and storage period. PMID:27177410

Predicting location-specific extreme coastal floods in the future climate by introducing a probabilistic method to calculate maximum elevation of the continuous water mass caused by a combination of water level variations and wind waves

NASA Astrophysics Data System (ADS)

Leijala, Ulpu; Björkqvist, Jan-Victor; Johansson, Milla M.; Pellikka, Havu

2017-04-01

Future coastal management continuously strives for more location-exact and precise methods to investigate possible extreme sea level events and to face flooding hazards in the most appropriate way. Evaluating future flooding risks by understanding the behaviour of the joint effect of sea level variations and wind waves is one of the means to make more comprehensive flooding hazard analysis, and may at first seem like a straightforward task to solve. Nevertheless, challenges and limitations such as availability of time series of the sea level and wave height components, the quality of data, significant locational variability of coastal wave height, as well as assumptions to be made depending on the study location, make the task more complicated. In this study, we present a statistical method for combining location-specific probability distributions of water level variations (including local sea level observations and global mean sea level rise) and wave run-up (based on wave buoy measurements). The goal of our method is to obtain a more accurate way to account for the waves when making flooding hazard analysis on the coast compared to the approach of adding a separate fixed wave action height on top of sea level -based flood risk estimates. As a result of our new method, we gain maximum elevation heights with different return periods of the continuous water mass caused by a combination of both phenomena, "the green water". We also introduce a sensitivity analysis to evaluate the properties and functioning of our method. The sensitivity test is based on using theoretical wave distributions representing different alternatives of wave behaviour in relation to sea level variations. As these wave distributions are merged with the sea level distribution, we get information on how the different wave height conditions and shape of the wave height distribution influence the joint results. Our method presented here can be used as an advanced tool to minimize over- and underestimation of the combined effect of sea level variations and wind waves, and to help coastal infrastructure planning and support smooth and safe operation of coastal cities in a changing climate.

Analysis of wave propagation and wavefront sensing in target-in-the-loop beam control systems

NASA Astrophysics Data System (ADS)

Vorontsov, Mikhail A.; Kolosov, Valeri V.

2004-10-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related with maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing outgoing wave propagation, and the equation describing evolution of the mutual intensity function (MIF) for the backscattered (returned) wave. The resulting evolution equation for the MIF is further simplified by the use of the smooth refractive index approximation. This approximation enables derivation of the transport equation for the returned wave brightness function, analyzed here using method characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wavefront sensors that perform sensing of speckle-averaged characteristics of the wavefront phase (TIL sensors). Analysis of the wavefront phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric turbulence-related phase aberrations. We also show that wavefront sensing results depend on the extended target shape, surface roughness, and the outgoing beam intensity distribution on the target surface.

Ray tracing the Wigner distribution function for optical simulations

NASA Astrophysics Data System (ADS)

Mout, Marco; Wick, Michael; Bociort, Florian; Petschulat, Joerg; Urbach, Paul

2018-01-01

We study a simulation method that uses the Wigner distribution function to incorporate wave optical effects in an established framework based on geometrical optics, i.e., a ray tracing engine. We use the method to calculate point spread functions and show that it is accurate for paraxial systems but produces unphysical results in the presence of aberrations. The cause of these anomalies is explained using an analytical model.

The two-electron atomic systems. S-states

NASA Astrophysics Data System (ADS)

Liverts, Evgeny Z.; Barnea, Nir

2010-01-01

A simple Mathematica program for computing the S-state energies and wave functions of two-electron (helium-like) atoms (ions) is presented. The well-known method of projecting the Schrödinger equation onto the finite subspace of basis functions was applied. The basis functions are composed of the exponentials combined with integer powers of the simplest perimetric coordinates. No special subroutines were used, only built-in objects supported by Mathematica. The accuracy of results and computation time depend on the basis size. The precise energy values of 7-8 significant figures along with the corresponding wave functions can be computed on a single processor within a few minutes. The resultant wave functions have a simple analytical form consisting of elementary functions, that enables one to calculate the expectation values of arbitrary physical operators without any difficulties. Program summaryProgram title: TwoElAtom-S Catalogue identifier: AEFK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 185 No. of bytes in distributed program, including test data, etc.: 495 164 Distribution format: tar.gz Programming language: Mathematica 6.0; 7.0 Computer: Any PC Operating system: Any which supports Mathematica; tested under Microsoft Windows XP and Linux SUSE 11.0 RAM:⩾10 bytes Classification: 2.1, 2.2, 2.7, 2.9 Nature of problem: The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations. Solution method: The S-wave function is expanded into a triple basis set in three perimetric coordinates. Method of projecting the two-electron Schrödinger equation (for atoms/ions) onto a subspace of the basis functions enables one to obtain the set of homogeneous linear equations F.C=0 for the coefficients C of the above expansion. The roots of equation det(F)=0 yield the bound energies. Restrictions: First, the too large length of expansion (basis size) takes the too large computation time giving no perceptible improvement in accuracy. Second, the order of polynomial Ω (input parameter) in the wave function expansion enables one to calculate the excited nS-states up to n=Ω+1 inclusive. Additional comments: The CPC Program Library includes "A program to calculate the eigenfunctions of the random phase approximation for two electron systems" (AAJD). It should be emphasized that this fortran code realizes a very rough approximation describing only the averaged electron density of the two electron systems. It does not characterize the properties of the individual electrons and has a number of input parameters including the Roothaan orbitals. Running time: ˜10 minutes (depends on basis size and computer speed)

Generalized Jastrow Variational Method for Liquid HELIUM-3-HELIUM-4 Mixtures at T = 0 K.

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, Kavoos

Microscopic theory of dilute liquid { ^3 He}-{^4 He} mixtures is of great interest, because it provides a physical realization of a nearly degenerate weakly interacting Fermion system. An understanding of properties of the mixtures has received considerable attention both theoretically and experimentally over the past thirty years. We present here a variational procedure based on the Jastrow function for the ground state of {^3 He}- {^4 He} mixtures by minimizing the total energy of the mixture using the hypernetted-chain (HNC) approximation and the Percus-Yevick (PY) approximation for the two body correlation functions. Our goal is to compute from first principles the internal energy of the system and the various two body correlation functions at various densities and compare the results with experiment. The Jastrow variational method for the ground state energy of liquid {^4 He} consists of the following ansatz for the wave function Psi_alpha {rm(vec r_{1 alpha},} {vec r_{2alpha},} dots, {vec r_{N _alpha})} = prod _{rm i < j} {rm f_ {alphaalpha}(r_{ij}). } For a {^3 He } system the corresponding ansatz is Psi_beta {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{N_beta})} = {[prod _{i < j} f_{betabeta }(r_{ij})]} Phi {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{Nbeta}),} where Phi is a Slater determinant of plane waves for the ground state of the Fermion system. The total energy per particle can be written in the form: E = x_sp{alpha}{2} E_{alphaalpha} + x_sp{beta}{2 }E_{betabeta } + 2x_{alpha} x_{beta}E _{alphabeta}, where E_{alphaalpha} , E_{betabeta} , E_{alphabeta} are unknown parameters to be determined from a microscopic theory. Using the Jastrow wave function Psi for the mixture, a general expression is given for the ground state energy in terms of the two body potential and two and three body correlation functions. The Kirkwood Super-position Approximation (KSA) is used for the three-body correlation functions. The antisymmetry of the wave function for Fermions is incorporated following the procedure given earlier by Lado, Inguva and Smith. This procedure for treating the antisymmetry of the wave function simplifies the equations for the two-body correlation functions considerably. The equations for the correlation functions are solved in the hypernetted-chain approximation. Once the two-particle correlation functions for the mixture ( ^3He-^4He) have been obtained, the energy is minimized with respect to the variational parameters involved in the Jastrow wave function. The binding energy and the optimal correlation functions are then obtained as a function of the concentration of ^3He atoms in the mixture. (Abstract shortened with permission of author.).

A 2D Daubechies finite wavelet domain method for transient wave response analysis in shear deformable laminated composite plates

NASA Astrophysics Data System (ADS)

Nastos, C. V.; Theodosiou, T. C.; Rekatsinas, C. S.; Saravanos, D. A.

2018-03-01

An efficient numerical method is developed for the simulation of dynamic response and the prediction of the wave propagation in composite plate structures. The method is termed finite wavelet domain method and takes advantage of the outstanding properties of compactly supported 2D Daubechies wavelet scaling functions for the spatial interpolation of displacements in a finite domain of a plate structure. The development of the 2D wavelet element, based on the first order shear deformation laminated plate theory is described and equivalent stiffness, mass matrices and force vectors are calculated and synthesized in the wavelet domain. The transient response is predicted using the explicit central difference time integration scheme. Numerical results for the simulation of wave propagation in isotropic, quasi-isotropic and cross-ply laminated plates are presented and demonstrate the high spatial convergence and problem size reduction obtained by the present method.

Dispersive optical soliton solutions for higher order nonlinear Sasa-Satsuma equation in mono mode fibers via new auxiliary equation method

NASA Astrophysics Data System (ADS)

Khater, Mostafa M. A.; Seadawy, Aly R.; Lu, Dianchen

2018-01-01

In this research, we apply new technique for higher order nonlinear Schrödinger equation which is representing the propagation of short light pulses in the monomode optical fibers and the evolution of slowly varying packets of quasi-monochromatic waves in weakly nonlinear media that have dispersion. Nonlinear Schrödinger equation is one of the basic model in fiber optics. We apply new auxiliary equation method for nonlinear Sasa-Satsuma equation to obtain a new optical forms of solitary traveling wave solutions. Exact and solitary traveling wave solutions are obtained in different kinds like trigonometric, hyperbolic, exponential, rational functions, …, etc. These forms of solutions that we represent in this research prove the superiority of our new technique on almost thirteen powerful methods. The main merits of this method over the other methods are that it gives more general solutions with some free parameters.

Measurement of mechanical properties of homogeneous tissue with ultrasonically induced shear waves

NASA Astrophysics Data System (ADS)

Greenleaf, James F.; Chen, Shigao

2007-03-01

Fundamental mechanical properties of tissue are altered by many diseases. Regional and systemic diseases can cause changes in tissue properties. Liver stiffness is caused by cirrhosis and fibrosis. Vascular wall stiffness and tone are altered by smoking, diabetes and other diseases. Measurement of tissue mechanical properties has historically been done with palpation. However palpation is subjective, relative, and not quantitative or reproducible. Elastography in which strain is measured due to stress application gives a qualitative estimate of Young's modulus at low frequency. We have developed a method that takes advantage of the fact that the wave equation is local and shear wave propagation depends only on storage and loss moduli in addition to density, which does not vary much in soft tissues. Our method is called shearwave dispersion ultrasonic velocity measurement (SDUV). The method uses ultrasonic radiation force to produce repeated motion in tissue that induces shear waves to propagate. The shear wave propagation speed is measured with pulse echo ultrasound as a function of frequency of the shear wave. The resulting velocity dispersion curve is fit with a Voight model to determine the elastic and viscous moduli of the tissue. Results indicate accurate and precise measurements are possible using this "noninvasive biopsy" method. Measurements in beef along and across the fibers are consistent with the literature values.

CBR anisotropy from primordial gravitational waves in inflationary cosmologies

NASA Astrophysics Data System (ADS)

Allen, Bruce; Koranda, Scott

1994-09-01

We examine stochastic temperature fluctuations of the cosmic background radiation (CBR) arising via the Sachs-Wolfe effect from gravitational wave perturbations produced in the early Universe. These temperature fluctuations are described by an angular correlation function C(γ). A new (more concise and general) derivation of C(γ) is given, and evaluated for inflationary-universe cosmologies. This yields standard results for angles γ greater than a few degrees, but new results for smaller angles, because we do not make standard long-wavelength approximations to the gravitational wave mode functions. The function C(γ) may be expanded in a series of Legendre polynomials; we use numerical methods to compare the coefficients of the resulting expansion in our exact calculation with standard (approximate) results. We also report some progress towards finding a closed form expression for C(γ).

Generalized Gaussian wave packet dynamics: Integrable and chaotic systems.

PubMed

Pal, Harinder; Vyas, Manan; Tomsovic, Steven

2016-01-01

The ultimate semiclassical wave packet propagation technique is a complex, time-dependent Wentzel-Kramers-Brillouin method known as generalized Gaussian wave packet dynamics (GGWPD). It requires overcoming many technical difficulties in order to be carried out fully in practice. In its place roughly twenty years ago, linearized wave packet dynamics was generalized to methods that include sets of off-center, real trajectories for both classically integrable and chaotic dynamical systems that completely capture the dynamical transport. The connections between those methods and GGWPD are developed in a way that enables a far more practical implementation of GGWPD. The generally complex saddle-point trajectories at its foundation are found using a multidimensional Newton-Raphson root search method that begins with the set of off-center, real trajectories. This is possible because there is a one-to-one correspondence. The neighboring trajectories associated with each off-center, real trajectory form a path that crosses a unique saddle; there are exceptions that are straightforward to identify. The method is applied to the kicked rotor to demonstrate the accuracy improvement as a function of ℏ that comes with using the saddle-point trajectories.

Direct Calculation of the Scattering Amplitude Without Partial Wave Decomposition. III; Inclusion of Correlation Effects

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, Aaron

2007-01-01

In the first two papers in this series, we developed a method for studying electron-hydrogen scattering that does not use partial wave analysis. We constructed an ansatz for the wave function in both the static and static exchange approximations and calculated the full scattering amplitude. Here we go beyond the static exchange approximation, and include correlation in the wave function via a modified polarized orbital. This correlation function provides a significant improvement over the static exchange approximation: the resultant elastic scattering amplitudes are in very good agreement with fully converged partial wave calculations for electron-hydrogen scattering. A fully variational modification of this approach is discussed in the conclusion of the article Popular summary of Direct calculation of the scattering amplitude without partial wave expansion. III ....." by J. Shertzer and A. Temkin. In this paper we continue the development of In this paper we continue the development of a new approach to the way in which researchers have traditionally used to calculate the scattering cross section of (low-energy) electrons from atoms. The basic mathematical problem is to solve the Schroedinger Equation (SE) corresponding the above physical process. Traditionally it was always the case that the SE was reduced to a sequence of one-dimensional (ordinary) differential equations - called partial waves which were solved and from the solutions "phase shifts" were extracted, from which the scattering cross section was calculated.

Measuring the band structures of periodic beams using the wave superposition method

NASA Astrophysics Data System (ADS)

Junyi, L.; Ruffini, V.; Balint, D.

2016-11-01

Phononic crystals and elastic metamaterials are artificially engineered periodic structures that have several interesting properties, such as negative effective stiffness in certain frequency ranges. An interesting property of phononic crystals and elastic metamaterials is the presence of band gaps, which are bands of frequencies where elastic waves cannot propagate. The presence of band gaps gives this class of materials the potential to be used as vibration isolators. In many studies, the band structures were used to evaluate the band gaps. The presence of band gaps in a finite structure is commonly validated by measuring the frequency response as there are no direct methods of measuring the band structures. In this study, an experiment was conducted to determine the band structure of one dimension phononic crystals with two wave modes, such as a bi-material beam, using the frequency response at only 6 points to validate the wave superposition method (WSM) introduced in a previous study. A bi-material beam and an aluminium beam with varying geometry were studied. The experiment was performed by hanging the beams freely, exciting one end of the beams, and measuring the acceleration at consecutive unit cells. The measured transfer function of the beams agrees with the analytical solutions but minor discrepancies. The band structure was then determined using WSM and the band structure of one set of the waves was found to agree well with the analytical solutions. The measurements taken for the other set of waves, which are the evanescent waves in the bi-material beams, were inaccurate and noisy. The transfer functions at additional points of one of the beams were calculated from the measured band structure using WSM. The calculated transfer function agrees with the measured results except at the frequencies where the band structure was inaccurate. Lastly, a study of the potential sources of errors was also conducted using finite element modelling and the errors in the dispersion curve measured from the experiments were deduced to be a result of a combination of measurement noise, the different placement of the accelerometer with finite mass, and the torsional mode.

Applications of Random Differential Equations to Engineering Science. Wave Propagation in Turbulent Media and Random Linear Hyperbolic Systems.

DTIC Science & Technology

1981-11-10

1976), 745-754. 4. (with W. C. Tam) Periodic and traveling wave solutions to Volterra - Lotka equation with diffusion. Bull. Math. Biol. 38 (1976), 643...with applications [17,19,20). (5) A general method for reconstructing the mutual coherent function of a static or moving source from the random

Survey Field Methods for Expanded Biospecimen and Biomeasure Collection in NSHAP Wave 2

PubMed Central

Jaszczak, Angela; Hoffmann, Joscelyn N.; You, Hannah M.; Kern, David W.; Pagel, Kristina; McPhillips, Jane; Schumm, L. Philip; Dale, William; Huang, Elbert S.; McClintock, Martha K.

2014-01-01

Objectives. The National Social Life, Health, and Aging Project is a nationally representative, longitudinal survey of older adults. A main component is the collection of biomeasures to objectively assess physiological status relevant to psychosocial variables, aging conditions, and disease. Wave 2 added novel biomeasures, refined those collected in Wave 1, and provides a reference for the collection protocols and strategy common to the biomeasures. The effects of aging, gender, and their interaction are presented in the specific biomeasure papers included in this Special Issue. Method. A transdisciplinary working group expanded the biomeasures collected to include physiological, genetic, anthropometric, functional, neuropsychological, and sensory measures, yielding 37 more than in Wave 1. All were designed for collection in respondents’ homes by nonmedically trained field interviewers. Results. Both repeated and novel biomeasures were successful. Those in Wave 1 were refined to improve quality, and ensure consistency for longitudinal analysis. Four new biospecimens yielded 27 novel measures. During the interview, 19 biomeasures were recorded covering anthropometric, functional, neuropsychological, and sensory measures and actigraphy provided data on activity and sleep. Discussion. Improved field methods included in-home collection, temperature control, establishment of a central survey biomeasure laboratory, and shipping, all of which were crucial for successful collection by the field interviewers and accurate laboratory assay of the biomeasures (92.1% average co-operation rate and 97.3% average assay success rate). Developed for home interviews, these biomeasures are readily applicable to other surveys. PMID:25360025

An architecture for efficient gravitational wave parameter estimation with multimodal linear surrogate models

NASA Astrophysics Data System (ADS)

O'Shaughnessy, Richard; Blackman, Jonathan; Field, Scott E.

