Enhancement of high-order harmonics in a plasma waveguide formed in clustered Ar gas.

PubMed

Geng, Xiaotao; Zhong, Shiyang; Chen, Guanglong; Ling, Weijun; He, Xinkui; Wei, Zhiyi; Kim, Dong Eon

2018-02-05

Generation of high-order harmonics (HHs) is intensified by using a plasma waveguide created by a laser in a clustered gas jet. The formation of a plasma waveguide and the guiding of a laser beam are also demonstrated. Compared to the case without a waveguide, harmonics were strengthened up to nine times, and blue-shifted. Numerical simulation by solving the time-dependent Schrödinger equation in strong field approximation agreed well with experimental results. This result reveals that the strengthening is the result of improved phase matching and that the blue shift is a result of change in fundamental laser frequency due to self-phase modulation (SPM).

Ultrafast frequency-selective optical switching based on thin self-assembled organic chromophoric films with a large second-order nonlinear response

NASA Astrophysics Data System (ADS)

Wang, Gang; Zhu, Peiwang; Marks, Tobin J.; Ketterson, J. B.

2002-09-01

Thin films consisting of self-assembled chromophoric superlattices exhibit very large second-order nonlinear responses [chi](2). Using such films, a "static" diffraction grating is created by the interference of two coherent infrared beams from a pulsed yttritium-aluminum-garnet laser. This grating is used to switch the second-harmonic and third-harmonic "signal" beams (generated from the fundamental "pump" beam or mixed within the chromophoric superlattice) into different channels (directions). Ultrafast switching response as a function of the time overlap of the pumping beams is demonstrated. It is suggested that such devices can be used to spatially and temporally separate signal trains consisting of pulses having different frequencies and arrival times.

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

The nonlinear wave equation for higher harmonics in free-electron lasers

NASA Technical Reports Server (NTRS)

Colson, W. B.

1981-01-01

The nonlinear wave equation and self-consistent pendulum equation are generalized to describe free-electron laser operation in higher harmonics; this can significantly extend their tunable range to shorter wavelengths. The dynamics of the laser field's amplitude and phase are explored for a wide range of parameters using families of normalized gain curves applicable to both the fundamental and harmonics. The electron phase-space displays the fundamental physics driving the wave, and this picture is used to distinguish between the effects of high gain and Coulomb forces.

Frequency modulation of high-order harmonic generation in an orthogonally polarized two-color laser field.

PubMed

Li, Guicun; Zheng, Yinghui; Ge, Xiaochun; Zeng, Zhinan; Li, Ruxin

2016-08-08

We have experimentally investigated the frequency modulation of high-order harmonics in an orthogonally polarized two-color laser field consisting of a mid-infrared 1800nm fundamental pulse and its second harmonic pulse. It is demonstrated that the high harmonic spectra can be fine-tuned as we slightly change the relative delay of the two-color laser pulses. By analyzing the relative frequency shift of each harmonic at different two-color delays, the nonadiabatic spectral shift induced by the rapid variation of the intensity-dependent intrinsic dipole phase can be distinguished from the blueshift induced by the change of the refractive index during self-phase modulation (SPM). Our comprehensive analysis shows that the frequency modulation pattern is a reflection of the average emission time of high-order harmonic generation (HHG), thus offering a simple method to fine-tune the spectra of the harmonics on a sub-cycle time scale.

Second harmonic sound field after insertion of a biological tissue sample

NASA Astrophysics Data System (ADS)

Zhang, Dong; Gong, Xiu-Fen; Zhang, Bo

2002-01-01

Second harmonic sound field after inserting a biological tissue sample is investigated by theory and experiment. The sample is inserted perpendicular to the sound axis, whose acoustical properties are different from those of surrounding medium (distilled water). By using the superposition of Gaussian beams and the KZK equation in quasilinear and parabolic approximations, the second harmonic field after insertion of the sample can be derived analytically and expressed as a linear combination of self- and cross-interaction of the Gaussian beams. Egg white, egg yolk, porcine liver, and porcine fat are used as the samples and inserted in the sound field radiated from a 2 MHz uniformly excited focusing source. Axial normalized sound pressure curves of the second harmonic wave before and after inserting the sample are measured and compared with the theoretical results calculated with 10 items of Gaussian beam functions.

Relativistic Corrections to the Properties of the Alkali Fluorides

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Partridge, Harry

1993-01-01

Relativistic corrections to the bond lengths, dissociation energies and harmonic frequencies of KF, RbF and CsF have been obtained at the self-consistent field level by dissociating to ions. The relativistic corrections to the bond lengths, harmonic frequencies and dissociation energies to the ions are very small, due to the ionic nature of these molecules and the similarity of the relativistic and nonrelativistic ionic radii.

High-Harmonic Generation in Solids with and without Topological Edge States

NASA Astrophysics Data System (ADS)

Bauer, Dieter; Hansen, Kenneth K.

2018-04-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present. The combination of strong-field laser physics with topological condensed matter opens up new possibilities to electronically control strong-field-based light or particle sources or—conversely—to steer by all optical means topological electronics.

42GHz ECRH assisted Plasma Breakdown in tokamak SST-1

NASA Astrophysics Data System (ADS)

Shukla, B. K.; Pradhan, S.; Patel, Paresh; Babu, Rajan; Patel, Jatin; Patel, Harshida; Dhorajia, Pragnesh; Tanna, V.; Atrey, P. K.; Manchanda, R.; Gupta, Manoj; Joisa, Shankar; Gupta, C. N.; Danial, Raju; Singh, Prashant; Jha, R.; Bora, D.

2015-03-01

In SST-1, 42GHz ECRH system has been commissioned to carry out breakdown and heating experiments at 0.75T and 1.5T operating toroidal magnetic fields. The 42GHz ECRH system consists of high power microwave source Gyrotron capable to deliver 500kW microwave power for 500ms duration, approximately 20 meter long transmission line and a mirror based launcher. The ECRH power in fundamental O-mode & second harmonic X-mode is launched from low field side (radial port) of the tokamak. At 0.75T operation, approximately 300 kW ECH power is launched in second harmonic X-mode and successful ECRH assisted breakdown is achieved at low loop_voltage ~ 3V. The ECRH power is launched around 45ms prior to loop voltage. The hydrogen pressure in tokamak is maintained ~ 1×10-5mbar and the pre-ionized density is ~ 4×1012/cc. At 1.5T operating toroidal magnetic field, the ECH power is launched in fundamental O-mode. The ECH power at fundamental harmonic is varied from 100 kW to 250 kW and successful breakdown is achieved in all ECRH shots. In fundamental harmonic there is no delay in breakdown while at second harmonic ~ 40ms delay is observed, which is normal in case of second harmonic ECRH assisted breakdown.

Self-organizing systems in planetary physics: Harmonic resonances of planet and moon orbits

NASA Astrophysics Data System (ADS)

Aschwanden, Markus J.

2018-01-01

The geometric arrangement of planet and moon orbits into a regularly spaced pattern of distances is the result of a self-organizing system. The positive feedback mechanism that operates a self-organizing system is accomplished by harmonic orbit resonances, leading to long-term stable planet and moon orbits in solar or stellar systems. The distance pattern of planets was originally described by the empirical Titius-Bode law, and by a generalized version with a constant geometric progression factor (corresponding to logarithmic spacing). We find that the orbital periods Ti and planet distances Ri from the Sun are not consistent with logarithmic spacing, but rather follow the quantized scaling (Ri + 1 /Ri) =(Ti + 1 /Ti) 2 / 3 =(Hi + 1 /Hi) 2 / 3 , where the harmonic ratios are given by five dominant resonances, namely (Hi + 1 :Hi) =(3 : 2) ,(5 : 3) ,(2 : 1) ,(5 : 2) ,(3 : 1) . We find that the orbital period ratios tend to follow the quantized harmonic ratios in increasing order. We apply this harmonic orbit resonance model to the planets and moons in our solar system, and to the exo-planets of 55 Cnc and HD 10180 planetary systems. The model allows us a prediction of missing planets in each planetary system, based on the quasi-regular self-organizing pattern of harmonic orbit resonance zones. We predict 7 (and 4) missing exo-planets around the star 55 Cnc (and HD 10180). The accuracy of the predicted planet and moon distances amounts to a few percents. All analyzed systems are found to have ≈ 10 resonant zones that can be occupied with planets (or moons) in long-term stable orbits.

Trapped waves on the mid-latitude β-plane

NASA Astrophysics Data System (ADS)

Paldor, Nathan; Sigalov, Andrey

2008-08-01

A new type of approximate solutions of the Linearized Shallow Water Equations (LSWE) on the mid-latitude β-plane, zonally propagating trapped waves with Airy-like latitude-dependent amplitude, is constructed in this work, for sufficiently small radius of deformation. In contrast to harmonic Poincare and Rossby waves, these newly found trapped waves vanish fast in the positive half-axis, and their zonal phase speed is larger than that of the corresponding harmonic waves for sufficiently large meridional domains. Our analysis implies that due to the smaller radius of deformation in the ocean compared with that in the atmosphere, the trapped waves are relevant to observations in the ocean whereas harmonic waves typify atmospheric observations. The increase in the zonal phase speed of trapped Rossby waves compared with that of harmonic ones is consistent with recent observations that showed that Sea Surface Height features propagated westwards faster than the phase speed of harmonic Rossby waves.

Self-consistent generalized Langevin-equation theory for liquids of nonspherically interacting particles.

PubMed

Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O

2014-11-01

A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.