2017-07-01

The recent direct observation of gravitational waves has further emphasized the desire for fast, low-cost, and accurate methods to infer the parameters of gravitational wave sources. Due to expense in waveform generation and data handling, the cost of evaluating the likelihood function limits the computational performance of these calculations. Building on recently developed surrogate models and a novel parameter estimation pipeline, we show how to quickly generate the likelihood function as an analytic, closed-form expression. Using a straightforward variant of a production-scale parameter estimation code, we demonstrate our method using surrogate models of effective-one-body and numerical relativity waveforms. Our study is the first time these models have been used for parameter estimation and one of the first ever parameter estimation calculations with multi-modal numerical relativity waveforms, which include all \\ell ≤slant 4 modes. Our grid-free method enables rapid parameter estimation for any waveform with a suitable reduced-order model. The methods described in this paper may also find use in other data analysis studies, such as vetting coincident events or the computation of the coalescing-compact-binary detection statistic.

Detection of Fiber Layer-Up Lamination Order of CFRP Composite Using Thermal-Wave Radar Imaging

NASA Astrophysics Data System (ADS)

Wang, Fei; Liu, Junyan; Liu, Yang; Wang, Yang; Gong, Jinlong

2016-09-01

In this paper, thermal-wave radar imaging (TWRI) is used as a nondestructive inspection method to evaluate carbon-fiber-reinforced-polymer (CFRP) composite. An inverse methodology that combines TWRI with numerical optimization technique is proposed to determine the fiber layer-up lamination sequences of anisotropic CFRP composite. A 7-layer CFRP laminate [0°/45°/90°/0°]_{{s}} is heated by a chirp-modulated Gaussian laser beam, and then finite element method (FEM) is employed to calculate the temperature field of CFRP laminates. The phase based on lock-in correlation between reference chirp signal and the thermal-wave signal is performed to obtain the phase image of TWRI, and the least square method is applied to reconstruct the cost function that minimizes the square of the difference between the phase of TWRI inspection and numerical calculation. A hybrid algorithm that combines the simulation annealing with Nelder-Mead simplex research method is employed to solve the reconstructed cost function and find the global optimal solution of the layer-up sequences of CFRP composite. The result shows the feasibility of estimating the fiber layer-up lamination sequences of CFRP composite with optimal discrete and constraint conditions.

Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

PubMed

Temel, Burcin; Mills, Greg; Metiu, Horia

2008-03-27

We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.

TM surface wave diffraction by a truncated dielectric slab recessed in a perfectly conducting surface. [considering flush mounted space shuttle antenna

NASA Technical Reports Server (NTRS)

Pathak, P. H.; Kouyoumjian, R. G.

1974-01-01

The diffraction of a TM sub o surface wave by a terminated dielectric slab which is flush mounted in a perfectly conducting surface is studied. The incident surface wave gives rise to waves reflected and diffracted by the termination; these reflected and diffracted fields may be expressed in terms of the geometrical theory of diffraction by introducing surface wave reflection and diffraction coefficients which are associated with the termination. In this investigation, the surface wave reflection and diffraction coefficients have been deduced from a formally exact solution to this canonical problem. The solution is obtained by a combination of the generalized scattering matrix technique and function theoretic methods.

Exact travelling wave solutions for a diffusion-convection equation in two and three spatial dimensions

NASA Astrophysics Data System (ADS)

Elwakil, S. A.; El-Labany, S. K.; Zahran, M. A.; Sabry, R.

2004-04-01

The modified extended tanh-function method were applied to the general class of nonlinear diffusion-convection equations where the concentration-dependent diffusivity, D( u), was taken to be a constant while the concentration-dependent hydraulic conductivity, K( u) were taken to be in a power law. The obtained solutions include rational-type, triangular-type, singular-type, and solitary wave solutions. In fact, the profile of the obtained solitary wave solutions resemble the characteristics of a shock-wave like structure for an arbitrary m (where m>1 is the power of the nonlinear convection term).

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

A T Matrix Method Based upon Scalar Basis Functions

NASA Technical Reports Server (NTRS)

Mackowski, D.W.; Kahnert, F. M.; Mishchenko, Michael I.

2013-01-01

A surface integral formulation is developed for the T matrix of a homogenous and isotropic particle of arbitrary shape, which employs scalar basis functions represented by the translation matrix elements of the vector spherical wave functions. The formulation begins with the volume integral equation for scattering by the particle, which is transformed so that the vector and dyadic components in the equation are replaced with associated dipole and multipole level scalar harmonic wave functions. The approach leads to a volume integral formulation for the T matrix, which can be extended, by use of Green's identities, to the surface integral formulation. The result is shown to be equivalent to the traditional surface integral formulas based on the VSWF basis.

Theory of Tunneling Spectroscopy in a Mn12 Single-Electron Transistor by Density-Functional Theory Methods

NASA Astrophysics Data System (ADS)

Michalak, Ł.; Canali, C. M.; Pederson, M. R.; Paulsson, M.; Benza, V. G.

2010-01-01

We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.

Theory of tunneling spectroscopy in a Mn12 single-electron transistor by density-functional theory methods.

PubMed

Michalak, Ł; Canali, C M; Pederson, M R; Paulsson, M; Benza, V G

2010-01-08

We consider tunneling transport through a Mn12 molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wave functions from Kohn-Sham orbitals allows for the determination of spin-dependent matrix elements for use in transport calculations. The tunneling conductance at finite bias is characterized by peaks representing transitions between spin multiplets, separated by an energy on the order of the magnetic anisotropy. The energy splitting of the spin multiplets and the spatial part of their many-body wave functions, describing the orbital degrees of freedom of the excess charge, strongly affect the electronic transport, and can lead to negative differential conductance.

Lithosphere and Asthenosphere Structure of the Western Mediterranean and Northwest Africa from Rayleigh Wave tomography and Ps Receiver Functions

NASA Astrophysics Data System (ADS)

Palomeras, Imma; Thurner, Sally; Levander, Alan; Bezada, Maximiliano; Villasenor, Antonio; Humphreys, Eugene; Carbonell, Ramon; Gallart, Josep

2013-04-01

Since Cenozoic times the Western Mediterranean has been affected by complex subduction and slab rollback, during African-European convergence. The deformed region occupies a wide area from the Atlas mountains in northwest Africa to the southern Iberian Massif in Spain. Evolutionary models of the Western Mediterranean invoke extensive slab rollback and compression, as well as likely upper mantle delamination/convective drip scenarios during formation of the Alboran domain, the Betics, Rif, and Atlas Mountains. We report on a multidisciplinary, international investigation of the Alboran System and surrounding areas. In this study we have analyzed teleseismic data from the roughly 240 temporary and permanent broadband seismographs operated in this region by more than a dozen different cooperating research groups. Here we present combined results from Rayleigh wave tomography and Ps receiver functions. Receiver functions were made in 3 frequency bands (2 Hz, 1 Hz, 0.5 Hz) using iterative time-domain and water-level frequency-domain methods. We measured Rayleigh phase velocities using the two-plane-wave method and finite-frequency kernels to remove complications due to multi-pathing and to improve lateral resolution, respectively. The resulting 3D shear velocity model was used to create 3D image volumes of the Ps receiver functions. The RF and tomography images are consistent with one another and withteleseismic body wave tomography (Bezada et al., submitted) Our results show high velocities from ~70 km to 230 km depth in an elliptical area just west of the Gibraltar straits which is interpreted as a near vertical slab beneath the Alboran Domain and the adjacent Spanish continental margin. The surface wave results map out the top of a 600+ km deep nearly vertical slab seen in the P body wave tomography. The RF images suggest that the top of this slab is still attached to the Alboran domain Moho beneath Gibraltar, a complex region where lower crustal velocities (

Chirped or time modulated excitation compared to short pulses for photoacoustic imaging in acoustic attenuating media

NASA Astrophysics Data System (ADS)

Burgholzer, P.; Motz, C.; Lang, O.; Berer, T.; Huemer, M.

2018-02-01

In photoacoustic imaging, optically generated acoustic waves transport the information about embedded structures to the sample surface. Usually, short laser pulses are used for the acoustic excitation. Acoustic attenuation increases for higher frequencies, which reduces the bandwidth and limits the spatial resolution. One could think of more efficient waveforms than single short pulses, such as pseudo noise codes, chirped, or harmonic excitation, which could enable a higher information-transfer from the samples interior to its surface by acoustic waves. We used a linear state space model to discretize the wave equation, such as the Stoke's equation, but this method could be used for any other linear wave equation. Linear estimators and a non-linear function inversion were applied to the measured surface data, for onedimensional image reconstruction. The proposed estimation method allows optimizing the temporal modulation of the excitation laser such that the accuracy and spatial resolution of the reconstructed image is maximized. We have restricted ourselves to one-dimensional models, as for higher dimensions the one-dimensional reconstruction, which corresponds to the acoustic wave without attenuation, can be used as input for any ultrasound imaging method, such as back-projection or time-reversal method.

JDiffraction: A GPGPU-accelerated JAVA library for numerical propagation of scalar wave fields

NASA Astrophysics Data System (ADS)

Piedrahita-Quintero, Pablo; Trujillo, Carlos; Garcia-Sucerquia, Jorge

2017-05-01

JDiffraction, a GPGPU-accelerated JAVA library for numerical propagation of scalar wave fields, is presented. Angular spectrum, Fresnel transform, and Fresnel-Bluestein transform are the numerical algorithms implemented in the methods and functions of the library to compute the scalar propagation of the complex wavefield. The functionality of the library is tested with the modeling of easy to forecast numerical experiments and also with the numerical reconstruction of a digitally recorded hologram. The performance of JDiffraction is contrasted with a library written for C++, showing great competitiveness in the apparently less complex environment of JAVA language. JDiffraction also includes JAVA easy-to-use methods and functions that take advantage of the computation power of the graphic processing units to accelerate the processing times of 2048×2048 pixel images up to 74 frames per second.

Measurement of viscoelastic properties of in vivo swine myocardium using Lamb Wave Dispersion Ultrasound Vibrometry (LDUV)

PubMed Central

Urban, Matthew W.; Pislaru, Cristina; Nenadic, Ivan Z.; Kinnick, Randall R.; Greenleaf, James F.

2012-01-01

Viscoelastic properties of the myocardium are important for normal cardiac function and may be altered by disease. Thus, quantification of these properties may aid with evaluation of the health of the heart. Lamb Wave Dispersion Ultrasound Vibrometry (LDUV) is a shear wave-based method that uses wave velocity dispersion to measure the underlying viscoelastic material properties of soft tissue with plate-like geometries. We tested this method in eight pigs in an open-chest preparation. A mechanical actuator was used to create harmonic, propagating mechanical waves in the myocardial wall. The motion was tracked using a high frame rate acquisition sequence, typically 2500 Hz. The velocities of wave propagation were measured over the 50–400 Hz frequency range in 50 Hz increments. Data were acquired over several cardiac cycles. Dispersion curves were fit with a viscoelastic, anti-symmetric Lamb wave model to obtain estimates of the shear elasticity, μ1, and viscosity, μ2 as defined by the Kelvin-Voigt rheological model. The sensitivity of the Lamb wave model was also studied using simulated data. We demonstrated that wave velocity measurements and Lamb wave theory allow one to estimate the variation of viscoelastic moduli of the myocardial walls in vivo throughout the course of the cardiac cycle. PMID:23060325

Some new exact solitary wave solutions of the van der Waals model arising in nature

NASA Astrophysics Data System (ADS)

Bibi, Sadaf; Ahmed, Naveed; Khan, Umar; Mohyud-Din, Syed Tauseef

2018-06-01

This work proposes two well-known methods, namely, Exponential rational function method (ERFM) and Generalized Kudryashov method (GKM) to seek new exact solutions of the van der Waals normal form for the fluidized granular matter, linked with natural phenomena and industrial applications. New soliton solutions such as kink, periodic and solitary wave solutions are established coupled with 2D and 3D graphical patterns for clarity of physical features. Our comparison reveals that the said methods excel several existing methods. The worked-out solutions show that the suggested methods are simple and reliable as compared to many other approaches which tackle nonlinear equations stemming from applied sciences.

The Shift of ERG B-Wave Induced by Hours' Dark Exposure in Rodents

PubMed Central

Li, Dake; Fang, Qi; Yu, Hongbo

2016-01-01

Purpose Dark adaptation can induce a rapid functional shift in the retina, and after that, the retinal function is believed to remain stable during the continuous dark exposure. However, we found that electroretinograms (ERG) b-waves gradually shifted during 24 hours’ dark exposure in rodents. Detailed experiments were designed to explore this non-classical dark adaptation. Methods In vivo ERG recording in adult and developing rodents after light manipulations. Results We revealed a five-fold decrease in ERG b-waves in adult rats that were dark exposed for 24 hours. The ERG b-waves significantly increased within the first hour’s dark exposure, but after that decreased continuously and finally attained steady state after 1 day’s dark exposure. After 3 repetitive, 10 minutes’ light exposure, the dark exposed rats fully recovered. This recovery effect was eye-specific, and light exposure to one eye could not restore the ERGs in the non-exposed eye. The prolonged dark exposure-induced functional shift was also reflected in the down-regulation on the amplitude of intensity-ERG response curve, but the dynamic range of the responsive light intensity remained largely stable. Furthermore, the ERG b-wave shifts occurred in and beyond classical critical period, and in both rats and mice. Importantly, when ERG b-wave greatly shifted, the amplitude of ERG a-wave did not change significantly after the prolonged dark exposure. Conclusions This rapid age-independent ERG change demonstrates a generally existing functional shift in the retina, which is at the entry level of visual system. PMID:27517462

Semiclassical wave packet treatment of scattering resonances: application to the delta zero-point energy effect in recombination reactions.

PubMed

Vetoshkin, Evgeny; Babikov, Dmitri

2007-09-28

For the first time Feshbach-type resonances important in recombination reactions are characterized using the semiclassical wave packet method. This approximation allows us to determine the energies, lifetimes, and wave functions of the resonances and also to observe a very interesting correlation between them. Most important is that this approach permits description of a quantum delta-zero-point energy effect in recombination reactions and reproduces the anomalous rates of ozone formation.

Acoustic radiation force expansions in terms of partial wave phase shifts for scattering: Applications

NASA Astrophysics Data System (ADS)

Marston, Philip L.; Zhang, Likun

2016-11-01

When evaluating radiation forces on spheres in soundfields (with or without orbital-angular momentum) the interpretation of analytical results is greatly simplified by retaining the use of s-function notation for partial-wave coefficients imported into acoustics from quantum scattering theory in the 1970s. This facilitates easy interpretation of various efficiency factors. For situations in which dissipation is negligible, each partial-wave s-function becomes characterized by a single parameter: a phase shift allowing for all possible situations. These phase shifts are associated with scattering by plane traveling waves and the incident wavefield of interest is separately parameterized. (When considering outcomes, the method of fabricating symmetric objects having a desirable set of phase shifts becomes a separate issue.) The existence of negative radiation force "islands" for beams reported in 2006 by Marston is manifested. This approach and consideration of conservation theorems illustrate the unphysical nature of various claims made by other researchers. This approach is also directly relevant to objects in standing waves. Supported by ONR.

Parallel pumping of a ferromagnetic nanostripe: Confinement quantization and off-resonant driving

NASA Astrophysics Data System (ADS)

Yarbrough, P. M.; Livesey, K. L.

2018-01-01

The parametric excitation of spin waves in a rectangular, ferromagnetic nanowire in the parallel pump configuration and with an applied field along the long axis of the wire is studied theoretically, using a semi-classical and semi-analytic Hamiltonian approach. We find that as a function of static applied field strength, there are jumps in the pump power needed to excite thermal spin waves. At these jumps, there is the possibility to non-resonantly excite spin waves near kz = 0. Spin waves with negative or positive group velocity and with different standing wave structures across the wire width can be excited by tuning the applied field. By using a magnetostatic Green's function that depends on both the nanowire's width and thickness—rather than just its aspect ratio—we also find that the threshold field strength varies considerably for nanowires with the same aspect ratio but of different sizes. Comparisons between different methods of calculations are made and the advantages and disadvantages of each are discussed.

The relationship between loudness intensity functions and the click-ABR wave V latency.

PubMed

Serpanos, Y C; O'Malley, H; Gravel, J S

1997-10-01

To assess the relationship of loudness growth and the click-evoked auditory brain stem response (ABR) wave V latency-intensity function (LIF) in listeners with normal hearing or cochlear hearing loss. The effect of hearing loss configuration on the intensity functions was also examined. Behavioral and electrophysiological intensity functions were obtained using click stimuli of comparable intensities in listeners with normal hearing (Group I; n = 10), and cochlear hearing loss of flat (Group II; n = 10) or sloping (Group III; n = 10) configurations. Individual intensity functions were obtained from measures of loudness growth using the psychophysical methods of absolute magnitude estimation and production of loudness (geometrically averaged to provide the measured loudness function), and from the wave V latency measures of the ABR. Slope analyses for the behavioral and electrophysiological intensity functions were separately performed by group. The loudness growth functions for the groups with cochlear hearing loss approximated the normal function at high intensities, with overall slope values consistent with those reported from previous psychophysical research. The ABR wave V LIF for the group with a flat configuration of cochlear hearing loss approximated the normal function at high intensities, and was displaced parallel to the normal function for the group with sloping configuration. The relationship between the behavioral and electrophysiological intensity functions was examined at individual intensities across the range of the functions for each subject. A significant relationship was obtained between loudness and the ABR wave V LIFs for the groups with normal hearing and flat configuration of cochlear hearing loss; the association was not significant (p = 0.10) for the group with a sloping configuration of cochlear hearing loss. The results of this study established a relationship between loudness and the ABR wave V latency for listeners with normal hearing, and flat cochlear hearing loss. In listeners with a sloping configuration of cochlear hearing loss, the relationship was not significant. This suggests that the click-evoked ABR may be used to estimate loudness growth at least for individuals with normal hearing and those with a flat configuration of cochlear hearing loss. Predictive equations were derived to estimate loudness growth for these groups. The use of frequency-specific stimuli may provide more precise information on the nature of the relationship between loudness growth and the ABR wave V latency, particularly for listeners with sloping configurations of cochlear hearing loss.

Self-force calculations with matched expansions and quasinormal mode sums

DOE Office of Scientific and Technical Information (OSTI.GOV)

Casals, Marc; Dolan, Sam; Ottewill, Adrian C.

2009-06-15

Accurate modeling of gravitational wave emission by extreme-mass ratio inspirals is essential for their detection by the LISA mission. A leading perturbative approach involves the calculation of the self-force acting upon the smaller orbital body. In this work, we present the first application of the Poisson-Wiseman-Anderson method of 'matched expansions' to compute the self-force acting on a point particle moving in a curved spacetime. The method employs two expansions for the Green function, which are, respectively, valid in the 'quasilocal' and 'distant past' regimes, and which may be matched together within the normal neighborhood. We perform our calculation in amore » static region of the spherically symmetric Nariai spacetime (dS{sub 2}xS{sup 2}), in which scalar-field perturbations are governed by a radial equation with a Poeschl-Teller potential (frequently used as an approximation to the Schwarzschild radial potential) whose solutions are known in closed form. The key new ingredients in our study are (i) very high order quasilocal expansions and (ii) expansion of the distant past Green function in quasinormal modes. In combination, these tools enable a detailed study of the properties of the scalar-field Green function. We demonstrate that the Green function is singular whenever x and x{sup '} are connected by a null geodesic, and apply asymptotic methods to determine the structure of the Green function near the null wave front. We show that the singular part of the Green function undergoes a transition each time the null wave front passes through a caustic point, following a repeating fourfold sequence {delta}({sigma}), 1/{pi}{sigma}, -{delta}({sigma}), -1/{pi}{sigma}, etc., where {sigma} is Synge's world function. The matched-expansion method provides insight into the nonlocal properties of the self-force. We show that the self-force generated by the segment of the worldline lying outside the normal neighborhood is not negligible. We apply the matched-expansion method to compute the scalar self-force acting on a static particle on the Nariai spacetime, and validate against an alternative method, obtaining agreement to six decimal places. We conclude with a discussion of the implications for wave propagation and self-force calculations. On black hole spacetimes, any expansion of the Green function in quasinormal modes must be augmented by a branch-cut integral. Nevertheless, we expect the Green function in Schwarzschild spacetime to inherit certain key features, such as a fourfold singular structure manifesting itself through the asymptotic behavior of quasinormal modes. In this way, the Nariai spacetime provides a fertile testing ground for developing insight into the nonlocal part of the self-force on black hole spacetimes.« less

A reprogrammable multifunctional chalcogenide guided-wave lens.

PubMed

Cao, Tun; Wei, Chen-Wei; Cen, Meng-Jia; Guo, Bao; Kim, Yong-June; Zhang, Shuang; Qiu, Cheng-Wei

2018-06-05

The transformation optics (TO) technique, which establishes an equivalence between a curved space and a spatial distribution of inhomogeneous constitutive parameters, has enabled an extraordinary paradigm for manipulating wave propagation. However, extreme constitutive parameters, as well as a static nature, inherently limit the simultaneous achievement of broadband performance, ultrafast reconfigurability and versatile reprogrammable functions. Here, we integrate the TO technique with an active phase-change chalcogenide to achieve a reconfigurable multi-mode guided-wave lens. The lens is made of a Rinehart-shaped curved waveguide with an effective refractive index gradient profile through partially crystallizing Ge2Sb2Te5. Upon changing the bias time of the external voltage imparted to the Ge2Sb2Te5 segments, the refractive index gradient profile can be tuned with a transformative platform for various functions for visible light. The electrically reprogrammable multi-mode guided-wave lens is capable of dynamically acquiring various functionalities with an ultrafast response time. Our findings may offer a significant step forward by providing a universal method to obtain ultrafast and highly versatile guided-wave manipulation, such as in Einstein rings, cloaking, Maxwell fish-eye lenses and Luneburg lenses.

Ionospheric gravity wave measurements with the USU dynasonde

NASA Technical Reports Server (NTRS)

Berkey, Frank T.; Deng, Jun Yuan

1992-01-01

A method for the measurement of ionospheric Gravity Wave (GW) using the USU Dynasonde is outlined. This method consists of a series of individual procedures, which includes functions for data acquisition, adaptive scaling, polarization discrimination, interpolation and extrapolation, digital filtering, windowing, spectrum analysis, GW detection, and graphics display. Concepts of system theory are applied to treat the ionosphere as a system. An adaptive ionogram scaling method was developed for automatically extracting ionogram echo traces from noisy raw sounding data. The method uses the well known Least Mean Square (LMS) algorithm to form a stochastic optimal estimate of the echo trace which is then used to control a moving window. The window tracks the echo trace, simultaneously eliminating the noise and interference. Experimental results show that the proposed method functions as designed. Case studies which extract GW from ionosonde measurements were carried out using the techniques described. Geophysically significant events were detected and the resultant processed results are illustrated graphically. This method was also developed for real time implementation in mind.

Strip dielectric wave guide antenna-for the measurement of dielectric constant of low-loss materials

NASA Astrophysics Data System (ADS)

Rastogi, Alok Kumar; Tiwari, A. K.; Shrivastava, R. P.

1993-07-01

The value of dielectric constant are the most important parameters in material science technology. In micro-wave and millimeter wave circuits using dielectric materials the values of this parameters should be known accurately. It is observed that the number of methods are reported in litrature, however these methods impose difficulties in experimentation and are not very accurate. In this paper a novel approach to the measurement of the dielectric constant of low loss materials at micro-wave and millimeter wave frequencies has been discussed. In this method by using antenna theory, a metallic strip dielectric guide is taken in to constideration and band reject phenomenon of dielectric antenna is used. Frequency response of an antenna in band reject mode is a function of the dimensional parameters, such as the metallic strip period, the profile of the metallic strip and the dielectric constant of the material used. Hence if one measure the frequency responce of the antenna in band reject mode, the dielectric constant of the material is determined provided all other parameters are known. This method gives a direct measure of dielectric constant and is quite accurate as computer techniques are used for evaluating the dielectric constant. This method verified experimentally also.

On the Mathematical Modeling of Single and Multiple Scattering of Ultrasonic Guided Waves by Small Scatterers: A Structural Health Monitoring Measurement Model

NASA Astrophysics Data System (ADS)

Strom, Brandon William

In an effort to assist in the paradigm shift from schedule based maintenance to conditioned based maintenance, we derive measurement models to be used within structural health monitoring algorithms. Our models are physics based, and use scattered Lamb waves to detect and quantify pitting corrosion. After covering the basics of Lamb waves and the reciprocity theorem, we develop a technique for the scattered wave solution. The first application is two-dimensional, and is employed in two different ways. The first approach integrates a traction distribution and replaces it by an equivalent force. The second approach is higher order and uses the actual traction distribution. We find that the equivalent force version of the solution technique holds well for small pits at low frequencies. The second application is three-dimensional. The equivalent force caused by the scattered wave of an arbitrary equivalent force is calculated. We obtain functions for the scattered wave displacements as a function of equivalent forces, equivalent forces as a function of incident wave, and scattered wave amplitudes as a function of incident amplitude. The third application uses self-consistency to derive governing equations for the scattered waves due to multiple corrosion pits. We decouple the implicit set of equations and solve explicitly by using a recursive series solution. Alternatively, we solve via an undetermined coefficient method which results in an interaction operator and solution via matrix inversion. The general solution is given for N pits including mode conversion. We show that the two approaches are equivalent, and give a solution for three pits. Various approximations are advanced to simplify the problem while retaining the leading order physics. As a final application, we use the multiple scattering model to investigate resonance of Lamb waves. We begin with a one-dimensional problem and progress to a three-dimensional problem. A directed graph enables interpretation of the interaction operator, and we show that a series solution converges due to loss of energy in the system. We see that there are four causes of resonance and plot the modulation depth as a function of spacing between the pits.

Self-consistent construction of virialized wave dark matter halos

NASA Astrophysics Data System (ADS)

Lin, Shan-Chang; Schive, Hsi-Yu; Wong, Shing-Kwong; Chiueh, Tzihong

2018-05-01

Wave dark matter (ψ DM ), which satisfies the Schrödinger-Poisson equation, has recently attracted substantial attention as a possible dark matter candidate. Numerical simulations have, in the past, provided a powerful tool to explore this new territory of possibility. Despite their successes in revealing several key features of ψ DM , further progress in simulations is limited, in that cosmological simulations so far can only address formation of halos below ˜2 ×1011 M⊙ and substantially more massive halos have become computationally very challenging to obtain. For this reason, the present work adopts a different approach in assessing massive halos by constructing wave-halo solutions directly from the wave distribution function. This approach bears certain similarities with the analytical construction of the particle-halo (cold dark matter model). Instead of many collisionless particles, one deals with one single wave that has many noninteracting eigenstates. The key ingredient in the wave-halo construction is the distribution function of the wave power, and we use several halos produced by structure formation simulations as templates to determine the wave distribution function. Among different models, we find the fermionic King model presents the best fits and we use it for our wave-halo construction. We have devised an iteration method for constructing the nonlinear halo and demonstrate its stability by three-dimensional simulations. A Milky Way-sized halo has also been constructed, and the inner halo is found to be flatter than the NFW profile. These wave-halos have small-scale interferences both in space and time producing time-dependent granules. While the spatial scale of granules varies little, the correlation time is found to increase with radius by 1 order of magnitude across the halo.

The fractal geometry of Hartree-Fock

NASA Astrophysics Data System (ADS)

Theel, Friethjof; Karamatskou, Antonia; Santra, Robin

2017-12-01

The Hartree-Fock method is an important approximation for the ground-state electronic wave function of atoms and molecules so that its usage is widespread in computational chemistry and physics. The Hartree-Fock method is an iterative procedure in which the electronic wave functions of the occupied orbitals are determined. The set of functions found in one step builds the basis for the next iteration step. In this work, we interpret the Hartree-Fock method as a dynamical system since dynamical systems are iterations where iteration steps represent the time development of the system, as encountered in the theory of fractals. The focus is put on the convergence behavior of the dynamical system as a function of a suitable control parameter. In our case, a complex parameter λ controls the strength of the electron-electron interaction. An investigation of the convergence behavior depending on the parameter λ is performed for helium, neon, and argon. We observe fractal structures in the complex λ-plane, which resemble the well-known Mandelbrot set, determine their fractal dimension, and find that with increasing nuclear charge, the fragmentation increases as well.

Acoustic wave propagation in continuous functionally graded plates: an extension of the Legendre polynomial approach.

PubMed

Lefebvre, J E; Zhang, V; Gazalet, J; Gryba, T; Sadaune, V

2001-09-01

The propagation of guided waves in continuous functionally graded plates is studied by using Legendre polynomials. Dispersion curves, and power and field profiles are easily obtained. Our computer program is validated by comparing our results against other calculations from the literature. Numerical results are also given for a graded semiconductor plate. It is felt that the present method could be of quite practical interest in waveguiding engineering, non-destructive testing of functionally graded materials (FGMs) to identify the best inspection strategies, or by means of a numerical inversion algorithm to determine through-thickness gradients in material parameters.

Relativistic corrections to heavy quark fragmentation to S-wave heavy mesons

NASA Astrophysics Data System (ADS)

Sang, Wen-Long; Yang, Lan-Fei; Chen, Yu-Qi

2009-07-01

The relativistic corrections of order v2 to the fragmentation functions for the heavy quark to S-wave heavy quarkonia are calculated in the framework of the nonrelativistic quantum chromodynamics factorization formula. We derive the fragmentation functions by using the Collins-Soper definition in both the Feynman gauge and the axial gauge. We also extract them through the process Z0→Hq qmacr in the limit MZ/m→∞. We find that all results obtained by these two different methods and in different gauges are the same. We estimate the relative size of the relativistic corrections to the fragmentation functions.

Relativistic corrections to heavy quark fragmentation to S-wave heavy mesons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sang Wenlong; Yang Lanfei; Chen Yuqi

The relativistic corrections of order v{sup 2} to the fragmentation functions for the heavy quark to S-wave heavy quarkonia are calculated in the framework of the nonrelativistic quantum chromodynamics factorization formula. We derive the fragmentation functions by using the Collins-Soper definition in both the Feynman gauge and the axial gauge. We also extract them through the process Z{sup 0}{yields}Hqq in the limit M{sub Z}/m{yields}{infinity}. We find that all results obtained by these two different methods and in different gauges are the same. We estimate the relative size of the relativistic corrections to the fragmentation functions.

Two-state model based on the block-localized wave function method

NASA Astrophysics Data System (ADS)

Mo, Yirong

2007-06-01

The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π →π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40-0.5eV).

Reverse process of usual optical analysis of boson-exchange superconductors: impurity effects on s- and d-wave superconductors.

PubMed

Hwang, Jungseek

2015-03-04

We performed a reverse process of the usual optical data analysis of boson-exchange superconductors. We calculated the optical self-energy from two (MMP and MMP+peak) input model electron-boson spectral density functions using Allen's formula for one normal and two (s- and d-wave) superconducting cases. We obtained the optical constants including the optical conductivity and the dynamic dielectric function from the optical self-energy using an extended Drude model, and finally calculated the reflectance spectrum. Furthermore, to investigate impurity effects on optical quantities we added various levels of impurities (from the clean to the dirty limit) in the optical self-energy and performed the same reverse process to obtain the optical conductivity, the dielectric function, and reflectance. From these optical constants obtained from the reverse process we extracted the impurity-dependent superfluid densities for two superconducting cases using two independent methods (the Ferrel-Glover-Tinkham sum rule and the extrapolation to zero frequency of -ϵ1(ω)ω(2)); we found that a certain level of impurities is necessary to get a good agreement on results obtained by the two methods. We observed that impurities give similar effects on various optical constants of s- and d-wave superconductors; the greater the impurities the more distinct the gap feature and the lower the superfluid density. However, the s-wave superconductor gives the superconducting gap feature more clearly than the d-wave superconductor because in the d-wave superconductors the optical quantities are averaged over the anisotropic Fermi surface. Our results supply helpful information to see how characteristic features of the electron-boson spectral function and the s- and d-wave superconducting gaps appear in various optical constants including raw reflectance spectrum. Our study may help with a thorough understanding of the usual optical analysis process. Further systematic study of experimental data collected at various conditions using the optical analysis process will help to reveal the origin of the mediated boson in the boson-exchange superconductors.

Analytical solutions of the Klein-Gordon equation for Manning-Rosen potential with centrifugal term through Nikiforov-Uvarov method

NASA Astrophysics Data System (ADS)

Hatami, N.; Setare, M. R.

2017-10-01

We present approximate analytical solutions of the Klein-Gordon equation with arbitrary l state for the Manning-Rosen potential using the Nikiforov-Uvarov method and adopting the approximation scheme for the centrifugal term. We provide the bound state energy spectrum and the wave function in terms of the hypergeometric functions.

Vertical tilts of tropospheric waves - Observations and theory

NASA Technical Reports Server (NTRS)

Ebisuzaki, Wesley

1991-01-01

Two methods are used to investigate the vertical tilts of planetary waves as functions of zonal wavenumber and frequency. The vertical tilts are computed by cross-spectral analysis of the geopotential heights at different pressures. In the midlatitude troposphere, the eastward-moving waves had a westward tilt with height, as expected, but the westward-moving waves with frequencies higher than 0.2/d showed statistically significant eastward vertical tilts. For a free Rossby wave, this implies that the Eliassen-Palm flux is downward along with its energy propagation. A downward energy propagation suggests an upper-level source of these waves. It is proposed that the eastward-tilting waves were forced by the nonlinear interaction of stationary waves and baroclinically unstable cyclone-scale waves. The predicted vertical tilt and phase speed were consistent with the observations. In addition, simulations of a general circulation model were analyzed. In the control run, eastward-tilting waves disappeared when the sources of stationary waves were removed. This is consistent with the present theory.

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

NASA Astrophysics Data System (ADS)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Research on theoretical optimization and experimental verification of minimum resistance hull form based on Rankine source method

NASA Astrophysics Data System (ADS)

Zhang, Bao-Ji; Zhang, Zhu-Xin

2015-09-01

To obtain low resistance and high efficiency energy-saving ship, minimum total resistance hull form design method is studied based on potential flow theory of wave-making resistance and considering the effects of tail viscous separation. With the sum of wave resistance and viscous resistance as objective functions and the parameters of B-Spline function as design variables, mathematical models are built using Nonlinear Programming Method (NLP) ensuring the basic limit of displacement and considering rear viscous separation. We develop ship lines optimization procedures with intellectual property rights. Series60 is used as parent ship in optimization design to obtain improved ship (Series60-1) theoretically. Then drag tests for the improved ship (Series60-1) is made to get the actual minimum total resistance hull form.

Test of high-resolution 3D P-wave velocity model of Poland by back-azimuthal sections of teleseismic receiver function

NASA Astrophysics Data System (ADS)

Wilde-Piorko, Monika; Polkowski, Marcin; Grad, Marek

2015-04-01

Geological and seismic structure under area of Poland is well studied by over one hundred thousand boreholes, over thirty deep seismic refraction and wide angle reflection profiles and by vertical seismic profiling, magnetic, gravity, magnetotelluric and thermal methods. Compilation of these studies allowed to create a high-resolution 3D P-wave velocity model down to 60 km depth in the area of Poland (Polkowski et al. 2014). Model also provides details about the geometry of main layers of sediments (Tertiary and Quaternary, Cretaceous, Jurassic, Triassic, Permian, old Paleozoic), consolidated/crystalline crust (upper, middle and lower) and uppermost mantle. This model gives an unique opportunity for calculation synthetic receiver function and compering it with observed receiver function calculated for permanent and temporary seismic stations. Modified ray-tracing method (Langston, 1977) can be used directly to calculate the response of the structure with dipping interfaces to the incoming plane wave with fixed slowness and back-azimuth. So, 3D P-wave velocity model has been interpolated to 2.5D P-wave velocity model beneath each seismic station and back-azimuthal sections of components of receiver function have been calculated. Vp/Vs ratio is assumed to be 1.8, 1.67, 1.73, 1.77 and 1.8 in the sediments, upper/middle/lower consolidated/crystalline crust and uppermost mantle, respectively. Densities were calculated with combined formulas of Berteussen (1977) and Gardner et al. (1974). Additionally, to test a visibility of the lithosphere-asthenosphere boundary phases at receiver function sections models have been extended to 250 km depth based on P4-mantle model (Wilde-Piórko et al., 2010). National Science Centre Poland provided financial support for this work by NCN grant DEC-2011/02/A/ST10/00284 and by NCN grant UMO-2011/01/B/ST10/06653.