Harmonic and Anharmonic Free Energies in Superlattices of Soft Particle Systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Calero, Carles; Knorowski, Chris

Many problems in self and directed assembly rely on the rigorous calculation of free energies. In systems of nanoparticles with capping ligands, for example, superlattices are found in closely competing structures, such as hcp/fcc, cubic/hexagonal diamond or those isomorphic between MgCu2 and MgZn2. With this motivation, we investigate a general method to calculate free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of the method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to very high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place con- strains on its magnitude and allows approximate but fast and accurate estimates. We apply it to Lennard Jones sytems where we demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior and binary systems that model nanoparticle superlattices with hydrocarbon capping ligand. The research was performed at the Ames Laboratory, which is operated for the US DOE by Iowa State University under Contract Number DE-AC02-07CH11358.

Vacuum tube operation analysis under multi-harmonic driving and heavy beam loading effect in J-PARC RCS

NASA Astrophysics Data System (ADS)

Yamamoto, M.; Nomura, M.; Shimada, T.; Tamura, F.; Hara, K.; Hasegawa, K.; Ohmori, C.; Toda, M.; Yoshii, M.; Schnase, A.

2016-11-01

An rf cavity in the J-PARC RCS not only covers the frequency range of a fundamental acceleration pattern but also generates multi-harmonic rf voltage because it has a broadband impedance. However, analyzing the vacuum tube operation in the case of multi-harmonics is very complicated because many variables must be solved in a self-consistent manner. We developed a method to analyze the vacuum tube operation using a well-known formula and which includes the dependence on anode current for some variables. The calculation method is verified with beam tests, and the results indicate that it is efficient under condition of multi-harmonics with a heavy beam loading effect.

Statistical Interpretation of the Local Field Inside Dielectrics.

ERIC Educational Resources Information Center

Berrera, Ruben G.; Mello, P. A.

1982-01-01

Compares several derivations of the Clausius-Mossotti relation to analyze consistently the nature of approximations used and their range of applicability. Also presents a statistical-mechanical calculation of the local field for classical system of harmonic oscillators interacting via the Coulomb potential. (Author/SK)

Proton transfer pathways, energy landscape, and kinetics in creatine-water systems.

PubMed

Ivchenko, Olga; Whittleston, Chris S; Carr, Joanne M; Imhof, Petra; Goerke, Steffen; Bachert, Peter; Wales, David J

2014-02-27

We study the exchange processes of the metabolite creatine, which is present in both tumorous and normal tissues and has NH2 and NH groups that can transfer protons to water. Creatine produces chemical exchange saturation transfer (CEST) contrast in magnetic resonance imaging (MRI). The proton transfer pathway from zwitterionic creatine to water is examined using a kinetic transition network constructed from the discrete path sampling approach and an approximate quantum-chemical energy function, employing the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. The resulting potential energy surface is visualized by constructing disconnectivity graphs. The energy landscape consists of two distinct regions corresponding to the zwitterionic creatine structures and deprotonated creatine. The activation energy that characterizes the proton transfer from the creatine NH2 group to water was determined from an Arrhenius fit of rate constants as a function of temperature, obtained from harmonic transition state theory. The result is in reasonable agreement with values obtained in water exchange spectroscopy (WEX) experiments.

Indirect (source-free) integration method. II. Self-force consistent radial fall

NASA Astrophysics Data System (ADS)

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

2016-12-01

We apply our method of indirect integration, described in Part I, at fourth order, to the radial fall affected by the self-force (SF). The Mode-Sum regularization is performed in the Regge-Wheeler gauge using the equivalence with the harmonic gauge for this orbit. We consider also the motion subjected to a self-consistent and iterative correction determined by the SF through osculating stretches of geodesics. The convergence of the results confirms the validity of the integration method. This work complements and justifies the analysis and the results appeared in [Int. J. Geom. Meth. Mod. Phys. 11 (2014) 1450090].

Present-day secular variations in the zonal harmonics of earth's geopotential

NASA Technical Reports Server (NTRS)

Mitrovica, J. X.; Peltier, W. R.

1993-01-01

The mathematical formulation required for predicting secular variation in the geopotential is developed for the case of a spherically symmetric, self-gravitating, viscoelastic earth model and an arbitrary surface load which can include a gravitational self-consistent ocean loading component. The theory is specifically applied to predict the present-day secular variation in the zonal harmonics of the geopotenial arising from the surface mass loading associated with the late Pleistocene glacial cycles. A procedure is outlined in which predictions of the present-day geopotential signal due to the late Pleistocene glacial cycles may be used to derive bounds on the net present-day mass flux from the Antarctic and Greenland ice sheets to the local oceans.

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model

DOE PAGES

Kutepov, A. L.

2015-07-22

Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ₁ from the first-order perturbation theory, and the exact vertex Γ E). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open question—which approximation is more advantageous for future implementations, GW + DMFT or QPGW +more » DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.« less

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: exactly solvable two-site Hubbard model.

PubMed

Kutepov, A L

2015-08-12

Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ1 from the first-order perturbation theory, and the exact vertex Γ(E)). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question-which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.

Earth's structure and evolution inferred from topography, gravity, and seismicity.

NASA Astrophysics Data System (ADS)

Watkinson, A. J.; Menard, J.; Patton, R. L.

2016-12-01

Earth's wavelength-dependent response to loading, reflected in observed topography, gravity, and seismicity, can be interpreted in terms of a stack of layers under the assumption of transverse isotropy. The theory of plate tectonics holds that the outermost layers of this stack are mobile, produced at oceanic ridges, and consumed at subduction zones. Their toroidal motions are generally consistent with those of several rigid bodies, except in the world's active mountain belts where strains are partitioned and preserved in tectonite fabrics. Even portions of the oceanic lithosphere exhibit non-rigid behavior. Earth's gravity-topography cross-spectrum exhibits notable variations in signal amplitude and character at spherical harmonic degrees l=13, 116, 416, and 1389. Corresponding Cartesian wavelengths are approximately equal to the respective thicknesses of Earth's mantle, continental mantle lithosphere, oceanic thermal lithosphere, and continental crust, all known from seismology. Regional variations in seismic moment release with depth, derived from the global Centroid Moment Tensor catalog, are also evident in the crust and mantle lithosphere. Combined, these observations provide powerful constraints for the structure and evolution of the crust, mantle lithosphere, and mantle as a whole. All that is required is a dynamically consistent mechanism relating wavelength to layer thickness and shear-strain localization. A statistically-invariant 'diharmonic' relation exhibiting these properties appears as the leading order approximation to toroidal motions on a self-gravitating body of differential grade-2 material. We use this relation, specifically its predictions of weakness and rigidity, and of folding and shear banding response as a function of wavelength-to-thickness ratio, to interpret Earth's gravity, topography, and seismicity in four-dimensions. We find the mantle lithosphere to be about 255-km thick beneath the Himalaya and the Andes, and the long-wavelength (l < 14) low-amplitude portion of Earth's gravity field to be consistent with loading of the mesosphere by subducted slabs. The Earth that emerges from this work might be characterized as a self-gravitating, self-peeling onion.

The electrical asymmetry effect in a multi frequency geometrically asymmetric capacitively coupled plasma: A study by a nonlinear global model

NASA Astrophysics Data System (ADS)

Saikia, P.; Bhuyan, H.; Escalona, M.; Favre, M.; Bora, B.; Kakati, M.; Wyndham, E.; Rawat, R. S.; Schulze, J.

2018-05-01

We investigate the electrical asymmetry effect (EAE) and the current dynamics in a geometrically asymmetric capacitively coupled radio frequency plasma driven by multiple consecutive harmonics based on a nonlinear global model. The discharge symmetry is controlled via the EAE, i.e., by varying the total number of harmonics and tuning the phase shifts ( θ k ) between them. Here, we systematically study the EAE in a low pressure (4 Pa) argon discharge with different geometrical asymmetries driven by a multifrequency rf source consisting of 13.56 MHz and its harmonics. We find that the geometrical asymmetry strongly affects the absolute value of the DC self-bias voltage, but its functional dependence on θ k is similar at different values of the geometrical asymmetry. Also, the values of the DC self-bias are enhanced by adding more consecutive harmonics. The voltage drop across the sheath at the powered and grounded electrode is found to increase/decrease, respectively, with the increase in the number of harmonics of the fundamental frequency. For the purpose of validating the model, its outputs are compared with the results obtained in a geometrically and electrically asymmetric 2f capacitively coupled plasmas experiment conducted by Schuengel et al. [J. Appl. Phys. 112, 053302 (2012)]. Finally, we study the self-excitation of nonlinear plasma series resonance oscillations and its dependence on the geometrical asymmetry as well as the phase angles between the driving frequencies.

Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

NASA Astrophysics Data System (ADS)

Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

2011-03-01

Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

Three-dimensional simulation of thermal harmonic lasing free electron laser with detuning of the fundamental

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

Salehi, E.; Maraghechi, B., E-mail: behrouz@aut.ac.ir; School of Particle and Accelerator Physics, Institute for Research in Fundamental Sciences

2016-03-15

Detuning of the fundamental is a way to enhance harmonic generation. By this method, the wiggler is composed of two segments in such a way that the fundamental resonance of the second segment to coincide with the third harmonic of the first segment of the wiggler to generate extreme ultraviolet radiation and x-ray emission. A set of coupled, nonlinear, and first-order differential equations in three dimensions describing the evolution of the electron trajectories and the radiation field with warm beam is solved numerically by CYRUS 3D code in the steady-state for two models (1) seeded free electron laser (FEL) andmore » (2) shot noise on the electron beam (self-amplified spontaneous emission FEL). Thermal effects in the form of longitudinal velocity spread are considered. Three-dimensional simulation describes self-consistently the longitudinal spatial dependence of radiation waists, curvatures, and amplitudes together with the evaluation of the electron beam. The evolutions of the transverse modes are investigated for the fundamental resonance and the third harmonic. Also, the effective modes of the third harmonic are studied. In this paper, we found that detuning of the fundamental with shot noise gives more optimistic result than the seeded FEL.« less

A harmonic adiabatic approximation to calculate highly excited vibrational levels of ``floppy molecules''

NASA Astrophysics Data System (ADS)

Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier

2001-04-01

The harmonic adiabatic approximation (HADA), an efficient and accurate quantum method to calculate highly excited vibrational levels of molecular systems, is presented. It is well-suited to applications to "floppy molecules" with a rather large number of atoms (N>3). A clever choice of internal coordinates naturally suggests their separation into active, slow, or large amplitude coordinates q', and inactive, fast, or small amplitude coordinates q″, which leads to an adiabatic (or Born-Oppenheimer-type) approximation (ADA), i.e., the total wave function is expressed as a product of active and inactive total wave functions. However, within the framework of the ADA, potential energy data concerning the inactive coordinates q″ are required. To reduce this need, a minimum energy domain (MED) is defined by minimizing the potential energy surface (PES) for each value of the active variables q', and a quadratic or harmonic expansion of the PES, based on the MED, is used (MED harmonic potential). In other words, the overall picture is that of a harmonic valley about the MED. In the case of only one active variable, we have a minimum energy path (MEP) and a MEP harmonic potential. The combination of the MED harmonic potential and the adiabatic approximation (harmonic adiabatic approximation: HADA) greatly reduces the size of the numerical computations, so that rather large molecules can be studied. In the present article however, the HADA is applied to our benchmark molecule HCN/CNH, to test the validity of the method. Thus, the HADA vibrational energy levels are compared and are in excellent agreement with the ADA calculations (adiabatic approximation with the full PES) of Light and Bačić [J. Chem. Phys. 87, 4008 (1987)]. Furthermore, the exact harmonic results (exact calculations without the adiabatic approximation but with the MEP harmonic potential) are compared to the exact calculations (without any sort of approximation). In addition, we compare the densities of the bending motion during the HCN/CNH isomerization, computed with the HADA and the exact wave function.

Combining a reactive potential with a harmonic approximation for molecular dynamics simulation of failure: construction of a reduced potential

NASA Astrophysics Data System (ADS)

Tejada, I. G.; Brochard, L.; Stoltz, G.; Legoll, F.; Lelièvre, T.; Cancès, E.

2015-01-01

Molecular dynamics is a simulation technique that can be used to study failure in solids, provided the inter-atomic potential energy is able to account for the complex mechanisms at failure. Reactive potentials fitted on ab initio results or on experimental values have the ability to adapt to any complex atomic arrangement and, therefore, are suited to simulate failure. But the complexity of these potentials, together with the size of the systems considered, make simulations computationally expensive. In order to improve the efficiency of numerical simulations, simpler harmonic potentials can be used instead of complex reactive potentials in the regions where the system is close to its ground state and a harmonic approximation reasonably fits the actual reactive potential. However the validity and precision of such an approach has not been investigated in detail yet. We present here a methodology for constructing a reduced potential and combining it with the reactive one. We also report some important features of crack propagation that may be affected by the coupling of reactive and reduced potentials. As an illustrative case, we model a crystalline two-dimensional material (graphene) with a reactive empirical bond-order potential (REBO) or with harmonic potentials made of bond and angle springs that are designed to reproduce the second order approximation of REBO in the ground state. We analyze the consistency of this approximation by comparing the mechanical behavior and the phonon spectra of systems modeled with these potentials. These tests reveal when the anharmonicity effects appear. As anharmonic effects originate from strain, stress or temperature, the latter quantities are the basis for establishing coupling criteria for on the fly substitution in large simulations.

Comparative study of nonideal beam effects in high gain harmonic generation and self-seeded free electron lasers

NASA Astrophysics Data System (ADS)

Marinelli, Agostino; Pellegrini, Claudio; Giannessi, Luca; Reiche, Sven

2010-07-01

In this paper we investigate and compare the properties of two narrow-bandwidth free-electron laser (FEL) schemes, one using self-seeding and the other high gain harmonic generation (HGHG). The two systems have been thoroughly studied analytically and numerically in the past. The aim of this work is to compare their performances when the FEL is driven by an electron beam with nonideal properties, thus including effects such as shot-to-shot energy fluctuations and nonlinear energy chirp. In both cases nonlinearities produce a bandwidth larger than the Fourier transform limited value. However, our analysis indicates that, for approximately the same output power levels, the self-seeding scheme is less affected than the HGHG scheme by quadratic energy chirps in the electron beam longitudinal phase space. This is confirmed by a specific numerical example corresponding to SPARX parameters where the electron beam was optimized to minimize the FEL gain length. The work has been carried out with the aid of the time dependent FEL codes GENESIS 1.3 (3D) and PERSEO (1D).

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

PubMed

Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

2017-07-01

Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A surface spherical harmonic expansion of gravity anomalies on the ellipsoid

NASA Astrophysics Data System (ADS)

Claessens, S. J.; Hirt, C.

2015-10-01

A surface spherical harmonic expansion of gravity anomalies with respect to a geodetic reference ellipsoid can be used to model the global gravity field and reveal its spectral properties. In this paper, a direct and rigorous transformation between solid spherical harmonic coefficients of the Earth's disturbing potential and surface spherical harmonic coefficients of gravity anomalies in ellipsoidal approximation with respect to a reference ellipsoid is derived. This transformation cannot rigorously be achieved by the Hotine-Jekeli transformation between spherical and ellipsoidal harmonic coefficients. The method derived here is used to create a surface spherical harmonic model of gravity anomalies with respect to the GRS80 ellipsoid from the EGM2008 global gravity model. Internal validation of the model shows a global RMS precision of 1 nGal. This is significantly more precise than previous solutions based on spherical approximation or approximations to order or , which are shown to be insufficient for the generation of surface spherical harmonic coefficients with respect to a geodetic reference ellipsoid. Numerical results of two applications of the new method (the computation of ellipsoidal corrections to gravimetric geoid computation, and area means of gravity anomalies in ellipsoidal approximation) are provided.

High-order harmonic generation in solid slabs beyond the single-active-electron approximation

NASA Astrophysics Data System (ADS)

Hansen, Kenneth K.; Deffge, Tobias; Bauer, Dieter

2017-11-01

High-harmonic generation by a laser-driven solid slab is simulated using time-dependent density functional theory. Multiple harmonic plateaus up to very high harmonic orders are observed already at surprisingly low field strengths. The full all-electron harmonic spectra are, in general, very different from those of any individual Kohn-Sham orbital. Freezing the Kohn-Sham potential instead is found to be a good approximation for the laser intensities and harmonic orders considered. The origins of the plateau cutoffs are explained in terms of band gaps that can be reached by Kohn-Sham electrons and holes moving through the band structure.

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

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

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang

2015-12-21

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less

Symmetry properties of second harmonics generated by antisymmetric Lamb waves

NASA Astrophysics Data System (ADS)

Zhu, Wujun; Xiang, Yanxun; Liu, Chang-Jun; Deng, Mingxi; Xuan, Fu-Zhen

2018-03-01

Symmetry properties of second harmonics generated by antisymmetric primary Lamb waves are systematically studied in this work. In theory, the acoustic field of second harmonic Lamb waves is obtained by using the perturbation approximation and normal modal method, and the energy flux transfer from the primary Lamb waves to second harmonics is mainly explored. Symmetry analyses indicate that either the symmetric or antisymmetric Lamb waves can merely generate the symmetric second harmonics. Finite element simulations are performed on the nonlinear Lamb wave propagation of the antisymmetric A0 mode in the low frequency region. The signals of the second harmonics and the symmetric second harmonic s0 mode are found to be exactly equivalent in the time domain. The relative acoustic nonlinearity parameter A2/A12 oscillates with the propagation distance, and the oscillation amplitude and spatial period are well consistent with the theoretical prediction of the A0-s0 mode pair, which means that only the second harmonic s0 mode is generated by the antisymmetric primary A0 mode. Experiments are further conducted to examine the cumulative generation of symmetric second harmonics for the antisymmetric-symmetric mode pair A3-s6. Results show that A2/A12 increases linearly with the propagation distance, which means that the symmetric second harmonic s6 mode is generated cumulatively by the antisymmetric primary A3 mode. The present investigation systematically corroborates the proposed theory that only symmetric second harmonics can be generated accompanying the propagation of antisymmetric primary Lamb waves in a plate.

Dynamics and manipulation of entanglement in coupled harmonic systems with many degrees of freedom

NASA Astrophysics Data System (ADS)

Plenio, M. B.; Hartley, J.; Eisert, J.