Quantification of changes in skin hydration and sebum after tape stripping using infrared spectroscopy

NASA Astrophysics Data System (ADS)

Ezerskaia, A.; Pereira, S. F.; Urbach, H. P.; Varghese, B.

2017-02-01

Skin barrier function relies on well balanced water and lipid system of stratum corneum. Optimal hydration and oiliness levels are indicators of skin health and integrity. We demonstrate an accurate and sensitive depth profiling of stratum corneum sebum and hydration levels using short wave infrared spectroscopy in the spectral range around 1720 nm. We demonstrate that short wave infrared spectroscopic technique combined with tape stripping can provide morequantitative and more reliable skin barrier function information in the low hydration regime, compared to conventional biophysical methods.

Spin-waves in thin films with Dzyaloshinskii-Moriya interaction

NASA Astrophysics Data System (ADS)

Diep, H. T.; El Hog, Sahbi; Puszkarski, Henryk

2018-05-01

Using the Green's function method, we calculate the spin-wave (SW) spectrum in a thin film with quantum Heisenberg spins interacting with each other via an exchange interaction J and a Dzyaloshinskii-Moriya interaction of magnitude D. Due to the competition between J and D, the ground state is non collinear. We show that for large D, the first mode in the SW spectrum is proportional to the in plane wave-vector k at the limit k tending to zero. For small D, it is proportional to k2. We show that the surface modes may occur depending on the surface exchange interaction. We calculate the layer magnetizations at temperature T and the transition temperature as a function of the film thickness.

Beyond the Schr{umlt o}dinger Equation: Quantum Motion with Traversal Time Control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sokolovski, D.

1997-12-01

We study a quantum particle, for which the duration {tau} it spends in some region of space is controlled by a meter, e.g., a Larmor clock. The particle is described by a wave function {Psi}(x,t{vert_bar}{tau}) , with {vert_bar}{Psi}(x,t{vert_bar}{tau}){vert_bar}{sup 2} giving the distribution of the meter{close_quote}s readings at location x . The wave function satisfies the {open_quotes}clocked{close_quotes} Schr{umlt o}dinger equation, which we solve numerically for the cases of bound motion and wave packet scattering. The method is shown to be a natural extension of the conventional quantum mechanics. {copyright} {ital 1997} {ital The American Physical Society}

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II: Inclusion of Exchange

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, A.

2003-01-01

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE), which can be reduced to a 2d partial differential equation (pde), was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation, which is reducible to a pair of coupled pde's. The resultant scattering amplitudes, both singlet and triplet, calculated as a function of energy are in excellent agreement with converged partial wave results.

Fiber-optic delay-line stabilization of heterodyne optical signal generator and method using same

NASA Technical Reports Server (NTRS)

Logan, Ronald T. (Inventor)

1997-01-01

The present invention is a laser heterodyne frequency generator system with a stabilizer for use in the microwave and millimeter-wave frequency ranges utilizing a photonic mixer as a photonic phase detector in a stable optical fiber delay-line. Phase and frequency fluctuations of the heterodyne laser signal generators are stabilized at microwave and millimeter wave frequencies by a delay line system operating as a frequency discriminator. The present invention is free from amplifier and mixer 1/.function. noise at microwave and millimeter-wave frequencies that typically limit phase noise performance in electronic cavity stabilized electronic oscillators. Thus, 1/.function. noise due to conventional mixers is eliminated and stable optical heterodyne generation of electrical signals is achieved.

Reliability assessment of different plate theories for elastic wave propagation analysis in functionally graded plates.

PubMed

Mehrkash, Milad; Azhari, Mojtaba; Mirdamadi, Hamid Reza

2014-01-01

The importance of elastic wave propagation problem in plates arises from the application of ultrasonic elastic waves in non-destructive evaluation of plate-like structures. However, precise study and analysis of acoustic guided waves especially in non-homogeneous waveguides such as functionally graded plates are so complicated that exact elastodynamic methods are rarely employed in practical applications. Thus, the simple approximate plate theories have attracted much interest for the calculation of wave fields in FGM plates. Therefore, in the current research, the classical plate theory (CPT), first-order shear deformation theory (FSDT) and third-order shear deformation theory (TSDT) are used to obtain the transient responses of flexural waves in FGM plates subjected to transverse impulsive loadings. Moreover, comparing the results with those based on a well recognized hybrid numerical method (HNM), we examine the accuracy of the plate theories for several plates of various thicknesses under excitations of different frequencies. The material properties of the plate are assumed to vary across the plate thickness according to a simple power-law distribution in terms of volume fractions of constituents. In all analyses, spatial Fourier transform together with modal analysis are applied to compute displacement responses of the plates. A comparison of the results demonstrates the reliability ranges of the approximate plate theories for elastic wave propagation analysis in FGM plates. Furthermore, based on various examples, it is shown that whenever the plate theories are used within the appropriate ranges of plate thickness and frequency content, solution process in wave number-time domain based on modal analysis approach is not only sufficient but also efficient for finding the transient waveforms in FGM plates. Copyright © 2013 Elsevier B.V. All rights reserved.

Ground roll attenuation using polarization analysis in the t-f-k domain

NASA Astrophysics Data System (ADS)

Wang, C.; Wang, Y.

2017-07-01

S waves travel slower than P waves and have a lower dominant frequency. Therefore, applying common techniques such as time-frequency filtering and f-k filtering to separate S waves from ground roll is difficult because ground roll is also characterized by slow velocity and low frequency. In this study, we present a method for attenuating ground roll using a polarization filtering method based on the t-f-k transform. We describe the particle motion of the waves by complex vector signals. Each pair of frequency components, whose frequencies have the same absolute value but different signs, of the complex signal indicate an elliptical or linear motion. The polarization parameters of the elliptical or linear motion are explicitly related to the two Fourier coefficients. We then extend these concepts to the t-f-k domain and propose a polarization filtering method for ground roll attenuation based on the t-f-k transform. The proposed approach can define automatically the time-varying reject zones on the f-k panel at different times as a function of the reciprocal ellipticity. Four attributes, time, frequency, apparent velocity and polarization are used to identify and extract the ground roll simultaneously. Thus, the ground roll and body waves can be separated as long as they are dissimilar in one of these attributes. We compare our method with commonly used filtering techniques by applying the methods to synthetic and real seismic data. The results indicate that our method can attenuate ground roll while preserving body waves more effectively than the other methods.

Virtual plane-wave imaging via Marchenko redatuming

NASA Astrophysics Data System (ADS)

Meles, Giovanni Angelo; Wapenaar, Kees; Thorbecke, Jan

2018-04-01

Marchenko redatuming is a novel scheme used to retrieve up- and down-going Green's functions in an unknown medium. Marchenko equations are based on reciprocity theorems and are derived on the assumption of the existence of functions exhibiting space-time focusing properties once injected in the subsurface. In contrast to interferometry but similarly to standard migration methods, Marchenko redatuming only requires an estimate of the direct wave from the virtual source (or to the virtual receiver), illumination from only one side of the medium, and no physical sources (or receivers) inside the medium. In this contribution we consider a different time-focusing condition within the frame of Marchenko redatuming that leads to the retrieval of virtual plane-wave responses. As a result, it allows multiple-free imaging using only a one-dimensional sampling of the targeted model at a fraction of the computational cost of standard Marchenko schemes. The potential of the new method is demonstrated on 2D synthetic models.

Corrigendum to “A new hyperbolic auxiliary function method and exact solutions of the mBBM equation” [Commun Nonlinear Sci Numer Simul 2010;15:135-138

NASA Astrophysics Data System (ADS)

Layeni, Olawanle P.; Akinola, Ade P.

2010-09-01

The symbols w and ω were abused in article [1]. Replacing ξ + ω with ξ throughout the article (that is in Eqs. (5) and (13)-(23)) and afterwards taking w and ω to denote the (same) frequency of the traveling wave(s) set this right.

Traveling waves and conservation laws for highly nonlinear wave equations modeling Hertz chains

NASA Astrophysics Data System (ADS)

Przedborski, Michelle; Anco, Stephen C.

2017-09-01

A highly nonlinear, fourth-order wave equation that models the continuum theory of long wavelength pulses in weakly compressed, homogeneous, discrete chains with a general power-law contact interaction is studied. For this wave equation, all solitary wave solutions and all nonlinear periodic wave solutions, along with all conservation laws, are derived. The solutions are explicitly parameterized in terms of the asymptotic value of the wave amplitude in the case of solitary waves and the peak of the wave amplitude in the case of nonlinear periodic waves. All cases in which the solution expressions can be stated in an explicit analytic form using elementary functions are worked out. In these cases, explicit expressions for the total energy and total momentum for all solutions are obtained as well. The derivation of the solutions uses the conservation laws combined with an energy analysis argument to reduce the wave equation directly to a separable first-order differential equation that determines the wave amplitude in terms of the traveling wave variable. This method can be applied more generally to other highly nonlinear wave equations.

Variational approach to studying solitary waves in the nonlinear Schrödinger equation with complex potentials

DOE PAGES

Mertens, Franz G.; Cooper, Fred; Arevalo, Edward; ...

2016-09-15

Here in this paper, we discuss the behavior of solitary wave solutions of the nonlinear Schrödinger equation (NLSE) as they interact with complex potentials, using a four-parameter variational approximation based on a dissipation functional formulation of the dynamics. We concentrate on spatially periodic potentials with the periods of the real and imaginary part being either the same or different. Our results for the time evolution of the collective coordinates of our variational ansatz are in good agreement with direct numerical simulation of the NLSE. We compare our method with a collective coordinate approach of Kominis and give examples where themore » two methods give qualitatively different answers. In our variational approach, we are able to give analytic results for the small oscillation frequency of the solitary wave oscillating parameters which agree with the numerical solution of the collective coordinate equations. We also verify that instabilities set in when the slope dp(t)/dv(t) becomes negative when plotted parametrically as a function of time, where p(t) is the momentum of the solitary wave and v(t) the velocity.« less

Variational approach to studying solitary waves in the nonlinear Schrödinger equation with complex potentials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mertens, Franz G.; Cooper, Fred; Arevalo, Edward

Here in this paper, we discuss the behavior of solitary wave solutions of the nonlinear Schrödinger equation (NLSE) as they interact with complex potentials, using a four-parameter variational approximation based on a dissipation functional formulation of the dynamics. We concentrate on spatially periodic potentials with the periods of the real and imaginary part being either the same or different. Our results for the time evolution of the collective coordinates of our variational ansatz are in good agreement with direct numerical simulation of the NLSE. We compare our method with a collective coordinate approach of Kominis and give examples where themore » two methods give qualitatively different answers. In our variational approach, we are able to give analytic results for the small oscillation frequency of the solitary wave oscillating parameters which agree with the numerical solution of the collective coordinate equations. We also verify that instabilities set in when the slope dp(t)/dv(t) becomes negative when plotted parametrically as a function of time, where p(t) is the momentum of the solitary wave and v(t) the velocity.« less

The preliminary results: Seismic ambient noise Rayleigh wave tomography around Merapi volcano, central Java, Indonesia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trichandi, Rahmantara, E-mail: rachmantara.tri@gmail.com; Yudistira, Tedi; Nugraha, Andri Dian

Ambient noise tomography is relatively a new method for imaging the shallow structure of the Earth subsurface. We presents the application of this method to produce a Rayleigh wave group velocity maps around the Merapi Volcano, Central Java. Rayleigh waves group velocity maps were reconstructed from the cross-correlation of ambient noise recorded by the DOMERAPI array which consists 43 broadband seismometers. In the processing stage, we first filtered the observation data to separatethe noise from the signal that dominated by the strong volcanic activities. Next, we cross-correlate the filtered data and stack to obtain the Green’s function for all possiblemore » station pairs. Then we carefully picked the peak of each Green’s function to estimate the dispersion trend and appliedMultiple Filter Technique to obtain the dispersion curve. Inter-station group velocity curvesare inverted to produceRayleigh wave group velocity maps for periods 1 to 10 s. The resulted Rayleigh group velocity maps show the interesting features around the Merapi Volcano which generally agree with the previous studies. Merapi-Lawu Anomaly (MLA) is emerged as a relatively low anomaly in our group velocity maps.« less

The Stark Effect on the Wave Function of Tritium in Relativistic Condition

NASA Astrophysics Data System (ADS)

Supriadi, B.; Prastowo, S. H. B.; Bahri, S.; Ridlo, Z. R.; Prihandono, T.

2018-03-01

Tritium Atom is one of the isotopes of Hydrogen that has two Neutrons in the nucleus and an electron that surrounds the nucleus. The Stark Effect is an effect of a shift or polarization of the atomic spectrum caused by the external electrostatic field. The interaction between the electrons and the external electric field can be reviewed using an approximation method of perturbation theory. The perturbation theory used is a time Independent non-degenerate perturbation and reviewed to second order to obtain correction of Tritium Atomic wave function. The condition that used in the system is a relativistic condition by reviewing the movement of electrons within the Atom. The effects of relativity also affect the correction of the wave function of Atom Tritium in the ground state. Tritium is radioactive material that is still relatively safe, and one of the applications of Tritium Atom is on the battery of betavoltaics (Nano Tritium Battery).

Homogeneous quantum electrodynamic turbulence

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1992-01-01

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

Constructing topological models by symmetrization: A projected entangled pair states study

NASA Astrophysics Data System (ADS)

Fernández-González, Carlos; Mong, Roger S. K.; Landon-Cardinal, Olivier; Pérez-García, David; Schuch, Norbert

2016-10-01

Symmetrization of topologically ordered wave functions is a powerful method for constructing new topological models. Here we study wave functions obtained by symmetrizing quantum double models of a group G in the projected entangled pair states (PEPS) formalism. We show that symmetrization naturally gives rise to a larger symmetry group G ˜ which is always non-Abelian. We prove that by symmetrizing on sufficiently large blocks, one can always construct wave functions in the same phase as the double model of G ˜. In order to understand the effect of symmetrization on smaller patches, we carry out numerical studies for the toric code model, where we find strong evidence that symmetrizing on individual spins gives rise to a critical model which is at the phase transitions of two inequivalent toric codes, obtained by anyon condensation from the double model of G ˜.

Unitary evolution of the quantum Universe with a Brown-Kuchař dust

NASA Astrophysics Data System (ADS)

Maeda, Hideki

2015-12-01

We study the time evolution of a wave function for the spatially flat Friedmann-Lemaître-Robertson-Walker Universe governed by the Wheeler-DeWitt equation in both analytical and numerical methods. We consider a Brown-Kuchař dust as a matter field in order to introduce a ‘clock’ in quantum cosmology and adopt the Laplace-Beltrami operator-ordering. The Hamiltonian operator admits an infinite number of self-adjoint extensions corresponding to a one-parameter family of boundary conditions at the origin in the minisuperspace. For any value of the extension parameter in the boundary condition, the evolution of a wave function is unitary and the classical initial singularity is avoided and replaced by the big bounce in the quantum system. Exact wave functions show that the expectation value of the spatial volume of the Universe obeys the classical-time evolution in the late time but its variance diverges.

Chemical Bonding: The Orthogonal Valence-Bond View

PubMed Central

Sax, Alexander F.

2015-01-01

Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF) wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbitals (MO) used to construct the wave functions. The transformation of such wave functions into valence bond (VB) wave functions, which are based on localized orbitals, reveals the hidden information; this transformation is called a VB reading of MCSCF wave functions. The two-electron VB wave functions describing the Lewis electron pair that connects two atoms are frequently called covalent or neutral, suggesting that these wave functions describe an electronic situation where two electrons are never located at the same atom; such electronic situations and the wave functions describing them are called ionic. When the distance between two atoms decreases, however, every covalent VB wave function composed of non-orthogonal atomic orbitals changes its character from neutral to ionic. However, this change in the character of conventional VB wave functions is hidden by its mathematical form. Orthogonal VB wave functions composed of orthonormalized orbitals never change their character. When localized fragment orbitals are used instead of atomic orbitals, one can decide which local information is revealed and which remains hidden. In this paper, we analyze four chemical reactions by transforming the MCSCF wave functions into orthogonal VB wave functions; we show how the reactions are influenced by changing the atoms involved or by changing their local symmetry. Using orthogonal instead of non-orthogonal orbitals is not just a technical issue; it also changes the interpretation, revealing the properties of wave functions that remain otherwise undetected. PMID:25906476

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

A baroclinic quasigeostrophic open ocean model

NASA Technical Reports Server (NTRS)

Miller, R. N.; Robinson, A. R.; Haidvogel, D. B.

1983-01-01

A baroclinic quasigeostrophic open ocean model is presented, calibrated by a series of test problems, and demonstrated to be feasible and efficient for application to realistic mid-oceanic mesoscale eddy flow regimes. Two methods of treating the depth dependence of the flow, a finite difference method and a collocation method, are tested and intercompared. Sample Rossby wave calculations with and without advection are performed with constant stratification and two levels of nonlinearity, one weaker than and one typical of real ocean flows. Using exact analytical solutions for comparison, the accuracy and efficiency of the model is tabulated as a function of the computational parameters and stability limits set; typically, errors were controlled between 1 percent and 10 percent RMS after two wave periods. Further Rossby wave tests with realistic stratification and wave parameters chosen to mimic real ocean conditions were performed to determine computational parameters for use with real and simulated data. Finally, a prototype calculation with quasiturbulent simulated data was performed successfully, which demonstrates the practicality of the model for scientific use.

Nonlinear optimization method of ship floating condition calculation in wave based on vector

NASA Astrophysics Data System (ADS)

Ding, Ning; Yu, Jian-xing

2014-08-01

Ship floating condition in regular waves is calculated. New equations controlling any ship's floating condition are proposed by use of the vector operation. This form is a nonlinear optimization problem which can be solved using the penalty function method with constant coefficients. And the solving process is accelerated by dichotomy. During the solving process, the ship's displacement and buoyant centre have been calculated by the integration of the ship surface according to the waterline. The ship surface is described using an accumulative chord length theory in order to determine the displacement, the buoyancy center and the waterline. The draught forming the waterline at each station can be found out by calculating the intersection of the ship surface and the wave surface. The results of an example indicate that this method is exact and efficient. It can calculate the ship floating condition in regular waves as well as simplify the calculation and improve the computational efficiency and the precision of results.

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Nakatani, Naoki; Tsuchiizu, Masahisa; Fromager, Emmanuel

2018-06-01

Site-occupation embedding theory (SOET) is an alternative formulation of density functional theory (DFT) for model Hamiltonians where the fully interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting (rather than a noninteracting) one. It provides a rigorous framework for combining wave-function (or Green function)-based methods with DFT. In this work, exact expressions for the per-site energy and double occupation of the uniform Hubbard model are derived in the context of SOET. As readily seen from these derivations, the so-called bath contribution to the per-site correlation energy is, in addition to the latter, the key density functional quantity to model in SOET. Various approximations based on Bethe ansatz and perturbative solutions to the Hubbard and single-impurity Anderson models are constructed and tested on a one-dimensional ring. The self-consistent calculation of the embedded impurity wave function has been performed with the density-matrix renormalization group method. It has been shown that promising results are obtained in specific regimes of correlation and density. Possible further developments have been proposed in order to provide reliable embedding functionals and potentials.

Low-Cost Blast Wave Generator for Studies of Hearing Loss and Brain Injury: Blast Wave Effects in Closed Spaces

PubMed Central

Newman, Andrew J.; Hayes, Sarah H.; Rao, Abhiram S.; Allman, Brian L.; Manohar, Senthilvelan; Ding, Dalian; Stolzberg, Daniel; Lobarinas, Edward; Mollendorf, Joseph C.; Salvi, Richard

2015-01-01

Background Military personnel and civilians living in areas of armed conflict have increased risk of exposure to blast overpressures that can cause significant hearing loss and/or brain injury. The equipment used to simulate comparable blast overpressures in animal models within laboratory settings is typically very large and prohibitively expensive. New Method To overcome the fiscal and space limitations introduced by previously reported blast wave generators, we developed a compact, low-cost blast wave generator to investigate the effects of blast exposures on the auditory system and brain. Results The blast wave generator was constructed largely from off the shelf components, and reliably produced blasts with peak sound pressures of up to 198 dB SPL (159.3 kPa) that were qualitatively similar to those produced from muzzle blasts or explosions. Exposure of adult rats to 3 blasts of 188 dB peak SPL (50.4 kPa) resulted in significant loss of cochlear hair cells, reduced outer hair cell function and a decrease in neurogenesis in the hippocampus. Comparison to existing methods Existing blast wave generators are typically large, expensive, and are not commercially available. The blast wave generator reported here provides a low-cost method of generating blast waves in a typical laboratory setting. Conclusions This compact blast wave generator provides scientists with a low cost device for investigating the biological mechanisms involved in blast wave injury to the rodent cochlea and brain that may model many of the damaging effects sustained by military personnel and civilians exposed to intense blasts. PMID:25597910

Matrix product state representation of quasielectron wave functions

NASA Astrophysics Data System (ADS)

Kjäll, J.; Ardonne, E.; Dwivedi, V.; Hermanns, M.; Hansson, T. H.

2018-05-01

Matrix product state techniques provide a very efficient way to numerically evaluate certain classes of quantum Hall wave functions that can be written as correlators in two-dimensional conformal field theories. Important examples are the Laughlin and Moore-Read ground states and their quasihole excitations. In this paper, we extend the matrix product state techniques to evaluate quasielectron wave functions, a more complex task because the corresponding conformal field theory operator is not local. We use our method to obtain density profiles for states with multiple quasielectrons and quasiholes, and to calculate the (mutual) statistical phases of the excitations with high precision. The wave functions we study are subject to a known difficulty: the position of a quasielectron depends on the presence of other quasiparticles, even when their separation is large compared to the magnetic length. Quasielectron wave functions constructed using the composite fermion picture, which are topologically equivalent to the quasielectrons we study, have the same problem. This flaw is serious in that it gives wrong results for the statistical phases obtained by braiding distant quasiparticles. We analyze this problem in detail and show that it originates from an incomplete screening of the topological charges, which invalidates the plasma analogy. We demonstrate that this can be remedied in the case when the separation between the quasiparticles is large, which allows us to obtain the correct statistical phases. Finally, we propose that a modification of the Laughlin state, that allows for local quasielectron operators, should have good topological properties for arbitrary configurations of excitations.

Determination of plane stress state using terahertz time-domain spectroscopy

PubMed Central

Wang, Zhiyong; Kang, Kai; Wang, Shibin; Li, Lin'an; Xu, Ningning; Han, Jiaguang; He, Mingxia; Wu, Liang; Zhang, Weili

2016-01-01

THz wave has been increasingly applied in engineering practice. One of its outstanding advantages is the penetrability through certain optically opaque materials, whose interior properties could be therefore obtained. In this report, we develop an experimental method to determine the plane stress state of optically opaque materials based on the stress-optical law using terahertz time-domain spectroscopy (THz-TDS). In this method, two polarizers are combined into the conventional THz-TDS system to sense and adjust the polarization state of THz waves and a theoretical model is established to describe the relationship between phase delay of the received THz wave and the plane stress applied on the specimen. Three stress parameters that represent the plane stress state are finally determined through an error function of THz wave phase-delay. Experiments were conducted on polytetrafluoroethylene (PTFE) specimen and a reasonably good agreement was found with measurement using traditional strain gauges. The presented results validate the effectiveness of the proposed method. The proposed method could be further used in nondestructive tests for a wide range of optically opaque materials. PMID:27824112

Multi-domain boundary element method for axi-symmetric layered linear acoustic systems

NASA Astrophysics Data System (ADS)

Reiter, Paul; Ziegelwanger, Harald

2017-12-01

Homogeneous porous materials like rock wool or synthetic foam are the main tool for acoustic absorption. The conventional absorbing structure for sound-proofing consists of one or multiple absorbers placed in front of a rigid wall, with or without air-gaps in between. Various models exist to describe these so called multi-layered acoustic systems mathematically for incoming plane waves. However, there is no efficient method to calculate the sound field in a half space above a multi layered acoustic system for an incoming spherical wave. In this work, an axi-symmetric multi-domain boundary element method (BEM) for absorbing multi layered acoustic systems and incoming spherical waves is introduced. In the proposed BEM formulation, a complex wave number is used to model absorbing materials as a fluid and a coordinate transformation is introduced which simplifies singular integrals of the conventional BEM to non-singular radial and angular integrals. The radial and angular part are integrated analytically and numerically, respectively. The output of the method can be interpreted as a numerical half space Green's function for grounds consisting of layered materials.

Determination of plane stress state using terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Wang, Zhiyong; Kang, Kai; Wang, Shibin; Li, Lin'an; Xu, Ningning; Han, Jiaguang; He, Mingxia; Wu, Liang; Zhang, Weili

2016-11-01

THz wave has been increasingly applied in engineering practice. One of its outstanding advantages is the penetrability through certain optically opaque materials, whose interior properties could be therefore obtained. In this report, we develop an experimental method to determine the plane stress state of optically opaque materials based on the stress-optical law using terahertz time-domain spectroscopy (THz-TDS). In this method, two polarizers are combined into the conventional THz-TDS system to sense and adjust the polarization state of THz waves and a theoretical model is established to describe the relationship between phase delay of the received THz wave and the plane stress applied on the specimen. Three stress parameters that represent the plane stress state are finally determined through an error function of THz wave phase-delay. Experiments were conducted on polytetrafluoroethylene (PTFE) specimen and a reasonably good agreement was found with measurement using traditional strain gauges. The presented results validate the effectiveness of the proposed method. The proposed method could be further used in nondestructive tests for a wide range of optically opaque materials.

Synconset Waves and Chains: Spiking Onsets in Synchronous Populations Predict and Are Predicted by Network Structure

PubMed Central

Raghavan, Mohan; Amrutur, Bharadwaj; Narayanan, Rishikesh; Sikdar, Sujit Kumar

2013-01-01

Synfire waves are propagating spike packets in synfire chains, which are feedforward chains embedded in random networks. Although synfire waves have proved to be effective quantification for network activity with clear relations to network structure, their utilities are largely limited to feedforward networks with low background activity. To overcome these shortcomings, we describe a novel generalisation of synfire waves, and define ‘synconset wave’ as a cascade of first spikes within a synchronisation event. Synconset waves would occur in ‘synconset chains’, which are feedforward chains embedded in possibly heavily recurrent networks with heavy background activity. We probed the utility of synconset waves using simulation of single compartment neuron network models with biophysically realistic conductances, and demonstrated that the spread of synconset waves directly follows from the network connectivity matrix and is modulated by top-down inputs and the resultant oscillations. Such synconset profiles lend intuitive insights into network organisation in terms of connection probabilities between various network regions rather than an adjacency matrix. To test this intuition, we develop a Bayesian likelihood function that quantifies the probability that an observed synfire wave was caused by a given network. Further, we demonstrate it's utility in the inverse problem of identifying the network that caused a given synfire wave. This method was effective even in highly subsampled networks where only a small subset of neurons were accessible, thus showing it's utility in experimental estimation of connectomes in real neuronal-networks. Together, we propose synconset chains/waves as an effective framework for understanding the impact of network structure on function, and as a step towards developing physiology-driven network identification methods. Finally, as synconset chains extend the utilities of synfire chains to arbitrary networks, we suggest utilities of our framework to several aspects of network physiology including cell assemblies, population codes, and oscillatory synchrony. PMID:24116018

Extension of the spatial autocorrelation (SPAC) method to mixed-component correlations of surface waves

USGS Publications Warehouse

Haney, Matthew M.; Mikesell, T. Dylan; van Wijk, Kasper; Nakahara, Hisashi

2012-01-01

Using ambient seismic noise for imaging subsurface structure dates back to the development of the spatial autocorrelation (SPAC) method in the 1950s. We present a theoretical analysis of the SPAC method for multicomponent recordings of surface waves to determine the complete 3 × 3 matrix of correlations between all pairs of three-component motions, called the correlation matrix. In the case of isotropic incidence, when either Rayleigh or Love waves arrive from all directions with equal power, the only non-zero off-diagonal terms in the matrix are the vertical–radial (ZR) and radial–vertical (RZ) correlations in the presence of Rayleigh waves. Such combinations were not considered in the development of the SPAC method. The method originally addressed the vertical–vertical (ZZ), RR and TT correlations, hence the name spatial autocorrelation. The theoretical expressions we derive for the ZR and RZ correlations offer additional ways to measure Rayleigh wave dispersion within the SPAC framework. Expanding on the results for isotropic incidence, we derive the complete correlation matrix in the case of generally anisotropic incidence. We show that the ZR and RZ correlations have advantageous properties in the presence of an out-of-plane directional wavefield compared to ZZ and RR correlations. We apply the results for mixed-component correlations to a data set from Akutan Volcano, Alaska and find consistent estimates of Rayleigh wave phase velocity from ZR compared to ZZ correlations. This work together with the recently discovered connections between the SPAC method and time-domain correlations of ambient noise provide further insights into the retrieval of surface wave Green’s functions from seismic noise.

Spherical shock waves in general relativity

NASA Astrophysics Data System (ADS)

Nutku, Y.

1991-11-01

We present the metric appropriate to a spherical shock wave in the framework of general relativity. This is a Petrov type-N vacuum solution of the Einstein field equations where the metric is continuous across the shock and the Riemann tensor suffers a step-function discontinuity. Spherical gravitational waves are described by type-N Robinson-Trautman metrics. However, for shock waves the Robinson-Trautman solutions are unacceptable because the metric becomes discontinuous in the Robinson-Trautman coordinate system. Other coordinate systems that have so far been introduced for describing Robinson-Trautman solutions also suffer from the same defect. We shall present the C0-form of the metric appropriate to spherical shock waves using Penrose's approach of identification with warp. Further extensions of Penrose's method yield accelerating, as well as coupled electromagnetic-gravitational shock-wave solutions.

Two-dimensional interaction of a shear flow with a free surface in a stratified fluid and its solitary-wave solutions via mathematical methods

NASA Astrophysics Data System (ADS)

Seadawy, Aly R.

2017-12-01

In this study, we presented the problem formulations of models for internal solitary waves in a stratified shear flow with a free surface. The nonlinear higher order of extended KdV equations for the free surface displacement is generated. We derived the coefficients of the nonlinear higher-order extended KdV equation in terms of integrals of the modal function for the linear long-wave theory. The wave amplitude potential and the fluid pressure of the extended KdV equation in the form of solitary-wave solutions are deduced. We discussed and analyzed the stability of the obtained solutions and the movement role of the waves by making graphs of the exact solutions.

Riccati parameterized self-similar waves in two-dimensional graded-index waveguide

NASA Astrophysics Data System (ADS)

Kumar De, Kanchan; Goyal, Amit; Raju, Thokala Soloman; Kumar, C. N.; Panigrahi, Prasanta K.

2015-04-01

An analytical method based on gauge-similarity transformation technique has been employed for mapping a (2+1)- dimensional variable coefficient coupled nonlinear Schrödinger equations (vc-CNLSE) with dispersion, nonlinearity and gain to standard NLSE. Under certain functional relations we construct a large family of self-similar waves in the form of bright similaritons, Akhmediev breathers and rogue waves. We report the effect of dispersion on the intensity of the solitary waves. Further, we illustrate the procedure to amplify the intensity of self-similar waves using isospectral Hamiltonian approach. This approach provides an efficient mechanism to generate analytically a wide class of tapering profiles and widths by exploiting the Riccati parameter. Equivalently, it enables one to control efficiently the self-similar wave structures and hence their evolution.

Contrast improvement of continuous wave diffuse optical tomography reconstruction by hybrid approach using least square and genetic algorithm

NASA Astrophysics Data System (ADS)

Patra, Rusha; Dutta, Pranab K.

2015-07-01

Reconstruction of the absorption coefficient of tissue with good contrast is of key importance in functional diffuse optical imaging. A hybrid approach using model-based iterative image reconstruction and a genetic algorithm is proposed to enhance the contrast of the reconstructed image. The proposed method yields an observed contrast of 98.4%, mean square error of 0.638×10-3, and object centroid error of (0.001 to 0.22) mm. Experimental validation of the proposed method has also been provided with tissue-like phantoms which shows a significant improvement in image quality and thus establishes the potential of the method for functional diffuse optical tomography reconstruction with continuous wave setup. A case study of finger joint imaging is illustrated as well to show the prospect of the proposed method in clinical diagnosis. The method can also be applied to the concentration measurement of a region of interest in a turbid medium.

Multimodal determination of Rayleigh dispersion and attenuation curves using the circle fit method

NASA Astrophysics Data System (ADS)

Verachtert, R.; Lombaert, G.; Degrande, G.

2018-03-01

This paper introduces the circle fit method for the determination of multi-modal Rayleigh dispersion and attenuation curves as part of a Multichannel Analysis of Surface Waves (MASW) experiment. The wave field is transformed to the frequency-wavenumber (fk) domain using a discretized Hankel transform. In a Nyquist plot of the fk-spectrum, displaying the imaginary part against the real part, the Rayleigh wave modes correspond to circles. The experimental Rayleigh dispersion and attenuation curves are derived from the angular sweep of the central angle of these circles. The method can also be applied to the analytical fk-spectrum of the Green's function of a layered half-space in order to compute dispersion and attenuation curves, as an alternative to solving an eigenvalue problem. A MASW experiment is subsequently simulated for a site with a regular velocity profile and a site with a soft layer trapped between two stiffer layers. The performance of the circle fit method to determine the dispersion and attenuation curves is compared with the peak picking method and the half-power bandwidth method. The circle fit method is found to be the most accurate and robust method for the determination of the dispersion curves. When determining attenuation curves, the circle fit method and half-power bandwidth method are accurate if the mode exhibits a sharp peak in the fk-spectrum. Furthermore, simulated and theoretical attenuation curves determined with the circle fit method agree very well. A similar correspondence is not obtained when using the half-power bandwidth method. Finally, the circle fit method is applied to measurement data obtained for a MASW experiment at a site in Heverlee, Belgium. In order to validate the soil profile obtained from the inversion procedure, force-velocity transfer functions were computed and found in good correspondence with the experimental transfer functions, especially in the frequency range between 5 and 80 Hz.

An Efficient Multiscale Finite-Element Method for Frequency-Domain Seismic Wave Propagation

DOE PAGES

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-02-13

The frequency-domain seismic-wave equation, that is, the Helmholtz equation, has many important applications in seismological studies, yet is very challenging to solve, particularly for large geological models. Iterative solvers, domain decomposition, or parallel strategies can partially alleviate the computational burden, but these approaches may still encounter nontrivial difficulties in complex geological models where a sufficiently fine mesh is required to represent the fine-scale heterogeneities. We develop a novel numerical method to solve the frequency-domain acoustic wave equation on the basis of the multiscale finite-element theory. We discretize a heterogeneous model with a coarse mesh and employ carefully constructed high-order multiscalemore » basis functions to form the basis space for the coarse mesh. Solved from medium- and frequency-dependent local problems, these multiscale basis functions can effectively capture themedium’s fine-scale heterogeneity and the source’s frequency information, leading to a discrete system matrix with a much smaller dimension compared with those from conventional methods.We then obtain an accurate solution to the acoustic Helmholtz equation by solving only a small linear system instead of a large linear system constructed on the fine mesh in conventional methods.We verify our new method using several models of complicated heterogeneities, and the results show that our new multiscale method can solve the Helmholtz equation in complex models with high accuracy and extremely low computational costs.« less

An Efficient Multiscale Finite-Element Method for Frequency-Domain Seismic Wave Propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Kai; Fu, Shubin; Chung, Eric T.