2004-03-01

We study the entanglement dynamics of a system consisting of a large number of coupled harmonic oscillators in various configurations and for different types of nearest-neighbour interactions. For a one-dimensional chain, we provide compact analytical solutions and approximations to the dynamical evolution of the entanglement between spatially separated oscillators. Key properties such as the speed of entanglement propagation, the maximum amount of transferred entanglement and the efficiency for the entanglement transfer are computed. For harmonic oscillators coupled by springs, corresponding to a phonon model, we observe a non-monotonic transfer efficiency in the initially prepared amount of entanglement, i.e. an intermediate amount of initial entanglement is transferred with the highest efficiency. In contrast, within the framework of the rotating-wave approximation (as appropriate, e.g. in quantum optical settings) one finds a monotonic behaviour. We also study geometrical configurations that are analogous to quantum optical devices (such as beamsplitters and interferometers) and observe characteristic differences when initially thermal or squeezed states are entering these devices. We show that these devices may be switched on and off by changing the properties of an individual oscillator. They may therefore be used as building blocks of large fixed and pre-fabricated but programmable structures in which quantum information is manipulated through propagation. We discuss briefly possible experimental realizations of systems of interacting harmonic oscillators in which these effects may be confirmed experimentally.

Nearly steady flows in GONG prototype data

NASA Technical Reports Server (NTRS)

Hathaway, David H.

1993-01-01

Doppler velocity images obtained with the GONG prototype instrument were analyzed to measure the nearly steady photospheric flows. The data consists of 88 images each of velocity, intensity, and modulation obtained at 20:00 UT on 88 days from July 1992 to February 1994. Each velocity image was temporally filtered to remove the p-mode oscillations, masked to exclude active regions, and then analyzed using spherical harmonics and orthogonal functions as described by Hathaway (1992). The spectral coefficients show very consistent results for the entire time interval with some evidence of year-to-year variations. The rotation profile agrees well with previous results and exhibits a north-south asymmetry that reverses sign during the 20 month interval. The residual rotation velocities exhibit structures with amplitudes of approximately 5 m/s that may be related to torsional oscillations. The meridional circulation is directed from the equator toward the poles with a peak velocity in the photosphere of approximately 50 m/s. The higher order components are very weak but indicate a divergent flow from the mid-latitudes (opposite that found for the June 1989 data). The convective limb shift is well fit by a 3rd order polynomial. The convection spectrum has a prominent peak at spherical harmonic degrees of l approximately 150 with very little signal in the low degree modes. Analysis of this signal shows that there is no evidence for giant cell convection at the level of approximately 10 m/s for all modes up to l = 32.

Power supply and impedance matching to drive technological radio-frequency plasmas with customized voltage waveforms.

PubMed

Franek, James; Brandt, Steven; Berger, Birk; Liese, Martin; Barthel, Matthias; Schüngel, Edmund; Schulze, Julian

2015-05-01

We present a novel radio-frequency (RF) power supply and impedance matching to drive technological plasmas with customized voltage waveforms. It is based on a system of phase-locked RF generators that output single frequency voltage waveforms corresponding to multiple consecutive harmonics of a fundamental frequency. These signals are matched individually and combined to drive a RF plasma. Electrical filters are used to prevent parasitic interactions between the matching branches. By adjusting the harmonics' phases and voltage amplitudes individually, any voltage waveform can be approximated as a customized finite Fourier series. This RF supply system is easily adaptable to any technological plasma for industrial applications and allows the commercial utilization of process optimization based on voltage waveform tailoring for the first time. Here, this system is tested on a capacitive discharge based on three consecutive harmonics of 13.56 MHz. According to the Electrical Asymmetry Effect, tuning the phases between the applied harmonics results in an electrical control of the DC self-bias and the mean ion energy at almost constant ion flux. A comparison with the reference case of an electrically asymmetric dual-frequency discharge reveals that the control range of the mean ion energy can be significantly enlarged by using more than two consecutive harmonics.

Momentum and buoyancy transfer in atmospheric turbulent boundary layer over wavy water surface - Part 1: Harmonic wave

NASA Astrophysics Data System (ADS)

Troitskaya, Yu. I.; Ezhova, E. V.; Zilitinkevich, S. S.

2013-10-01

The surface-drag and mass-transfer coefficients are determined within a self-consistent problem of wave-induced perturbations and mean fields of velocity and density in the air, using a quasi-linear model based on the Reynolds equations with down-gradient turbulence closure. Investigation of a harmonic wave propagating along the wind has disclosed that the surface drag is generally larger for shorter waves. This effect is more pronounced in the unstable and neutral stratification. The stable stratification suppresses turbulence, which leads to weakening of the momentum and mass transfer.

The effect of an infinite plane-wave approximation on calculations for second-harmonic generation in a one-dimensional nonlinear crystal

NASA Astrophysics Data System (ADS)

Zhao, Jing; Zhao, Li-Ming

2012-05-01

In this paper, the second-harmonic generation (SHG) in a one-dimensional nonlinear crystal that is embedded in air is investigated. Previously, the identical configuration was studied in Li Z. Y. et al., Phys. Rev. B, 60 (1999) 10644, without the use of the slowly varying amplitude approximation (SVAA), but by adopting the infinite plane-wave approximation (PWA), despite the fact that this approximation is not quite applicable to such a system. We calculate the SHG conversion efficiency without a PWA, and compare the results with those from the quoted reference. The investigation reveals that conversion efficiencies of SHG as calculated by the two methods appear to exhibit significant differences, and that the SHG may be modulated by the field of a fundamental wave (FW). The ratio between SHG conversion efficiencies as produced by the two methods shows a periodic variation, and this oscillatory behavior is fully consistent with the variation in transmittance of the FW. Quasi-phase matching (QPM) is also studied, and we find that the location of the peak for SHG conversion efficiency deviates from Δd=0, which differs from the conventional QPM results.

A high efficiency C-band internally-matched harmonic tuning GaN power amplifier

NASA Astrophysics Data System (ADS)

Lu, Y.; Zhao, B. C.; Zheng, J. X.; Zhang, H. S.; Zheng, X. F.; Ma, X. H.; Hao, Y.; Ma, P. J.

2016-09-01

In this paper, a high efficiency C-band gallium nitride (GaN) internally-matched power amplifier (PA) is presented. This amplifier consists of 2-chips of self-developed GaN high-electron mobility transistors (HEMTs) with 16 mm total gate width on SiC substrate. New harmonic manipulation circuits are induced both in the input and output matching networks for high efficiency matching at fundamental and 2nd-harmonic frequency, respectively. The developed amplifier has achieved 72.1% power added efficiency (PAE) with 107.4 W output power at 5 GHz. To the best of our knowledge, this amplifier exhibits the highest PAE in C-band GaN HEMT amplifiers with over 100 W output power. Additionally, 1000 hours' aging test reveals high reliability for practical applications.

Self-consistent approximation beyond the CPA: Part II

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

Kaplan, T.; Gray, L.J.

1981-08-01

In Part I, Professor Leath has described the substantial efforts to generalize the CPA. In this second part, a particular self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl is described. This approximation is applicable to diagonal, off-diagonal and environmental disorder, includes cluster scattering, and yields a translationally invariant and analytic (Herglotz) average Green's function. Furthermore Gray and Kaplan have shown that an approximation for alloys with short-range order can be constructed from this theory.

Vibrational modes in thymine molecule from an ab initio MO calculation

NASA Astrophysics Data System (ADS)

Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ueda, Toyotoshi; Ushizawa, Koichi; Ito, Gen; Kumakura, Akiko; Tsuboi, Masamichi

1997-03-01

Ab initio self-consistent field molecular orbital (SCF MO) calculations have been made of the thymine molecule for the equilibrium geometry, harmonic force constants, vibrational frequencies, vibrational modes, infrared intensities, and Raman intensities. The results have been correlated with the observed Raman and infrared spectra of thymine crystalline powder.

Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method

NASA Astrophysics Data System (ADS)

Orimo, Yuki; Sato, Takeshi; Scrinzi, Armin; Ishikawa, Kenichi L.

2018-02-01

We present a numerical implementation of the infinite-range exterior complex scaling [Scrinzi, Phys. Rev. A 81, 053845 (2010), 10.1103/PhysRevA.81.053845] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field method [Sato, Ishikawa, Březinová, Lackner, Nagele, and Burgdörfer, Phys. Rev. A 94, 023405 (2016), 10.1103/PhysRevA.94.023405] for multielectron atoms subject to an intense laser pulse. We introduce Gauss-Laguerre-Radau quadrature points to construct discrete variable representation basis functions in the last radial finite element extending to infinity. This implementation is applied to strong-field ionization and high-harmonic generation in He, Be, and Ne atoms. It efficiently prevents unphysical reflection of photoelectron wave packets at the simulation boundary, enabling accurate simulations with substantially reduced computational cost, even under significant (≈50 % ) double ionization. For the case of a simulation of high-harmonic generation from Ne, for example, 80% cost reduction is achieved, compared to a mask-function absorption boundary.

Normal Gravity Fields and Equipotential Ellipsoids of Small Objects in the Solar System: A Closed-form Solution in Ellipsoidal Harmonics up to the Second Degree

NASA Astrophysics Data System (ADS)

Hu, Xuanyu

2017-11-01

We propose a definition for the normal gravity fields and normal figures of small objects in the solar system, such as asteroids, cometary nuclei, and planetary moons. Their gravity fields are represented as series of ellipsoidal harmonics, ensuring more robust field evaluation in the proximity of an arbitrary, convex shape than using spherical harmonics. The normal gravity field, approximate to the actual field, can be described by a finite series of three terms, that is, degree zero, and the zonal and sectoral harmonics of degree two. The normal gravity is that of an equipotential ellipsoid, defined as the normal ellipsoid of the body. The normal ellipsoid may be distinct from the actual figure. We present a rationale for specifying and a numerical method for determining the parameters of the normal ellipsoid. The definition presented here generalizes the convention of the normal spheroid of a large, hydrostatically equilibrated planet, such as Earth. Modeling the normal gravity and the normal ellipsoid is relevant to studying the formation of the “rubble pile” objects, which may have been accreted, or reorganized after disruption, under self-gravitation. While the proposed methodology applies to convex, approximately ellipsoidal objects, those bi-lobed objects can be treated as contact binaries comprising individual convex subunits. We study an exemplary case of the nearly ellipsoidal Martian moon, Phobos, subject to strong tidal influence in its present orbit around Mars. The results allude to the formation of Phobos via gravitational accretion at some further distance from Mars.

Time domain simulation of nonlinear acoustic beams generated by rectangular pistons with application to harmonic imaging

NASA Astrophysics Data System (ADS)

Yang, Xinmai; Cleveland, Robin O.

2005-01-01

A time-domain numerical code (the so-called Texas code) that solves the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation has been extended from an axis-symmetric coordinate system to a three-dimensional (3D) Cartesian coordinate system. The code accounts for diffraction (in the parabolic approximation), nonlinearity and absorption and dispersion associated with thermoviscous and relaxation processes. The 3D time domain code was shown to be in agreement with benchmark solutions for circular and rectangular sources, focused and unfocused beams, and linear and nonlinear propagation. The 3D code was used to model the nonlinear propagation of diagnostic ultrasound pulses through tissue. The prediction of the second-harmonic field was sensitive to the choice of frequency-dependent absorption: a frequency squared f2 dependence produced a second-harmonic field which peaked closer to the transducer and had a lower amplitude than that computed for an f1.1 dependence. In comparing spatial maps of the harmonics we found that the second harmonic had dramatically reduced amplitude in the near field and also lower amplitude side lobes in the focal region than the fundamental. These findings were consistent for both uniform and apodized sources and could be contributing factors in the improved imaging reported with clinical scanners using tissue harmonic imaging. .

Time domain simulation of nonlinear acoustic beams generated by rectangular pistons with application to harmonic imaging.

PubMed

Yang, Xinmai; Cleveland, Robin O

2005-01-01

A time-domain numerical code (the so-called Texas code) that solves the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation has been extended from an axis-symmetric coordinate system to a three-dimensional (3D) Cartesian coordinate system. The code accounts for diffraction (in the parabolic approximation), nonlinearity and absorption and dispersion associated with thermoviscous and relaxation processes. The 3D time domain code was shown to be in agreement with benchmark solutions for circular and rectangular sources, focused and unfocused beams, and linear and nonlinear propagation. The 3D code was used to model the nonlinear propagation of diagnostic ultrasound pulses through tissue. The prediction of the second-harmonic field was sensitive to the choice of frequency-dependent absorption: a frequency squared f2 dependence produced a second-harmonic field which peaked closer to the transducer and had a lower amplitude than that computed for an f1.1 dependence. In comparing spatial maps of the harmonics we found that the second harmonic had dramatically reduced amplitude in the near field and also lower amplitude side lobes in the focal region than the fundamental. These findings were consistent for both uniform and apodized sources and could be contributing factors in the improved imaging reported with clinical scanners using tissue harmonic imaging.

A self-consistent treatment of a fluid in an external potential

NASA Astrophysics Data System (ADS)

Boudh-Hir, M.-E.

A simple fluid of particles near a repulsive structureless wall can be approximated by an identical fluid interacting with an ideal wall. The expansion in powers of the Andersen-Weeks-Chandler (AWC) blip function is used. Lado's criterion, which permits a self-consistent approximation, is extended to the surface case.

Higher-order harmonics of general limited diffraction Bessel beams

NASA Astrophysics Data System (ADS)

Ding, De-Sheng; Huang, Jin-Huang

2016-12-01

In this paper, we extensively study the higher-order harmonic generation of the general limited diffraction m-th-order Bessel beam. The analysis is based on successive approximations of the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation. Asymptotic expansions are presented for higher-order harmonic Bessel beams in near and far fields. The validity of asymptotic approximation is also analyzed. The higher-order harmonic of the Bessel beam with the lowest zero-order is taken as a special example. Project supported by the National Natural Science Foundation of China (Grant Nos. 11074038 and 11374051).

Hue shifts produced by temporal asymmetries in chromatic signals depend on the alignment of the first and second harmonics.

PubMed

Stockman, Andrew; Henning, G Bruce; West, Peter; Rider, Andrew T; Ripamonti, Caterina

2017-08-01

When M- or L-cone-isolating sawtooth waveforms flicker at frequencies between 4 and 13.3 Hz, there is a mean hue shift in the direction of the shallower sawtooth slope. Here, we investigate how this shift depends on the alignment of the first and second harmonics of sawtooth-like waveforms. Below 4 Hz, observers can follow hue variations caused by both harmonics, and reliably match reddish and greenish excursions. At higher frequencies, however, the hue variations appear as chromatic flicker superimposed on a steady light, the mean hue of which varies with second-harmonic alignment. Observers can match this mean hue against a variable-duty-cycle rectangular waveform and, separately, set the alignment at which the mean hue flips between reddish and greenish. The maximum hue shifts were approximately frequency independent and occurred when the peaks or troughs of the first and second harmonics roughly aligned at the visual input-consistent with the hue shift's being caused by an early instantaneous nonlinearity that saturates larger hue excursions. These predictions, however, ignore phase delays introduced within the chromatic pathway between its input and the nonlinearity that produces the hue shifts. If the nonlinearity follows the substantial filtering implied by the chromatic temporal contrast-sensitivity function, phase delays will alter the alignment of the first and second harmonics such that at the nonlinearity, the waveforms that produce the maximum hue shifts might well be those with the largest differences in rising and falling slopes-consistent with the hue shift's being caused by a central nonlinearity that limits the rate of hue change.

Axially deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (II) HFBTHO v2.00d: A new version of the program

NASA Astrophysics Data System (ADS)

Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.

2013-06-01

We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions of the transformed harmonic oscillator, which allows for an accurate description of deformation effects and pairing correlations in nuclei arbitrarily close to the particle drip lines. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single- particle basis to expand quasi-particle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogoliubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions until a self-consistent solution is found. A previous version of the program was presented in: M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Reasons for new version: Version 2.00d of HFBTHO provides a number of new options such as the optional breaking of reflection symmetry, the calculation of axial multipole moments, the finite temperature formalism for the HFB method, optimized multi-constraint calculations, the treatment of odd-even and odd-odd nuclei in the blocking approximation, and the framework for generalized energy density with arbitrary density-dependences. It is also the first version of HFBTHO to contain threading capabilities. Summary of revisions: The modified Broyden method has been implemented, Optional breaking of reflection symmetry has been implemented, The calculation of all axial multipole moments up to λ=8 has been implemented, The finite temperature formalism for the HFB method has been implemented, The linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations has been implemented, The blocking of quasi-particles in the Equal Filling Approximation (EFA) has been implemented, The framework for generalized energy density functionals with arbitrary density-dependence has been implemented, Shared memory parallelism via OpenMP pragmas has been implemented. Restrictions: Axial- and time-reversal symmetries are assumed. Unusual features: The user must have access to the LAPACK subroutines DSYEVD, DSYTRF and DSYTRI, and their dependences, which compute eigenvalues and eigenfunctions of real symmetric matrices, the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/. Running time: Highly variable, as it depends on the nucleus, size of the basis, requested accuracy, requested configuration, compiler and libraries, and hardware architecture. An order of magnitude would be a few seconds for ground-state configurations in small bases N≈8-12, to a few minutes in very deformed configuration of a heavy nucleus with a large basis N>20.

Distribution of transverse chain fluctuations in harmonically confined semiflexible polymers

NASA Astrophysics Data System (ADS)

Sharma, Rati; Cherayil, Binny J.

2012-05-01

Two different experimental studies of polymer dynamics based on single-molecule fluorescence imaging have recently found evidence of heterogeneities in the widths of the putative tubes that surround filaments of F-actin during their motion in concentrated solution. In one [J. Glaser, D. Chakraborty, K. Kroy, I. Lauter, M. Degawa, N. Kirchesner, B. Hoffmann, R. Merkel, and M. Giesen, Phys. Rev. Lett. 105, 037801 (2010)], 10.1103/PhysRevLett.105.037801, the observations were explained in terms of the statistics of a worm-like chain confined to a potential determined self-consistently by a binary collision approximation, and in the other [B. Wang, J. Guan, S. M. Anthony, S. C. Bae, K. S. Schweizer, and S. Granick, Phys. Rev. Lett. 104, 118301 (2010)], 10.1103/PhysRevLett.104.118301, they were explained in terms of the scaling properties of a random fluid of thin rods. In this paper, we show, using an exact path integral calculation, that the distribution of the length-averaged transverse fluctuations of a harmonically confined weakly bendable rod (one possible realization of a semiflexible chain in a tube), is in good qualitative agreement with the experimental data, although it is qualitatively different in analytic structure from the earlier theoretical predictions. We also show that similar path integral techniques can be used to obtain an exact expression for the time correlation function of fluctuations in the tube cross section.

Self-Action of Second Harmonic Generation and Longitudinal Temperature Gradient in Nonlinear-Optical Crystals

NASA Astrophysics Data System (ADS)

Baranov, A. I.; Konyashkin, A. V.; Ryabushkin, O. A.

2015-09-01

Model of second harmonic generation with thermal self-action was developed. Second harmonic generation temperature phase matching curves were measured and calculated for periodically polled lithium niobate crystal. Both experimental and calculated data show asymmetrical shift of temperature tuning curves with pump power.