The frequency-domain seismic-wave equation, that is, the Helmholtz equation, has many important applications in seismological studies, yet is very challenging to solve, particularly for large geological models. Iterative solvers, domain decomposition, or parallel strategies can partially alleviate the computational burden, but these approaches may still encounter nontrivial difficulties in complex geological models where a sufficiently fine mesh is required to represent the fine-scale heterogeneities. We develop a novel numerical method to solve the frequency-domain acoustic wave equation on the basis of the multiscale finite-element theory. We discretize a heterogeneous model with a coarse mesh and employ carefully constructed high-order multiscalemore » basis functions to form the basis space for the coarse mesh. Solved from medium- and frequency-dependent local problems, these multiscale basis functions can effectively capture themedium’s fine-scale heterogeneity and the source’s frequency information, leading to a discrete system matrix with a much smaller dimension compared with those from conventional methods.We then obtain an accurate solution to the acoustic Helmholtz equation by solving only a small linear system instead of a large linear system constructed on the fine mesh in conventional methods.We verify our new method using several models of complicated heterogeneities, and the results show that our new multiscale method can solve the Helmholtz equation in complex models with high accuracy and extremely low computational costs.« less

Estimating the Wet-Rock P-Wave Velocity from the Dry-Rock P-Wave Velocity for Pyroclastic Rocks

NASA Astrophysics Data System (ADS)

Kahraman, Sair; Fener, Mustafa; Kilic, Cumhur Ozcan

2017-07-01

Seismic methods are widely used for the geotechnical investigations in volcanic areas or for the determination of the engineering properties of pyroclastic rocks in laboratory. Therefore, developing a relation between the wet- and dry-rock P-wave velocities will be helpful for engineers when evaluating the formation characteristics of pyroclastic rocks. To investigate the predictability of the wet-rock P-wave velocity from the dry-rock P-wave velocity for pyroclastic rocks P-wave velocity measurements were conducted on 27 different pyroclastic rocks. In addition, dry-rock S-wave velocity measurements were conducted. The test results were modeled using Gassmann's and Wood's theories and it was seen that estimates for saturated P-wave velocity from the theories fit well measured data. For samples having values of less and greater than 20%, practical equations were derived for reliably estimating wet-rock P-wave velocity as function of dry-rock P-wave velocity.

Soliton-cnoidal interactional wave solutions for the reduced Maxwell-Bloch equations

NASA Astrophysics Data System (ADS)

Huang, Li-Li; Qiao, Zhi-Jun; Chen, Yong

2018-02-01

Based on nonlocal symmetry method, localized excitations and interactional solutions are investigated for the reduced Maxwell-Bloch equations. The nonlocal symmetries of the reduced Maxwell-Bloch equations are obtained by the truncated Painleve expansion approach and the Mobious invariant property. The nonlocal symmetries are localized to a prolonged system by introducing suitable auxiliary dependent variables. The extended system can be closed and a novel Lie point symmetry system is constructed. By solving the initial value problems, a new type of finite symmetry transformations is obtained to derive periodic waves, Ma breathers and breathers travelling on the background of periodic line waves. Then rich exact interactional solutions are derived between solitary waves and other waves including cnoidal waves, rational waves, Painleve waves, and periodic waves through similarity reductions. In particular, several new types of localized excitations including rogue waves are found, which stem from the arbitrary function generated in the process of similarity reduction. By computer numerical simulation, the dynamics of these localized excitations and interactional solutions are discussed, which exhibit meaningful structures.

Time-domain hybrid method for simulating large amplitude motions of ships advancing in waves

NASA Astrophysics Data System (ADS)

Liu, Shukui; Papanikolaou, Apostolos D.

2011-03-01

Typical results obtained by a newly developed, nonlinear time domain hybrid method for simulating large amplitude motions of ships advancing with constant forward speed in waves are presented. The method is hybrid in the way of combining a time-domain transient Green function method and a Rankine source method. The present approach employs a simple double integration algorithm with respect to time to simulate the free-surface boundary condition. During the simulation, the diffraction and radiation forces are computed by pressure integration over the mean wetted surface, whereas the incident wave and hydrostatic restoring forces/moments are calculated on the instantaneously wetted surface of the hull. Typical numerical results of application of the method to the seakeeping performance of a standard containership, namely the ITTC S175, are herein presented. Comparisons have been made between the results from the present method, the frequency domain 3D panel method (NEWDRIFT) of NTUA-SDL and available experimental data and good agreement has been observed for all studied cases between the results of the present method and comparable other data.

Combination of complex momentum representation and Green's function methods in relativistic mean-field theory

NASA Astrophysics Data System (ADS)

Shi, Min; Niu, Zhong-Ming; Liang, Haozhao

2018-06-01

We have combined the complex momentum representation method with the Green's function method in the relativistic mean-field framework to establish the RMF-CMR-GF approach. This new approach is applied to study the halo structure of 74Ca. All the continuum level density of concerned resonant states are calculated accurately without introducing any unphysical parameters, and they are independent of the choice of integral contour. The important single-particle wave functions and densities for the halo phenomenon in 74Ca are discussed in detail.

Surface phonons and elastic surface waves

NASA Astrophysics Data System (ADS)

Büscher, H.; Klein-Heßling, W.; Ludwig, W.

Theoretical investigations on the dynamics of the (001), (110) and (111) surfaces of some cubic metals (Ag, Cu, Ni) will be reviewed. Both, lattice dynamical and continuum theoretical results are obtained via a Green's function formalism. The main attitude of this paper is the comparison of our results with experiments and with results obtained via slab-calculations. The calculation of elastic surface waves has been performed using a modified surface-green-function-matching method. We have used two different approaches of calculation the bulk Green's function (a) using the spectral representation and (b) a method, what works on residues. The investigations are carried out using shortrange phenomenological potentials. The atomic force constants in the first surface layers are modified to describe surface phonon anomalies, observed by experiments. In the case of Ag (100) and Ag(110) we conclude that the detection of odd symmetry shear modes by Erskine et al. [1 a, b] was not very accurate.

The Precambrian crustal structure of East Africa

NASA Astrophysics Data System (ADS)

Young, A. J.; Tugume, F.; Nyblade, A.; Julia, J.; Mulibo, G.

2011-12-01

We present new results on crustal structure from East Africa from analyzing P wave receiver functions. The data for this study come from temporary AfricaArray broadband seismic stations deployed between 2007 and 2011 in Uganda, Tanzania and Zambia. Receiver functions have been computed using an iterative deconvolution method. Crustal structure has been imaged using the H-k stacking method and by jointly inverting the receiver functions and surface wave phase and group velocities. The results show remarkably uniform crust throughout the Archean and Proterozoic terrains that comprise the Precambrian tectonic framework of the region. Crustal thickness for most terrains is between 37 and 40 km, and Poisson's ratio is between 0.25 and 0.27. Results from the joint inversion yield average crustal Vs values of 3.6 to 3.7 km/s. For most terrains, a thin (1-5 km) thick high velocity (Vs>4.0 km/s) is found at the base of the crust.

Functional Neuroimaging of Spike-Wave Seizures

PubMed Central

Motelow, Joshua E.; Blumenfeld, Hal

2013-01-01

Generalized spike-wave seizures are typically brief events associated with dynamic changes in brain physiology, metabolism, and behavior. Functional magnetic resonance imaging (fMRI) provides a relatively high spatio-temporal resolution method for imaging cortical-subcortical network activity during spike-wave seizures. Patients with spike-wave seizures often have episodes of staring and unresponsiveness which interfere with normal behavior. Results from human fMRI studies suggest that spike-wave seizures disrupt specific networks in the thalamus and fronto-parietal association cortex which are critical for normal attentive consciousness. However, the neuronal activity underlying imaging changes seen during fMRI is not well understood, particularly in abnormal conditions such as seizures. Animal models have begun to provide important fundamental insights into the neuronal basis for fMRI changes during spike-wave activity. Work from these models including both fMRI and direct neuronal recordings suggest that, like in humans, specific cortical-subcortical networks are involved in spike-wave, while other regions are spared. Regions showing fMRI increases demonstrate correlated increases in neuronal activity in animal models. The mechanisms of fMRI decreases in spike-wave will require further investigation. A better understanding of the specific brain regions involved in generating spike-wave seizures may help guide efforts to develop targeted therapies aimed at preventing or reversing abnormal excitability in these brain regions, ultimately leading to a cure for this disorder. PMID:18839093

Method for enhancing the resolving power of ion mobility separations over a limited mobility range

DOEpatents

Shvartsburg, Alexandre A; Tang, Keqi; Smith, Richard D

2014-09-23

A method for raising the resolving power, specificity, and peak capacity of conventional ion mobility spectrometry is disclosed. Ions are separated in a dynamic electric field comprising an oscillatory field wave and opposing static field, or at least two counter propagating waves with different parameters (amplitude, profile, frequency, or speed). As the functional dependencies of mean drift velocity on the ion mobility in a wave and static field or in unequal waves differ, only single species is equilibrated while others drift in either direction and are mobility-separated. An ion mobility spectrum over a limited range is then acquired by measuring ion drift times through a fixed distance inside the gas-filled enclosure. The resolving power in the vicinity of equilibrium mobility substantially exceeds that for known traveling-wave or drift-tube IMS separations, with spectra over wider ranges obtainable by stitching multiple segments. The approach also enables low-cutoff, high-cutoff, and bandpass ion mobility filters.

Comment on “Approximate solutions of the Dirac equation for the Rosen-Morse potential including the spin-orbit centrifugal term” [J. Math. Phys. 51, 023525 (2010)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghoumaid, A.; Benamira, F.; Guechi, L.

2016-02-15

It is shown that the application of the Nikiforov-Uvarov method by Ikhdair for solving the Dirac equation with the radial Rosen-Morse potential plus the spin-orbit centrifugal term is inadequate because the required conditions are not satisfied. The energy spectra given is incorrect and the wave functions are not physically acceptable. We clarify the problem and prove that the spinor wave functions are expressed in terms of the generalized hypergeometric functions {sub 2}F{sub 1}(a, b, c; z). The energy eigenvalues for the bound states are given by the solution of a transcendental equation involving the hypergeometric function.

Sensitivity of Rayleigh wave ellipticity and implications for surface wave inversion

NASA Astrophysics Data System (ADS)

Cercato, Michele

2018-04-01

The use of Rayleigh wave ellipticity has gained increasing popularity in recent years for investigating earth structures, especially for near-surface soil characterization. In spite of its widespread application, the sensitivity of the ellipticity function to the soil structure has been rarely explored in a comprehensive and systematic manner. To this end, a new analytical method is presented for computing the sensitivity of Rayleigh wave ellipticity with respect to the structural parameters of a layered elastic half-space. This method takes advantage of the minor decomposition of the surface wave eigenproblem and is numerically stable at high frequency. This numerical procedure allowed to retrieve the sensitivity for typical near surface and crustal geological scenarios, pointing out the key parameters for ellipticity interpretation under different circumstances. On this basis, a thorough analysis is performed to assess how ellipticity data can efficiently complement surface wave dispersion information in a joint inversion algorithm. The results of synthetic and real-world examples are illustrated to analyse quantitatively the diagnostic potential of the ellipticity data with respect to the soil structure, focusing on the possible sources of misinterpretation in data inversion.

Numerical Simulation of Monitoring Corrosion in Reinforced Concrete Based on Ultrasonic Guided Waves

PubMed Central

Zheng, Zhupeng; Lei, Ying; Xue, Xin

2014-01-01

Numerical simulation based on finite element method is conducted to predict the location of pitting corrosion in reinforced concrete. Simulation results show that it is feasible to predict corrosion monitoring based on ultrasonic guided wave in reinforced concrete, and wavelet analysis can be used for the extremely weak signal of guided waves due to energy leaking into concrete. The characteristic of time-frequency localization of wavelet transform is adopted in the corrosion monitoring of reinforced concrete. Guided waves can be successfully used to identify corrosion defects in reinforced concrete with the analysis of suitable wavelet-based function and its scale. PMID:25013865

First Clinical Experience with Extracorporeally Induced Destruction of Kidney Stones by Shock Waves.

PubMed

Chaussy, Christian; Schmiedt, Egbert; Jocham, Dieter; Brendel, Walter; Forssmann, Bernd; Walther, Volker

2017-02-01

We performed extracorporeally induced destruction of kidney stones on 72 patients. No complications have resulted from the tissue exposure to high energy shock waves. Clearance studies before and after the shock wave treatment indicate no changes in renal function. The method was used successfully in all patients with stones in the renal pelvis. In none of these patients was an open operation required. Two patients with ureteral stones also were treated with shock waves but had to be operated upon because of insufficient destruction of the stone. Copyright © 2002 American Urological Association, Inc.®. Published by Elsevier Inc. All rights reserved.

The scattering of electromagnetic pulses by a slit in a conducting screen

NASA Technical Reports Server (NTRS)

Ackerknecht, W. E., III; Chen, C.-L.

1975-01-01

A direct method for calculating the impulse response of a slit in a conducting screen is presented which is derived specifically for the analysis of transient scattering by two-dimensional objects illuminated by a plane incident wave. The impulse response is obtained by assuming that the total response is composed of two sequences of diffracted waves. The solution is determined for the first two waves in one sequence by using Green's functions and the equivalence principle, for additional waves in the sequence by iteration, and for the other sequence by a transformation of coordinates. The cases of E-polarization and H-polarization are considered.

Time-periodic solutions of the Benjamin-Ono equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ambrose , D.M.; Wilkening, Jon

2008-04-01

We present a spectrally accurate numerical method for finding non-trivial time-periodic solutions of non-linear partial differential equations. The method is based on minimizing a functional (of the initial condition and the period) that is positive unless the solution is periodic, in which case it is zero. We solve an adjoint PDE to compute the gradient of this functional with respect to the initial condition. We include additional terms in the functional to specify the free parameters, which, in the case of the Benjamin-Ono equation, are the mean, a spatial phase, a temporal phase and the real part of one ofmore » the Fourier modes at t = 0. We use our method to study global paths of non-trivial time-periodic solutions connecting stationary and traveling waves of the Benjamin-Ono equation. As a starting guess for each path, we compute periodic solutions of the linearized problem by solving an infinite dimensional eigenvalue problem in closed form. We then use our numerical method to continue these solutions beyond the realm of linear theory until another traveling wave is reached (or until the solution blows up). By experimentation with data fitting, we identify the analytical form of the solutions on the path connecting the one-hump stationary solution to the two-hump traveling wave. We then derive exact formulas for these solutions by explicitly solving the system of ODE's governing the evolution of solitons using the ansatz suggested by the numerical simulations.« less

Exact analytic solution of position-dependent mass Schrödinger equation

NASA Astrophysics Data System (ADS)

Rajbongshi, Hangshadhar

2018-03-01

Exact analytic solution of position-dependent mass Schrödinger equation is generated by using extended transformation, a method of mapping a known system into a new system equipped with energy eigenvalues and corresponding wave functions. First order transformation is performed on D-dimensional radial Schrödinger equation with constant mass by taking trigonometric Pöschl-Teller potential as known system. The exactly solvable potentials with position-dependent mass generated for different choices of mass functions through first order transformation are also taken as known systems in the second order transformation performed on D-dimensional radial position-dependent mass Schrödinger equation. The solutions are fitted for "Zhu and Kroemer" ordering of ambiguity. All the wave functions corresponding to nonzero energy eigenvalues are normalizable. The new findings are that the normalizability condition of the wave functions remains independent of mass functions, and some of the generated potentials show a family relationship among themselves where power law potentials also get related to non-power law potentials and vice versa through the transformation.

Attenuation of Lg waves in the New Madrid seismic zone of the central United States using the coda normalization method

NASA Astrophysics Data System (ADS)

Nazemi, Nima; Pezeshk, Shahram; Sedaghati, Farhad

2017-08-01

Unique properties of coda waves are employed to evaluate the frequency dependent quality factor of Lg waves using the coda normalization method in the New Madrid seismic zone of the central United States. Instrument and site responses are eliminated and source functions are isolated to construct the inversion problem. For this purpose, we used 121 seismograms from 37 events with moment magnitudes, M, ranging from 2.5 to 5.2 and hypocentral distances from 120 to 440 km recorded by 11 broadband stations. A singular value decomposition (SVD) algorithm is used to extract Q values from the data, while the geometric spreading exponent is assumed to be a constant. Inversion results are then fitted with a power law equation from 3 to 12 Hz to derive the frequency dependent quality factor function. The final results of the analysis are QVLg (f) = (410 ± 38) f0.49 ± 0.05 for the vertical component and QHLg (f) = (390 ± 26) f0.56 ± 0.04 for the horizontal component, where the term after ± sign represents one standard error. For stations within the Mississippi embayment with an average sediment depth of 1 km around the Memphis metropolitan area, estimation of quality factor using the coda normalization method is not well-constrained at low frequencies (f < 3 Hz). There may be several reasons contributing to this issue, such as low frequency surface wave contamination, site effects, or even a change in coda wave scattering regime which can exacerbate the scatter of the data.

Assessment of macrovascular endothelial function using pulse wave analysis and its association with microvascular reactivity in healthy subjects.

PubMed

Ibrahim, N N I N; Rasool, A H G

2017-08-01

Pulse wave analysis (PWA) and laser Doppler fluximetry (LDF) are non-invasive methods of assessing macrovascular endothelial function and microvascular reactivity respectively. The aim of this study was to assess the correlation between macrovascular endothelial function assessed by PWA and microvascular reactivity assessed by LDF. 297 healthy and non-smoking subjects (159 females, mean age (±SD) 23.56 ± 4.54 years) underwent microvascular reactivity assessment using LDF followed by macrovascular endothelial function assessments using PWA. Pearson's correlation showed no correlation between macrovascular endothelial function and microvascular reactivity (r = -0.10, P = 0.12). There was no significant correlation between macrovascular endothelial function assessed by PWA and microvascular reactivity assessed by LDF in healthy subjects. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Guided Wave Delamination Detection and Quantification With Wavefield Data Analysis

NASA Technical Reports Server (NTRS)

Tian, Zhenhua; Campbell Leckey, Cara A.; Seebo, Jeffrey P.; Yu, Lingyu

2014-01-01

Unexpected damage can occur in aerospace composites due to impact events or material stress during off-nominal loading events. In particular, laminated composites are susceptible to delamination damage due to weak transverse tensile and inter-laminar shear strengths. Developments of reliable and quantitative techniques to detect delamination damage in laminated composites are imperative for safe and functional optimally-designed next-generation composite structures. In this paper, we investigate guided wave interactions with delamination damage and develop quantification algorithms by using wavefield data analysis. The trapped guided waves in the delamination region are observed from the wavefield data and further quantitatively interpreted by using different wavenumber analysis methods. The frequency-wavenumber representation of the wavefield shows that new wavenumbers are present and correlate to trapped waves in the damage region. These new wavenumbers are used to detect and quantify the delamination damage through the wavenumber analysis, which can show how the wavenumber changes as a function of wave propagation distance. The location and spatial duration of the new wavenumbers can be identified, providing a useful means not only for detecting the presence of delamination damage but also allowing for estimation of the delamination size. Our method has been applied to detect and quantify real delamination damage with complex geometry (grown using a quasi-static indentation technique). The detection and quantification results show the location, size, and shape of the delamination damage.