High-harmonic generation in ZnO driven by self-compressed mid-infrared pulses

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

Gholam-Mirzaei, Shima; Beetar, John E.; Chacon, Alexis

Progress in attosecond science has relied on advancements in few-cycle pulse generation technology and its application to high-order harmonic generation. Traditionally, self-phase modulation in bulk solids has been used for the compression of moderate-energy pulses, additionally exhibiting favorable dispersion properties for mid-infrared (mid-IR) pulses. For this study, we use the anomalous dispersion of Y 3Al 5O 12 (YAG) to self-compress many-cycle pulses from a 50 kHz mid-IR OPA down to produce sub-three-cycle 10 μJ pulses and further use them to generate high-order harmonics in a ZnO crystal. In agreement with theoretical predictions, we observe a boost in the harmonic yieldmore » by a factor of two, and spectral broadening of above-gap harmonics, compared to longer driving pulses. The enhanced yield results from an increase in the intensity for the self-compressed pulses.« less

High-harmonic generation in ZnO driven by self-compressed mid-infrared pulses

DOE PAGES

Gholam-Mirzaei, Shima; Beetar, John E.; Chacon, Alexis; ...

2018-02-20

Progress in attosecond science has relied on advancements in few-cycle pulse generation technology and its application to high-order harmonic generation. Traditionally, self-phase modulation in bulk solids has been used for the compression of moderate-energy pulses, additionally exhibiting favorable dispersion properties for mid-infrared (mid-IR) pulses. For this study, we use the anomalous dispersion of Y 3Al 5O 12 (YAG) to self-compress many-cycle pulses from a 50 kHz mid-IR OPA down to produce sub-three-cycle 10 μJ pulses and further use them to generate high-order harmonics in a ZnO crystal. In agreement with theoretical predictions, we observe a boost in the harmonic yieldmore » by a factor of two, and spectral broadening of above-gap harmonics, compared to longer driving pulses. The enhanced yield results from an increase in the intensity for the self-compressed pulses.« less

Development of high repetition rate nitric oxide planar laser induced fluorescence imaging

NASA Astrophysics Data System (ADS)

Jiang, Naibo

This thesis has documented the development of a MHz repitition rate pulse burst laser system. Second harmonic and third harmonic efficiencies are improved by adding a Phase Conjugate Mirror to the system. Some high energy fundamental, second harmonic, and third harmonic burst sequences consisting of 1--12 pulses separated in time by between 4 and 12 microseconds are now routinely obtained. The reported burst envelopes are quite uniform. We have also demonstrated the ability to generate ultra-high frequency sequences of broadly wavelength tunable, high intensity laser pulses using a home built injection seeded Optical Parametric Oscillator (OPO), pumped by the second and third harmonic output of the pulse burst laser. Typical OPO output burst sequences consist of 6--10 pulses, separated in time by between 6 and 10 microseconds. With third harmonic pumping of the OPO system, we studied four conditions, two-crystal Singly Resonant OPO (SRO) cavity, three-crystal OPO cavity, single pass two-crystal Doubly Resonant OPO (DRO) cavity and double pass two-crystal OPO cavity. The double pass two-crystal OPO cavity gives the best operation in burst mode. For single pass OPO, the average total OPO conversion efficiency is approximately 25%. For double pass OPO, the average total OPO conversion efficiency is approximately 35%. As a preliminary work, we studied 532nm pumping of a single crystal OPO cavity. With single pulse pumping, the conversion efficiency can reach 30%. For both 355nm and 532nm pumping OPO, we have demonstrated injection seeding. The OPO output light linewidth is significantly narrowed. Some preliminary etalon traces are also reported. By mixing the OPO signal output at 622nm with residual third harmonic at 355nm, we obtained 226nm burst sequences with average pulse energy of ˜0.2 mJ. Injection seeding of the OPO increases the energy achieved by a factor of ˜2. 226nm burst sequences with reasonably uniform burst envelopes are reported. Using the system we have obtained, for the first time by any known optical method, Planar Laser Induced Fluorescence (PLIF) image sequences at ultrahigh (≥100kHz) frame rates, in particular NO PLIF image sequences, have been obtained in a Mach 2 jet. We also studied the possibility of utilizing a 250 kHz pulsed Nd:YVO 4 laser as the master oscillator. 10-pulse-10-mus spacing burst sequences with reasonably uniform burst envelope have been obtained. The total energy of the burst sequence is ˜2.5J.

Quasiparticle self-consistent GW method for the spectral properties of complex materials.

PubMed

Bruneval, Fabien; Gatti, Matteo

2014-01-01

The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.

Quasilinear diffusion coefficients in a finite Larmor radius expansion for ion cyclotron heated plasmas

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

Lee, Jungpyo; Wright, John; Bertelli, Nicola

In this study, a reduced model of quasilinear velocity diffusion by a small Larmor radius approximation is derived to couple the Maxwell’s equations and the Fokker Planck equation self-consistently for the ion cyclotron range of frequency waves in a tokamak. The reduced model ensures the important properties of the full model by Kennel-Engelmann diffusion, such as diffusion directions, wave polarizations, and H-theorem. The kinetic energy change (Wdot ) is used to derive the reduced model diffusion coefficients for the fundamental damping (n = 1) and the second harmonic damping (n = 2) to the lowest order of the finite Larmormore » radius expansion. The quasilinear diffusion coefficients are implemented in a coupled code (TORIC-CQL3D) with the equivalent reduced model of the dielectric tensor. We also present the simulations of the ITER minority heating scenario, in which the reduced model is verified within the allowable errors from the full model results.« less

Hyperon stars in a modified quark meson coupling model

NASA Astrophysics Data System (ADS)

Mishra, R. N.; Sahoo, H. S.; Panda, P. K.; Barik, N.; Frederico, T.

2016-09-01

We determine the equation of state (EOS) of nuclear matter with the inclusion of hyperons in a self-consistent manner by using a modified quark meson coupling model where the confining interaction for quarks inside a baryon is represented by a phenomenological average potential in an equally mixed scalar-vector harmonic form. The hadron-hadron interaction in nuclear matter is then realized by introducing additional quark couplings to σ ,ω , and ρ mesons through mean-field approximations. The effect of a nonlinear ω -ρ term on the EOS is studied. The hyperon couplings are fixed from the optical potential values and the mass-radius curve is determined satisfying the maximum mass constraint of 2 M⊙ for neutron stars, as determined in recent measurements of the pulsar PSR J0348+0432. We also observe that there is no significant advantage of introducing the nonlinear ω -ρ term in the context of obtaining the star mass constraint in the present set of parametrizations.

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

PubMed Central

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-01-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures. PMID:27604551

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

NASA Astrophysics Data System (ADS)

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism.

PubMed

Seifitokaldani, Ali; Gheribi, Aïmen E; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-08

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.

Quasilinear diffusion coefficients in a finite Larmor radius expansion for ion cyclotron heated plasmas

DOE PAGES

Lee, Jungpyo; Wright, John; Bertelli, Nicola; ...

2017-04-24

In this study, a reduced model of quasilinear velocity diffusion by a small Larmor radius approximation is derived to couple the Maxwell’s equations and the Fokker Planck equation self-consistently for the ion cyclotron range of frequency waves in a tokamak. The reduced model ensures the important properties of the full model by Kennel-Engelmann diffusion, such as diffusion directions, wave polarizations, and H-theorem. The kinetic energy change (Wdot ) is used to derive the reduced model diffusion coefficients for the fundamental damping (n = 1) and the second harmonic damping (n = 2) to the lowest order of the finite Larmormore » radius expansion. The quasilinear diffusion coefficients are implemented in a coupled code (TORIC-CQL3D) with the equivalent reduced model of the dielectric tensor. We also present the simulations of the ITER minority heating scenario, in which the reduced model is verified within the allowable errors from the full model results.« less

The shifted harmonic approximation and asymptotic SU(2) and SU(1,1) Clebsch-Gordan coefficients

NASA Astrophysics Data System (ADS)

Rowe, D. J.; de Guise, Hubert

2010-12-01

Clebsch-Gordan coefficients of SU(2) and SU(1,1) are defined as eigenfunctions of a linear operator acting on the tensor product of the Hilbert spaces for two irreps of these groups. The shifted harmonic approximation is then used to solve these equations in asymptotic limits in which these eigenfunctions approach harmonic oscillator wavefunctions and thereby derive asymptotic expressions for these Clebsch-Gordan coefficients.

Embedding impedance approximations in the analysis of SIS mixers

NASA Technical Reports Server (NTRS)

Kerr, A. R.; Pan, S.-K.; Withington, S.

1992-01-01

Future millimeter-wave radio astronomy instruments will use arrays of many SIS receivers, either as focal plane arrays on individual radio telescopes, or as individual receivers on the many antennas of radio interferometers. Such applications will require broadband integrated mixers without mechanical tuners. To produce such mixers, it will be necessary to improve present mixer design techniques, most of which use the three-frequency approximation to Tucker's quantum mixer theory. This paper examines the adequacy of three approximations to Tucker's theory: (1) the usual three-frequency approximation which assumes a sinusoidal LO voltage at the junction, and a short-circuit at all frequencies above the upper sideband; (2) a five-frequency approximation which allows two LO voltage harmonics and five small-signal sidebands; and (3) a quasi five-frequency approximation in which five small-signal sidebands are allowed, but the LO voltage is assumed sinusoidal. These are compared with a full harmonic-Newton solution of Tucker's equations, including eight LO harmonics and their corresponding sidebands, for realistic SIS mixer circuits. It is shown that the accuracy of the three approximations depends strongly on the value of omega R(sub N)C for the SIS junctions used. For large omega R(sub N)C, all three approximations approach the eight-harmonic solution. For omega R(sub N)C values in the range 0.5 to 10, the range of most practical interest, the quasi five-frequency approximation is a considerable improvement over the three-frequency approximation, and should be suitable for much design work. For the realistic SIS mixers considered here, the five-frequency approximation gives results very close to those of the eight-harmonic solution. Use of these approximations, where appropriate, considerably reduces the computational effort needed to analyze an SIS mixer, and allows the design and optimization of mixers using a personal computer.

Unified framework to evaluate panmixia and migration direction among multiple sampling locations.

PubMed

Beerli, Peter; Palczewski, Michal

2010-05-01

For many biological investigations, groups of individuals are genetically sampled from several geographic locations. These sampling locations often do not reflect the genetic population structure. We describe a framework using marginal likelihoods to compare and order structured population models, such as testing whether the sampling locations belong to the same randomly mating population or comparing unidirectional and multidirectional gene flow models. In the context of inferences employing Markov chain Monte Carlo methods, the accuracy of the marginal likelihoods depends heavily on the approximation method used to calculate the marginal likelihood. Two methods, modified thermodynamic integration and a stabilized harmonic mean estimator, are compared. With finite Markov chain Monte Carlo run lengths, the harmonic mean estimator may not be consistent. Thermodynamic integration, in contrast, delivers considerably better estimates of the marginal likelihood. The choice of prior distributions does not influence the order and choice of the better models when the marginal likelihood is estimated using thermodynamic integration, whereas with the harmonic mean estimator the influence of the prior is pronounced and the order of the models changes. The approximation of marginal likelihood using thermodynamic integration in MIGRATE allows the evaluation of complex population genetic models, not only of whether sampling locations belong to a single panmictic population, but also of competing complex structured population models.

Tooth-meshing-harmonic static-transmission-error amplitudes of helical gears

NASA Astrophysics Data System (ADS)

Mark, William D.

2018-01-01

The static transmission errors of meshing gear pairs arise from deviations of loaded tooth working surfaces from equispaced perfect involute surfaces. Such deviations consist of tooth-pair elastic deformations and geometric deviations (modifications) of tooth working surfaces. To a very good approximation, the static-transmission-error tooth-meshing-harmonic amplitudes of helical gears are herein expressed by superposition of Fourier transforms of the quantities: (1) the combination of tooth-pair elastic deformations and geometric tooth-pair modifications and (2) fractional mesh-stiffness fluctuations, each quantity (1) and (2) expressed as a function of involute "roll distance." Normalization of the total roll-distance single-tooth contact span to unity allows tooth-meshing-harmonic amplitudes to be computed for different shapes of the above-described quantities (1) and (2). Tooth-meshing harmonics p = 1, 2, … are shown to occur at Fourier-transform harmonic values of Qp, p = 1, 2, …, where Q is the actual (total) contact ratio, thereby verifying its importance in minimizing transmission-error tooth-meshing-harmonic amplitudes. Two individual shapes and two series of shapes of the quantities (1) and (2) are chosen to illustrate a wide variety of shapes. In most cases representative of helical gears, tooth-meshing-harmonic values p = 1, 2, … are shown to occur in Fourier-transform harmonic regions governed by discontinuities arising from tooth-pair-contact initiation and termination, thereby showing the importance of minimizing such discontinuities. Plots and analytical expressions for all such Fourier transforms are presented, thereby illustrating the effects of various types of tooth-working-surface modifications and tooth-pair stiffnesses on transmission-error generation.

Characteristics of a KA-band third-harmonic peniotron driven by a high-quality linear axis-encircling electron beam

NASA Astrophysics Data System (ADS)

Zhao, Xiaoyun; Tuo, Xianguo; Ge, Qing; Peng, Ying

2017-12-01

We employ a high-quality linear axis-encircling electron beam generated by a Cuccia coupler to drive a Ka-band third-harmonic peniotron and develop a self-consistent nonlinear calculation code to numerically analyze the characteristics of the designed peniotron. It is demonstrated that through a Cuccia coupler, a 6 kV, 0.5 A pencil beam and an input microwave power of 16 kW at 10 GHz can generate a 37 kV, 0.5 A linear axis-encircling beam, and it is characterized by a very low velocity spread. Moreover, the electron beam guiding center deviation can be adjusted easily. Driven by such a beam, a 30 GHz, Ka-band third-harmonic peniotron is predicted to achieve a conversion efficiency of 51.0% and a microwave output power of 9.44 kW; the results are in good agreement with the Magic3D simulation. Using this code, we studied the factors influencing the peniotron performance, and it can provide some guidelines for the design of a Ka-band third-harmonic peniotron driven by a linear electron beam and can promote the application of high-harmonic peniotrons in practice.

Electroencephalography in ellipsoidal geometry with fourth-order harmonics.

PubMed

Alcocer-Sosa, M; Gutierrez, D

2016-08-01

We present a solution to the electroencephalographs (EEG) forward problem of computing the scalp electric potentials for the case when the head's geometry is modeled using a four-shell ellipsoidal geometry and the brain sources with an equivalent current dipole (ECD). The proposed solution includes terms up to the fourth-order ellipsoidal harmonics and we compare this new approximation against those that only considered up to second- and third-order harmonics. Our comparisons use as reference a solution in which a tessellated volume approximates the head and the forward problem is solved through the boundary element method (BEM). We also assess the solution to the inverse problem of estimating the magnitude of an ECD through different harmonic approximations. Our results show that the fourth-order solution provides a better estimate of the ECD in comparison to lesser order ones.

Self-Phase-Matched Second-Harmonic and White-Light Generation in a Biaxial Zinc Tungstate Single Crystal

PubMed Central

Osewski, Pawel; Belardini, Alessandro; Petronijevic, Emilija; Centini, Marco; Leahu, Grigore; Diduszko, Ryszard; Pawlak, Dorota A.; Sibilia, Concita

2017-01-01

Second-order nonlinear optical materials are used to generate new frequencies by exploiting second-harmonic generation (SHG), a phenomenon where a nonlinear material generates light at double the optical frequency of the input beam. Maximum SHG is achieved when the pump and the generated waves are in phase, for example through birefringence in uniaxial crystals. However, applying these materials usually requires a complicated cutting procedure to yield a crystal with a particular orientation. Here we demonstrate the first example of phase matching under the normal incidence of SHG in a biaxial monoclinic single crystal of zinc tungstate. The crystal was grown by the micro-pulling-down method with the (102) plane perpendicular to the growth direction. Additionally, at the same time white light was generated as a result of stimulated Raman scattering and multiphoton luminescence induced by higher-order effects such as three-photon luminescence enhanced by cascaded third-harmonic generation. The annealed crystal offers SHG intensities approximately four times larger than the as grown one; optimized growth and annealing conditions may lead to much higher SHG intensities. PMID:28338074

Self-Phase-Matched Second-Harmonic and White-Light Generation in a Biaxial Zinc Tungstate Single Crystal

NASA Astrophysics Data System (ADS)

Osewski, Pawel; Belardini, Alessandro; Petronijevic, Emilija; Centini, Marco; Leahu, Grigore; Diduszko, Ryszard; Pawlak, Dorota A.; Sibilia, Concita

2017-03-01

Second-order nonlinear optical materials are used to generate new frequencies by exploiting second-harmonic generation (SHG), a phenomenon where a nonlinear material generates light at double the optical frequency of the input beam. Maximum SHG is achieved when the pump and the generated waves are in phase, for example through birefringence in uniaxial crystals. However, applying these materials usually requires a complicated cutting procedure to yield a crystal with a particular orientation. Here we demonstrate the first example of phase matching under the normal incidence of SHG in a biaxial monoclinic single crystal of zinc tungstate. The crystal was grown by the micro-pulling-down method with the (102) plane perpendicular to the growth direction. Additionally, at the same time white light was generated as a result of stimulated Raman scattering and multiphoton luminescence induced by higher-order effects such as three-photon luminescence enhanced by cascaded third-harmonic generation. The annealed crystal offers SHG intensities approximately four times larger than the as grown one; optimized growth and annealing conditions may lead to much higher SHG intensities.

Ionospheric modification at twice the electron cyclotron frequency.

PubMed

Djuth, F T; Pedersen, T R; Gerken, E A; Bernhardt, P A; Selcher, C A; Bristow, W A; Kosch, M J

2005-04-01

In 2004, a new transmission band was added to the HAARP high-frequency ionospheric modification facility that encompasses the second electron cyclotron harmonic at altitudes between approximately 220 and 330 km. Initial observations indicate that greatly enhanced airglow occurs whenever the transmission frequency approximately matches the second electron cyclotron harmonic at the height of the upper hybrid resonance. This is the reverse of what happens at higher electron cyclotron harmonics. The measured optical emissions confirm the presence of accelerated electrons in the plasma.

DC-magnetic field vector measurement

NASA Technical Reports Server (NTRS)

Schmidt, R.