Evaluation of a wave-vector-frequency-domain method for nonlinear wave propagation

PubMed Central

Jing, Yun; Tao, Molei; Clement, Greg T.

2011-01-01

A wave-vector-frequency-domain method is presented to describe one-directional forward or backward acoustic wave propagation in a nonlinear homogeneous medium. Starting from a frequency-domain representation of the second-order nonlinear acoustic wave equation, an implicit solution for the nonlinear term is proposed by employing the Green’s function. Its approximation, which is more suitable for numerical implementation, is used. An error study is carried out to test the efficiency of the model by comparing the results with the Fubini solution. It is shown that the error grows as the propagation distance and step-size increase. However, for the specific case tested, even at a step size as large as one wavelength, sufficient accuracy for plane-wave propagation is observed. A two-dimensional steered transducer problem is explored to verify the nonlinear acoustic field directional independence of the model. A three-dimensional single-element transducer problem is solved to verify the forward model by comparing it with an existing nonlinear wave propagation code. Finally, backward-projection behavior is examined. The sound field over a plane in an absorptive medium is backward projected to the source and compared with the initial field, where good agreement is observed. PMID:21302985

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

Long-term Global Morphology of Gravity Wave Activity Using UARS Data

NASA Technical Reports Server (NTRS)

Eckermann, Stephen D.; Jackman, C. (Technical Monitor)

2000-01-01

An extensive body of research this quarter is documented. Further methodical analysis of temperature residuals in Cryogenic Limb Array Etalon Spectrometer (CLAES) Version 8 level 3AT data show signatures during December 1992 at middle and high northern latitudes that, when compared to Naval Research Laboratory/Mountain Wave Forecast Model (NRL)/(MWFM) mountain wave hindcasts, reveal evidence of long mountain waves in these data over Eurasia, Greenland, Scandinavia and North America. The explicit detection of gravity waves in limb-scanned Cryogenic Infrared Spectrometers and Telescopes for the Atmosphere (CRISTA) temperatures is modeled at length, to derive visibility functions. These insights are used to convert CRISTA gravity wave temperature residuals into data that more closely resemble gravity wave fluctuations detected in data from other satellite instruments, such as Microwave Limb Sounder (MLS), Limb Infrared Monitor of the Stratosphere (LIMS) and Global Positioning System/Meteorology (GPS)/(MET). Finally, newly issued mesospheric temperatures from inversion of CRISTA 15gin emissions are analyzed using a new method that uses separate Kalman fits to the ascending and descending node data. This allows us to study global gravity wave amplitudes at two local times, 12 hours apart. In the equatorial mesosphere, where a large diurnal tidal temperature signal exists, we see modulations of gravity wave activity that are consistent with gravity wave-tidal interactions produced by tidal temperature variability.

Continuous Shear Wave Elastography: a New Method to Measure in-vivo Viscoelastic Properties of Tendons

PubMed Central

Cortes, Daniel H.; Suydam, Stephen M.; Silbernagel, Karin Grävare; Buchanan, Thomas S.; Elliott, Dawn M.

2015-01-01

Viscoelastic mechanical properties are frequently altered after tendon injuries and during recovery. Therefore, non-invasive measurements of shear viscoelastic properties may help evaluate tendon recovery and compare the effectiveness of different therapies. The objectives of this study are to present an elastography method to measure localized viscoelastic properties of tendon and to present initial results in healthy and injured human Achilles and semitendinosus tendons. The technique used an external actuator to generate the shear waves in the tendon at different frequencies and plane wave imaging to measure shear wave displacements. For each of the excitation frequencies, maps of direction specific wave speeds were calculated using Local Frequency Estimation. Maps of viscoelastic properties were obtained using a pixel wise curve-fit of wave speed and frequency. The method was validated by comparing measurements of wave speed in agarose gels to those obtained using magnetic resonance elastography. Measurements in human healthy Achilles tendons revealed a pronounced increase in wave speed as function of frequency that highlights the importance of tendon viscoelasticity. Additionally, the viscoelastic properties of the Achilles tendon were larger than those reported for other tissues. Measurements in a tendinopathic Achilles tendon showed that it is feasible to quantify local viscoeasltic properties. Similarly, measurement in the semitendinosus tendon showed a substantial differences in viscoelastic properties between the healthy and contralateral tendons. Consequently, this technique has the potential of evaluating localized changes in tendon viscoelastic properties due to injury and during recovery in a clinical setting. PMID:25796414

Wind wave analysis in depth limited water using OCEANLYZ, A MATLAB toolbox

NASA Astrophysics Data System (ADS)

Karimpour, Arash; Chen, Qin

2017-09-01

There are a number of well established methods in the literature describing how to assess and analyze measured wind wave data. However, obtaining reliable results from these methods requires adequate knowledge on their behavior, strengths and weaknesses. A proper implementation of these methods requires a series of procedures including a pretreatment of the raw measurements, and adjustment and refinement of the processed data to provide quality assurance of the outcomes, otherwise it can lead to untrustworthy results. This paper discusses potential issues in these procedures, explains what parameters are influential for the outcomes and suggests practical solutions to avoid and minimize the errors in the wave results. The procedure of converting the water pressure data into the water surface elevation data, treating the high frequency data with a low signal-to-noise ratio, partitioning swell energy from wind sea, and estimating the peak wave frequency from the weighted integral of the wave power spectrum are described. Conversion and recovery of the data acquired by a pressure transducer, particularly in depth-limited water like estuaries and lakes, are explained in detail. To provide researchers with tools for a reliable estimation of wind wave parameters, the Ocean Wave Analyzing toolbox, OCEANLYZ, is introduced. The toolbox contains a number of MATLAB functions for estimation of the wave properties in time and frequency domains. The toolbox has been developed and examined during a number of the field study projects in Louisiana's estuaries.

Multiple periodic-soliton solutions of the (3+1)-dimensional generalised shallow water equation

NASA Astrophysics Data System (ADS)

Li, Ye-Zhou; Liu, Jian-Guo

2018-06-01

Based on the extended variable-coefficient homogeneous balance method and two new ansätz functions, we construct auto-Bäcklund transformation and multiple periodic-soliton solutions of (3 {+} 1)-dimensional generalised shallow water equations. Completely new periodic-soliton solutions including periodic cross-kink wave, periodic two-solitary wave and breather type of two-solitary wave are obtained. In addition, cross-kink three-soliton and cross-kink four-soliton solutions are derived. Furthermore, propagation characteristics and interactions of the obtained solutions are discussed and illustrated in figures.

Large-scale transmission-type multifunctional anisotropic coding metasurfaces in millimeter-wave frequencies

NASA Astrophysics Data System (ADS)

Cui, Tie Jun; Wu, Rui Yuan; Wu, Wei; Shi, Chuan Bo; Li, Yun Bo

2017-10-01

We propose fast and accurate designs to large-scale and low-profile transmission-type anisotropic coding metasurfaces with multiple functions in the millimeter-wave frequencies based on the antenna-array method. The numerical simulation of an anisotropic coding metasurface with the size of 30λ × 30λ by the proposed method takes only 20 min, which however cannot be realized by commercial software due to huge memory usage in personal computers. To inspect the performance of coding metasurfaces in the millimeter-wave band, the working frequency is chosen as 60 GHz. Based on the convolution operations and holographic theory, the proposed multifunctional anisotropic coding metasurface exhibits different effects excited by y-polarized and x-polarized incidences. This study extends the frequency range of coding metasurfaces, filling the gap between microwave and terahertz bands, and implying promising applications in millimeter-wave communication and imaging.

Method for the Direct Solve of the Many-Body Schrödinger Wave Equation

NASA Astrophysics Data System (ADS)

Jerke, Jonathan; Tymczak, C. J.; Poirier, Bill

We report on theoretical and computational developments towards a computationally efficient direct solve of the many-body Schrödinger wave equation for electronic systems. This methodology relies on two recent developments pioneered by the authors: 1) the development of a Cardinal Sine basis for electronic structure calculations; and 2) the development of a highly efficient and compact representation of multidimensional functions using the Canonical tensor rank representation developed by Belykin et. al. which we have adapted to electronic structure problems. We then show several relevant examples of the utility and accuracy of this methodology, scaling with system size, and relevant convergence issues of the methodology. Method for the Direct Solve of the Many-Body Schrödinger Wave Equation.

Inferring Pre-shock Acoustic Field From Post-shock Pitot Pressure Measurement

NASA Astrophysics Data System (ADS)

Wang, Jian-Xun; Zhang, Chao; Duan, Lian; Xiao, Heng; Virginia Tech Team; Missouri Univ of Sci; Tech Team

2017-11-01

Linear interaction analysis (LIA) and iterative ensemble Kalman method are used to convert post-shock Pitot pressure fluctuations to static pressure fluctuations in front of the shock. The LIA is used as the forward model for the transfer function associated with a homogeneous field of acoustic waves passing through a nominally normal shock wave. The iterative ensemble Kalman method is then employed to infer the spectrum of upstream acoustic waves based on the post-shock Pitot pressure measured at a single point. Several test cases with synthetic and real measurement data are used to demonstrate the merits of the proposed inference scheme. The study provides the basis for measuring tunnel freestream noise with intrusive probes in noisy supersonic wind tunnels.

Approximating a nonlinear advanced-delayed equation from acoustics

NASA Astrophysics Data System (ADS)

Teodoro, M. Filomena

2016-10-01

We approximate the solution of a particular non-linear mixed type functional differential equation from physiology, the mucosal wave model of the vocal oscillation during phonation. The mathematical equation models a superficial wave propagating through the tissues. The numerical scheme is adapted from the work presented in [1, 2, 3], using homotopy analysis method (HAM) to solve the non linear mixed type equation under study.

Scattering of SH wave by a semi-cylindrical salient near vertical interface in the bi-material half space

NASA Astrophysics Data System (ADS)

Qi, Hui; Zhang, Xi-meng

2017-10-01

With the aid of the Green function method and image method, the problem of scattering of SH-wave by a semi-cylindrical salient near vertical interface in bi-material half-space is considered to obtain its steady state response. Firstly, by the means of the image method, Green function which is the essential solution of displacement field is constructed to satisfy the stress-free condition on the horizontal boundary in a right-angle space including a semi-cylindrical salient and bearing a harmonic out-of-plane line source force at any point on the vertical boundary. Secondly, the bi-material is separated into two parts along the vertical interface, then unknown anti-plane forces are applied on the vertical interface, and according to the continuity condition, the first kind of Fredholm integral equations is established to determine unknown anti-plane forces by "the conjunction method", then the integral equations are reduced to the linear algebraic equations by effective truncation. Finally, the dynamic stress concentration factor (DSCF) around the edge of semi-cylindrical salient is calculated, and the influences of incident wave number, incident angle, effect of interface and different combination of material parameters, etc. on DSCF are discussed.

Auto Correlation Analysis of Coda Waves from Local Earthquakes for Detecting Temporal Changes in Shallow Subsurface Structures: the 2011 Tohoku-Oki, Japan Earthquake

NASA Astrophysics Data System (ADS)

Nakahara, Hisashi

2015-02-01

For monitoring temporal changes in subsurface structures I propose to use auto correlation functions of coda waves from local earthquakes recorded at surface receivers, which probably contain more body waves than surface waves. Use of coda waves requires earthquakes resulting in decreased time resolution for monitoring. Nonetheless, it may be possible to monitor subsurface structures in sufficient time resolutions in regions with high seismicity. In studying the 2011 Tohoku-Oki, Japan earthquake (Mw 9.0), for which velocity changes have been previously reported, I try to validate the method. KiK-net stations in northern Honshu are used in this analysis. For each moderate earthquake normalized auto correlation functions of surface records are stacked with respect to time windows in the S-wave coda. Aligning the stacked, normalized auto correlation functions with time, I search for changes in phases arrival times. The phases at lag times of <1 s are studied because changes at shallow depths are focused. Temporal variations in the arrival times are measured at the stations based on the stretching method. Clear phase delays are found to be associated with the mainshock and to gradually recover with time. The amounts of the phase delays are 10 % on average with the maximum of about 50 % at some stations. The deconvolution analysis using surface and subsurface records at the same stations is conducted for validation. The results show the phase delays from the deconvolution analysis are slightly smaller than those from the auto correlation analysis, which implies that the phases on the auto correlations are caused by larger velocity changes at shallower depths. The auto correlation analysis seems to have an accuracy of about several percent, which is much larger than methods using earthquake doublets and borehole array data. So this analysis might be applicable in detecting larger changes. In spite of these disadvantages, this analysis is still attractive because it can be applied to many records on the surface in regions where no boreholes are available.

Optimization of two-photon wave function in parametric down conversion by adaptive optics control of the pump radiation.

PubMed

Minozzi, M; Bonora, S; Sergienko, A V; Vallone, G; Villoresi, P

2013-02-15

We present an efficient method for optimizing the spatial profile of entangled-photon wave function produced in a spontaneous parametric down conversion process. A deformable mirror that modifies a wavefront of a 404 nm CW diode laser pump interacting with a nonlinear β-barium borate type-I crystal effectively controls the profile of the joint biphoton function. The use of a feedback signal extracted from the biphoton coincidence rate is used to achieve the optimal wavefront shape. The optimization of the two-photon coupling into two, single spatial modes for correlated detection is used for a practical demonstration of this physical principle.

Working With the Wave Equation in Aeroacoustics: The Pleasures of Generalized Functions

NASA Technical Reports Server (NTRS)

Farassat, F.; Brentner, Kenneth S.; Dunn, mark H.

2007-01-01

The theme of this paper is the applications of generalized function (GF) theory to the wave equation in aeroacoustics. We start with a tutorial on GFs with particular emphasis on viewing functions as continuous linear functionals. We next define operations on GFs. The operation of interest to us in this paper is generalized differentiation. We give many applications of generalized differentiation, particularly for the wave equation. We discuss the use of GFs in finding Green s function and some subtleties that only GF theory can clarify without ambiguities. We show how the knowledge of the Green s function of an operator L in a given domain D can allow us to solve a whole range of problems with operator L for domains situated within D by the imbedding method. We will show how we can use the imbedding method to find the Kirchhoff formulas for stationary and moving surfaces with ease and elegance without the use of the four-dimensional Green s theorem, which is commonly done. Other subjects covered are why the derivatives in conservation laws should be viewed as generalized derivatives and what are the consequences of doing this. In particular we show how we can imbed a problem in a larger domain for the identical differential equation for which the Green s function is known. The primary purpose of this paper is to convince the readers that GF theory is absolutely essential in aeroacoustics because of its powerful operational properties. Furthermore, learning the subject and using it can be fun.

Adsorbate Diffusion on Transition Metal Nanoparticles

DTIC Science & Technology

2015-01-01

different sizes and shapes using density functional theory calculations. We show that nanoparticles bind adsorbates more strongly than the...structure theoretical methods, a quantitative study with accurate density functional theory (DFT) calculations is still missing. Here, we perform a...functional theory . The projector augmented wave (PAW) potentials29,30 were used for electron- ion interactions and the generalized gradient approximation

Complex Modeling of the Seismic Structure of the Trans-European Suture Zone's Margin from Receiver Function Analysis

NASA Astrophysics Data System (ADS)

Wilde-Piorko, M.; Chrapkiewicz, K.; Lepore, S.; Polkowski, M.; Grad, M.

2016-12-01

The Trans-European Suture Zone (TESZ) is one of the most prominent suture zones in Europe separating the young Paleozoic Platform from the much older Precambrian East European Craton. The data recorded by "13 BB Star" broadband seismic stations (Grad et al., 2015) are analyzed to investigate the crustal and upper mantle structure of the margin of the Trans-European Suture Zone (TESZ) in northern Poland. Receiver function (RF) locally provides the signature of sharp seismic discontinuities and information about the shear wave (S-wave) velocity distribution beneath the seismic station. Recorded seismograms are rotated from ZNE to LQT system with method using the properties of RF (Wilde-Piórko, 2015). Different techniques of receiver function interpretation are applied, including 1-D inversion of RF, 1-D forward modeling of RF, 2.5D forward modeling of RF, 1-D join inversion of RF and dispersion curves of surface wave, to find the best S-wave velocity model of the TESZ margin. A high-resolution 3D P-wave velocity model in the area of Poland (Grad et al. 2016) are used as a starting model. National Science Centre Poland provided financial support for this work by NCN grant DEC-2011/02/A/ST10/00284.

Noninvasive estimation of cardiac systolic function using continuous-wave Doppler echocardiography in dogs with experimental mitral regurgitation.

PubMed

Asano, K; Masui, Y; Masuda, K; Fujinaga, T

2002-01-01

To evaluate the feasibility of noninvasive estimation of cardiac systolic function using transthoracic continuous-wave Doppler echocardiography in dogs with mitral regurgitation. Seven mongrel dogs with experimental mitral regurgitation were used. Left ventriculography and measurement of pulmonary capillary wedge pressure were performed under inhalational anaesthesia. A micromanometer-tipped catheter was placed into the left ventricle and transthoracic echocardiography was carried out. The peak rate of left ventricular pressure rise (peak dP/dt) was derived simultaneously by continuous-wave Doppler and manometer measurements. The Doppler-derived dP/dt was compared with the catheter-measured peak dP/dt in the dogs. Classification of the severity of mitral regurgitation in the dogs was as follows: 1+, 2 dogs; 2+, 1 dog; 3+, 2 dogs; 4+, 1 dog; and not examined, 1 dog. We were able to derive dP/dt from the transthoracic continuous-wave Doppler echocardiography in all dogs. Doppler-derived dP/dt had a significant correlation with the catheter-measured peak dP/dt (r = 0.90, P < 0.0001). It was demonstrated that transthoracic continuous-wave Doppler echocardiography is a feasible method of noninvasive estimation of cardiac systolic function in dogs with experimental mitral regurgitation and may have clinical usefulness in canine patients with spontaneous mitral regurgitation.

Real-time measurement of biomagnetic vector fields in functional syncytium using amorphous metal.

PubMed

Nakayama, Shinsuke; Uchiyama, Tusyoshi

2015-03-06

Magnetic field detection of biological electric activities would provide a non-invasive and aseptic estimate of the functional state of cellular organization, namely a syncytium constructed with cell-to-cell electric coupling. In this study, we investigated the properties of biomagnetic waves which occur spontaneously in gut musculature as a typical functional syncytium, by applying an amorphous metal-based gradio-magneto sensor operated at ambient temperature without a magnetic shield. The performance of differentiation was improved by using a single amorphous wire with a pair of transducer coils. Biomagnetic waves of up to several nT were recorded ~1 mm below the sample in a real-time manner. Tetraethyl ammonium (TEA) facilitated magnetic waves reflected electric activity in smooth muscle. The direction of magnetic waves altered depending on the relative angle of the muscle layer and magneto sensor, indicating the existence of propagating intercellular currents. The magnitude of magnetic waves rapidly decreased to ~30% by the initial and subsequent 1 mm separations between sample and sensor. The large distance effect was attributed to the feature of bioelectric circuits constructed by two reverse currents separated by a small distance. This study provides a method for detecting characteristic features of biomagnetic fields arising from a syncytial current.

Crustal shear wave velocity structure in the northeastern Tibet based on the Neighbourhood algorithm inversion of receiver functions

NASA Astrophysics Data System (ADS)

Wu, Zhenbo; Xu, Tao; Liang, Chuntao; Wu, Chenglong; Liu, Zhiqiang

2018-03-01

The northeastern (NE) Tibet records and represents the far-field deformation response of the collision between the Indian and Eurasian plates in the Cenozoic time. Over the past two decades, studies have revealed the existence of thickened crust in the NE Tibet, but the thickening mechanism is still in debate. We deployed a passive-source seismic profile with 22 temporary broad-band seismic stations in the NE Tibet to investigate the crustal shear wave velocity structure in this region. We selected 288 teleseismic events located in the west Pacific subduction zone near Japan with similar ray path to calculate P-wave receiver functions. Neighbourhood algorithm method is applied to invert the shear wave velocity beneath stations. The inversion result shows a low-velocity zone (LVZ) is roughly confined to the Songpan-Ganzi block and Kunlun mountains and extends to the southern margin of Gonghe basin. Considering the low P-wave velocity revealed by the wide-angle reflection-refraction seismic experiment and high ratio of Vp/Vs based on H-κ grid searching of the receiver functions in this profile, LVZ may be attributed to partial melting induced by temperature change. This observation appears to be consistent with the crustal ductile deformation in this region derived from other geophysical investigations.

Real-time Measurement of Biomagnetic Vector Fields in Functional Syncytium Using Amorphous Metal

NASA Astrophysics Data System (ADS)

Nakayama, Shinsuke; Uchiyama, Tusyoshi

2015-03-01

Magnetic field detection of biological electric activities would provide a non-invasive and aseptic estimate of the functional state of cellular organization, namely a syncytium constructed with cell-to-cell electric coupling. In this study, we investigated the properties of biomagnetic waves which occur spontaneously in gut musculature as a typical functional syncytium, by applying an amorphous metal-based gradio-magneto sensor operated at ambient temperature without a magnetic shield. The performance of differentiation was improved by using a single amorphous wire with a pair of transducer coils. Biomagnetic waves of up to several nT were recorded ~1 mm below the sample in a real-time manner. Tetraethyl ammonium (TEA) facilitated magnetic waves reflected electric activity in smooth muscle. The direction of magnetic waves altered depending on the relative angle of the muscle layer and magneto sensor, indicating the existence of propagating intercellular currents. The magnitude of magnetic waves rapidly decreased to ~30% by the initial and subsequent 1 mm separations between sample and sensor. The large distance effect was attributed to the feature of bioelectric circuits constructed by two reverse currents separated by a small distance. This study provides a method for detecting characteristic features of biomagnetic fields arising from a syncytial current.

Analysis and measurement of the modulation transfer function of harmonic shear wave induced phase encoding imaging.

PubMed

McAleavey, Stephen A

2014-05-01

Shear wave induced phase encoding (SWIPE) imaging generates ultrasound backscatter images of tissue-like elastic materials by using traveling shear waves to encode the lateral position of the scatters in the phase of the received echo. In contrast to conventional ultrasound B-scan imaging, SWIPE offers the potential advantages of image formation without beam focusing or steering from a single transducer element, lateral resolution independent of aperture size, and the potential to achieve relatively high lateral resolution with low frequency ultrasound. Here a Fourier series description of the phase modulated echo signal is developed, demonstrating that echo harmonics at multiples of the shear wave frequency reveal target k-space data at identical multiples of the shear wavenumber. Modulation transfer functions of SWIPE imaging systems are calculated for maximum shear wave acceleration and maximum shear constraints, and compared with a conventionally focused aperture. The relative signal-to-noise ratio of the SWIPE method versus a conventionally focused aperture is found through these calculations. Reconstructions of wire targets in a gelatin phantom using 1 and 3.5 MHz ultrasound and a cylindrical shear wave source are presented, generated from the fundamental and second harmonic of the shear wave modulation frequency, demonstrating weak dependence of lateral resolution with ultrasound frequency.

Transdimensional inversion of scattered body waves for 1D S-wave velocity structure - Application to the Tengchong volcanic area, Southwestern China

NASA Astrophysics Data System (ADS)

Li, Mengkui; Zhang, Shuangxi; Bodin, Thomas; Lin, Xu; Wu, Tengfei

2018-06-01

Inversion of receiver functions is commonly used to recover the S-wave velocity structure beneath seismic stations. Traditional approaches are based on deconvolved waveforms, where the horizontal component of P-wave seismograms is deconvolved by the vertical component. Deconvolution of noisy seismograms is a numerically unstable process that needs to be stabilized by regularization parameters. This biases noise statistics, making it difficult to estimate uncertainties in observed receiver functions for Bayesian inference. This study proposes a method to directly invert observed radial waveforms and to better account for data noise in a Bayesian formulation. We illustrate its feasibility with two synthetic tests having different types of noises added to seismograms. Then, a real site application is performed to obtain the 1-D S-wave velocity structure beneath a seismic station located in the Tengchong volcanic area, Southwestern China. Surface wave dispersion measurements spanning periods from 8 to 65 s are jointly inverted with P waveforms. The results show a complex S-wave velocity structure, as two low velocity zones are observed in the crust and uppermost mantle, suggesting the existence of magma chambers, or zones of partial melt. The upper magma chambers may be the heart source that cause the thermal activity on the surface.

Investigation into the bistatic evolution of the acoustic scattering from a cylindrical shell using time-frequency analysis

NASA Astrophysics Data System (ADS)

Agounad, Said; Aassif, El Houcein; Khandouch, Younes; Maze, Gérard; Décultot, Dominique

2018-01-01

The time and frequency analyses of the acoustic scattering by an elastic cylindrical shell in bistatic method show that the arrival times of the echoes and the resonance frequencies of the elastic waves propagating in and around the cylindrical shell are a function of the bistatic angle, β, between the emitter and receiver transducers. The aim of this work is to explain the observed results in time and frequency domains using time-frequency analysis and graphical interpretations. The performance of four widely used time-frequency representations, the Smoothed Pseudo Wigner-Ville (SPWV), the Spectrogram (SP), the reassignment SPWV, and the reassignment SP, are studied. The investigation into the evolution of the time-frequency plane as a function of the bistatic angle β shows that there are the waves propagating in counter-clockwise direction (labeled wave+) and the waves which propagate in clockwise direction (labeled waves-). In this paper the A, S0, and A1 circumferential waves are investigated. The graphical interpretations are used to explain the formation mechanism of these waves and the acoustic scattering in monostatic and bistatic configurations. The delay between the echoes of the waves+ and those of the waves- is expressed in the case of the circumnavigating wave (Scholte-Stoneley wave). This study shows that the observed waves at β = 0 ° and β = 18 0 ° are the result of the constructive interferences between the waves+ and the waves-. A comparative study of the physical properties (group velocity dispersion and cut-off frequency) of the waves+, the waves- and the waves observed in monostatic configuration is conducted. Furthermore, it is shown that the ability of the time-frequency representation to highlight the waves+ and the waves- is very useful, for example, for the detection and the localization of defaults, the classification purposes, etc.

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

NASA Astrophysics Data System (ADS)

Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.

2017-05-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.

Universal relations for spin-orbit-coupled Fermi gas near an s -wave resonance

NASA Astrophysics Data System (ADS)

Zhang, Pengfei; Sun, Ning

2018-04-01

Synthetic spin-orbit-coupled quantum gases have been widely studied both experimentally and theoretically in the past decade. As shown in previous studies, this modification of single-body dispersion will in general couple different partial waves of the two-body scattering and thus distort the wave function of few-body bound states which determines the short-distance behavior of many-body wave function. In this work, we focus on the two-component Fermi gas with one-dimensional or three-dimensional spin-orbit coupling (SOC) near an s -wave resonance. Using the method of effective field theory and the operator product expansion, we derive universal relations for both systems, including the adiabatic theorem, viral theorem, and pressure relation, and obtain the momentum distribution matrix 〈ψa†(q ) ψb(q ) 〉 at large q (a ,b are spin indices). The momentum distribution matrix shows both spin-dependent and spatial anisotropic features. And the large momentum tail is modified at the subleading order thanks to the SOC. We also discuss the experimental implication of these results depending on the realization of the SOC.

A physical model study of scattering of waves by aligned cracks: Comparison between experiment and theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ass'ad, J.M.; McDonald, J.A.; Kusky, T.M.

1993-04-01

An approximation to plane-wave propagation through a composite material is examined using a physical model with oriented but randomly distributed penny-shaped rubber inclusions within an isotropic epoxy resin matrix. A pulse transmission method is used to determine velocities of shear and compressional waves as a function of angle of incidence and crack density. The experimental and theoretical results of Hudson were compared and limitations within the crack parameters used in this study have been determined. Results from both polarized shear waves (S1, S2) compare favorably with the theory for a composite with up to 7% crack density, but theory andmore » experiment diverge at higher crack densities. On the other hand, compressional-wave velocities at low crack densities (1% and 3%) compare favorably with the theory. It is also shown that the velocity ratio V[sub p]/V[sub s] for two extreme cases, i.e. propagation normal and parallel to the cracks, as a function of crack density and porosity, has a strong directional dependence.« less

One step linear reconstruction method for continuous wave diffuse optical tomography

NASA Astrophysics Data System (ADS)

Ukhrowiyah, N.; Yasin, M.

2017-09-01

The method one step linear reconstruction method for continuous wave diffuse optical tomography is proposed and demonstrated for polyvinyl chloride based material and breast phantom. Approximation which used in this method is selecting regulation coefficient and evaluating the difference between two states that corresponding to the data acquired without and with a change in optical properties. This method is used to recovery of optical parameters from measured boundary data of light propagation in the object. The research is demonstrated by simulation and experimental data. Numerical object is used to produce simulation data. Chloride based material and breast phantom sample is used to produce experimental data. Comparisons of results between experiment and simulation data are conducted to validate the proposed method. The results of the reconstruction image which is produced by the one step linear reconstruction method show that the image reconstruction almost same as the original object. This approach provides a means of imaging that is sensitive to changes in optical properties, which may be particularly useful for functional imaging used continuous wave diffuse optical tomography of early diagnosis of breast cancer.

Non-Invasive Seismic Methods for Earthquake Site Classification Applied to Ontario Bridge Sites

NASA Astrophysics Data System (ADS)

Bilson Darko, A.; Molnar, S.; Sadrekarimi, A.

2017-12-01

How a site responds to earthquake shaking and its corresponding damage is largely influenced by the underlying ground conditions through which it propagates. The effects of site conditions on propagating seismic waves can be predicted from measurements of the shear wave velocity (Vs) of the soil layer(s) and the impedance ratio between bedrock and soil. Currently the seismic design of new buildings and bridges (2015 Canadian building and bridge codes) requires determination of the time-averaged shear-wave velocity of the upper 30 metres (Vs30) of a given site. In this study, two in situ Vs profiling methods; Multichannel Analysis of Surface Waves (MASW) and Ambient Vibration Array (AVA) methods are used to determine Vs30 at chosen bridge sites in Ontario, Canada. Both active-source (MASW) and passive-source (AVA) surface wave methods are used at each bridge site to obtain Rayleigh-wave phase velocities over a wide frequency bandwidth. The dispersion curve is jointly inverted with each site's amplification function (microtremor horizontal-to-vertical spectral ratio) to obtain shear-wave velocity profile(s). We apply our non-invasive testing at three major infrastructure projects, e.g., five bridge sites along the Rt. Hon. Herb Gray Parkway in Windsor, Ontario. Our non-invasive testing is co-located with previous invasive testing, including Standard Penetration Test (SPT), Cone Penetration Test and downhole Vs data. Correlations between SPT blowcount and Vs are developed for the different soil types sampled at our Ontario bridge sites. A robust earthquake site classification procedure (reliable Vs30 estimates) for bridge sites across Ontario is evaluated from available combinations of invasive and non-invasive site characterization methods.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Exact traveling-wave and spatiotemporal soliton solutions to the generalized (3+1)-dimensional Schrödinger equation with polynomial nonlinearity of arbitrary order.

PubMed

Petrović, Nikola Z; Belić, Milivoj; Zhong, Wei-Ping

2011-02-01

We obtain exact traveling wave and spatiotemporal soliton solutions to the generalized (3+1)-dimensional nonlinear Schrödinger equation with variable coefficients and polynomial Kerr nonlinearity of an arbitrarily high order. Exact solutions, given in terms of Jacobi elliptic functions, are presented for the special cases of cubic-quintic and septic models. We demonstrate that the widely used method for finding exact solutions in terms of Jacobi elliptic functions is not applicable to the nonlinear Schrödinger equation with saturable nonlinearity. ©2011 American Physical Society

Wave Number Selection for Incompressible Parallel Jet Flows Periodic in Space

NASA Technical Reports Server (NTRS)

Miles, Jeffrey Hilton

1997-01-01

The temporal instability of a spatially periodic parallel flow of an incompressible inviscid fluid for various jet velocity profiles is studied numerically using Floquet Analysis. The transition matrix at the end of a period is evaluated by direct numerical integration. For verification, a method based on approximating a continuous function by a series of step functions was used. Unstable solutions were found only over a limited range of wave numbers and have a band type structure. The results obtained are analogous to the behavior observed in systems exhibiting complexity at the edge of order and chaos.

Spherical shock waves in general relativity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nutku, Y.

1991-11-15

We present the metric appropriate to a spherical shock wave in the framework of general relativity. This is a Petrov type-{ital N} vacuum solution of the Einstein field equations where the metric is continuous across the shock and the Riemann tensor suffers a step-function discontinuity. Spherical gravitational waves are described by type-{ital N} Robinson-Trautman metrics. However, for shock waves the Robinson-Trautman solutions are unacceptable because the metric becomes discontinuous in the Robinson-Trautman coordinate system. Other coordinate systems that have so far been introduced for describing Robinson-Trautman solutions also suffer from the same defect. We shall present the {ital C}{sup 0}-formmore » of the metric appropriate to spherical shock waves using Penrose's approach of identification with warp. Further extensions of Penrose's method yield accelerating, as well as coupled electromagnetic-gravitational shock-wave solutions.« less

Efficient numerical method for investigating diatomic molecules with single active electron subjected to intense and ultrashort laser fields

NASA Astrophysics Data System (ADS)

Kiss, Gellért Zsolt; Borbély, Sándor; Nagy, Ladislau

2017-12-01

We have presented here an efficient numerical approach for the ab initio numerical solution of the time-dependent Schrödinger Equation describing diatomic molecules, which interact with ultrafast laser pulses. During the construction of the model we have assumed a frozen nuclear configuration and a single active electron. In order to increase efficiency our system was described using prolate spheroidal coordinates, where the wave function was discretized using the finite-element discrete variable representation (FE-DVR) method. The discretized wave functions were efficiently propagated in time using the short-iterative Lanczos algorithm. As a first test we have studied here how the laser induced bound state dynamics in H2+ is influenced by the strength of the driving laser field.

Acoustic Wave Propagation in Snow Based on a Biot-Type Porous Model

NASA Astrophysics Data System (ADS)

Sidler, R.

2014-12-01

Despite the fact that acoustic methods are inexpensive, robust and simple, the application of seismic waves to snow has been sparse. This might be due to the strong attenuation inherent to snow that prevents large scale seismic applications or due to the somewhat counterintuitive acoustic behavior of snow as a porous material. Such materials support a second kind of compressional wave that can be measured in fresh snow and which has a decreasing wave velocity with increasing density of snow. To investigate wave propagation in snow we construct a Biot-type porous model of snow as a function of porosity based on the assumptions that the solid frame is build of ice, the pore space is filled with a mix of air, or air and water, and empirical relationships for the tortuosity, the permeability, the bulk, and the shear modulus.We use this reduced model to investigate compressional and shear wave velocities of snow as a function of porosity and to asses the consequences of liquid water in the snowpack on acoustic wave propagation by solving Biot's differential equations with plain wave solutions. We find that the fast compressional wave velocity increases significantly with increasing density, but also that the fast compressional wave velocity might be even lower than the slow compressional wave velocity for very light snow. By using compressional and shear strength criteria and solving Biot's differential equations with a pseudo-spectral approach we evaluate snow failure due to acoustic waves in a heterogeneous snowpack, which we think is an important mechanism in triggering avalanches by explosives as well as by skiers. Finally, we developed a low cost seismic acquisition device to assess the theoretically obtained wave velocities in the field and to explore the possibility of an inexpensive tool to remotely gather snow water equivalent.

Sinc-interpolants in the energy plane for regular solution, Jost function, and its zeros of quantum scattering

NASA Astrophysics Data System (ADS)

Annaby, M. H.; Asharabi, R. M.

2018-01-01

In a remarkable note of Chadan [Il Nuovo Cimento 39, 697-703 (1965)], the author expanded both the regular wave function and the Jost function of the quantum scattering problem using an interpolation theorem of Valiron [Bull. Sci. Math. 49, 181-192 (1925)]. These expansions have a very slow rate of convergence, and applying them to compute the zeros of the Jost function, which lead to the important bound states, gives poor convergence rates. It is our objective in this paper to introduce several efficient interpolation techniques to compute the regular wave solution as well as the Jost function and its zeros approximately. This work continues and improves the results of Chadan and other related studies remarkably. Several worked examples are given with illustrations and comparisons with existing methods.