1981-01-01

A magnetometer experiment was designed to determine the local magnetic field by measuring the total of the Earth's magnetic field and that of an unknown spacecraft. The measured field vector components are available to all onboard experiments via the Spacelab command and data management system. The experiment consists of two parts, an electronic box and the magnetic field sensor. The sensor includes three independent measuring flux-gate magnetometers, each measuring one component. The physical background is the nonlinearity of the B-H curve of a ferrite material. Two coils wound around a ferrite rod are necessary. One of them, a tank coil, pumps the ferrite rod at approximately 20 kilohertz. As a consequence of the nonlinearity, many harmonics can be produced. The second coil (i.e., the detection coil) resonates to the first harmonic. If an unknown dc or low-frequency magnetic field exists, the amplitude of the first harmonic is a measure for the unknown magnetic field. The voltages detected by the sensors are to be digitized and transferred to the command and data management system.

Observation of dynamic interactions between fundamental and second-harmonic modes in a high-power sub-terahertz gyrotron operating in regimes of soft and hard self-excitation.

PubMed

Saito, Teruo; Tatematsu, Yoshinori; Yamaguchi, Yuusuke; Ikeuchi, Shinji; Ogasawara, Shinya; Yamada, Naoki; Ikeda, Ryosuke; Ogawa, Isamu; Idehara, Toshitaka

2012-10-12

Dynamic mode interaction between fundamental and second-harmonic modes has been observed in high-power sub-terahertz gyrotrons [T. Notake et al., Phys. Rev. Lett. 103, 225002 (2009); T. Saito et al. Phys. Plasmas 19, 063106 (2012)]. Interaction takes place between a parasitic fundamental or first-harmonic (FH) mode and an operating second-harmonic (SH) mode, as well as among SH modes. In particular, nonlinear excitation of the parasitic FH mode in the hard self-excitation regime with assistance of a SH mode in the soft self-excitation regime was clearly observed. Moreover, both cases of stable two-mode oscillation and oscillation of the FH mode only were observed. These observations and theoretical analyses of the dynamic behavior of the mode interaction verify the nonlinear hard self-excitation of the FH mode.

Suppression and nonlinear excitation of parasitic modes in second harmonic gyrotrons operating in a very high order mode

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

Nusinovich, Gregory S.; Pu, Ruifeng; Granatstein, Victor L.

2015-07-06

In recent years, there was an active development of high-power, sub-terahertz (sub-THz) gyrotrons for numerous applications. For example, a 0.67 THz gyrotron delivering more than 200 kW with about 20% efficiency was developed. This record high efficiency was achieved because the gyrotron operated in a high-order TE{sub 31,8}-mode with the power of ohmic losses less than 10% of the power of outgoing radiation. That gyrotron operated at the fundamental cyclotron resonance, and a high magnetic field of about 27 T was created by a pulse solenoid. For numerous applications, it is beneficial to use gyrotrons at cyclotron harmonics which can operate inmore » available cryomagnets with fields not exceeding 15 T. However, typically, the gyrotron operation at harmonics faces severe competition from parasitic modes at the fundamental resonance. In the present paper, we consider a similar 0.67 THz gyrotron designed for operation in the same TE{sub 31,8}-mode, but at the second harmonic. We focus on two nonlinear effects typical for interaction between the fundamental and second harmonic modes, viz., the mode suppression and the nonlinear excitation of the mode at the fundamental harmonic by the second harmonic oscillations. Our study includes both the analytical theory and numerical simulations performed with the self-consistent code MAGY. The simulations show that stable second harmonic operation in the TE{sub 31,8} mode is possible with only modest sacrifice of efficiency and power.« less

Impact of the phase-mismatch in the SHG crystal and consequential self-action of the fundamental wave by cascaded second-order effects on the THG efficiency of a Q-switched 1342 nm Nd:YVO₄ laser.

PubMed

Koch, Peter; Bartschke, Juergen; L'huillier, Johannes A

2015-05-18

We report on the influence of self-focusing and self-defocusing in the phase-mismatched frequency doubling crystal on the third harmonic generation (THG) efficiency in a two crystal frequency tripling scheme. By detuning the temperature of the doubling crystal, the impact of a phase-mismatch in second harmonic generation (SHG) on the subsequent sum frequency mixing process was investigated. It was found that adjusting the temperature not only affected the power ratio of the second harmonic to the fundamental but also the beam diameter of the fundamental beam in the THG crystal, which was caused by self-focusing and self-defocusing of the fundamental beam, respectively. This self-action was induced by a cascaded χ(2) : χ(2) process in the phase-mismatched SHG crystal. Self-defocusing was observable for positive detuning and self-focusing for negative detuning of the phase-matching temperature. Hence, the THG efficiency was not symmetric with respect to the point of optimum phase-matching. Optimum THG was obtained for positive detuning and the resulting self-defocusing in combination with the focusing lens in front of the THG stage was also beneficial for the beam quality of the third harmonic.

Quantitative verification of ab initio self-consistent laser theory.

PubMed

Ge, Li; Tandy, Robert J; Stone, A D; Türeci, Hakan E

2008-10-13

We generalize and test the recent "ab initio" self-consistent (AISC) time-independent semiclassical laser theory. This self-consistent formalism generates all the stationary lasing properties in the multimode regime (frequencies, thresholds, internal and external fields, output power and emission pattern) from simple inputs: the dielectric function of the passive cavity, the atomic transition frequency, and the transverse relaxation time of the lasing transition.We find that the theory gives excellent quantitative agreement with full time-dependent simulations of the Maxwell-Bloch equations after it has been generalized to drop the slowly-varying envelope approximation. The theory is infinite order in the non-linear hole-burning interaction; the widely used third order approximation is shown to fail badly.

Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations

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

Singh, P.P. Gonis, A.; de Fontaine, D.

1991-12-03

We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximations (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential CPA, and combines the accuracy of the KKR-CPA method with the flexibility of treating complex crystal structures. The accuracy of this approach has been tested by comparing the self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys with experimental results and previous SCF-KKR-CPA calculations.

Regions of tunneling dynamics for few bosons in an optical lattice subjected to a quench of the imposed harmonic trap

NASA Astrophysics Data System (ADS)

Mistakidis, Simeon; Koutentakis, Georgios; Schmelcher, Peter; Theory Group of Fundamental Processes in Quantum Physics Team

2016-05-01

Recent experimental advances have introduced an interplay in the trapping length scales of the lattice and the harmonic confinement. This fact motivates the investigation to prepare atomic gases at certain quantum states by utilizing a composite atomic trap consisting of a lattice potential that is embedded inside an overlying harmonic trap. In the present work, we examine how frequency modulations of the overlying harmonic trap stimulate the dynamics of an 1D few-boson gas. The gas is initially prepared at a highly confined state, and the subsequent dynamics induced by a quench of the harmonic trap frequency to a lower value is examined. It is shown that a non-interacting gas always diffuses to the outer sites. In contrast the response of the interacting system is more involved and is dominated by a resonance, which is induced by the bifurcation of the low-lying eigenstates. Our study reveals that the position of the resonance depends both on the atom number and the interaction coupling, manifesting its many body nature. The corresponding mean field treatment as well as the single-band approximation have been found to be inadequate for the description of the tunneling dynamics in the interacting case. Deutsche Forschungsgemeinschaft, SFB 925 ``Light induced dynamics and control of correlated quantum systems''.

Self-accelerating parabolic beams in quadratic nonlinear media

NASA Astrophysics Data System (ADS)

Dolev, Ido; Libster, Ana; Arie, Ady

2012-09-01

We present experimental observation of self-accelerating parabolic beams in quadratic nonlinear media. We show that the intensity peaks of the first and second harmonics are asynchronous with respect to one another in the two transverse coordinates. In addition, the two coupled harmonics have the same acceleration within and after the nonlinear medium. We also study the evolution of second harmonic accelerating beams inside the quadratic media and their correlation with theoretical beams.

Harmonic-phase path-integral approximation of thermal quantum correlation functions

NASA Astrophysics Data System (ADS)

Robertson, Christopher; Habershon, Scott

2018-03-01

We present an approximation to the thermal symmetric form of the quantum time-correlation function in the standard position path-integral representation. By transforming to a sum-and-difference position representation and then Taylor-expanding the potential energy surface of the system to second order, the resulting expression provides a harmonic weighting function that approximately recovers the contribution of the phase to the time-correlation function. This method is readily implemented in a Monte Carlo sampling scheme and provides exact results for harmonic potentials (for both linear and non-linear operators) and near-quantitative results for anharmonic systems for low temperatures and times that are likely to be relevant to condensed phase experiments. This article focuses on one-dimensional examples to provide insights into convergence and sampling properties, and we also discuss how this approximation method may be extended to many-dimensional systems.

Second harmonic generation by self-focusing of intense hollow Gaussian laser beam in collisionless plasma

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

Purohit, Gunjan, E-mail: gunjan75@gmail.com; Rawat, Priyanka; Gauniyal, Rakhi

2016-01-15

The effect of self focused hollow Gaussian laser beam (HGLB) (carrying null intensity in center) on the excitation of electron plasma wave (EPW) and second harmonic generation (SHG) has been investigated in collisionless plasma, where relativistic-ponderomotive and only relativistic nonlinearities are operative. The relativistic change of electron mass and the modification of the background electron density due to ponderomotive nonlinearity lead to self-focusing of HGLB in plasma. Paraxial ray theory has been used to derive coupled equations for the self focusing of HGLB in plasma, generation of EPW, and second harmonic. These coupled equations are solved analytically and numerically tomore » study the laser intensity in the plasma, electric field associated with the excited EPW, and the power of SHG. Second harmonic emission is generated due to nonlinear coupling between incident HGLB and EPW satisfying the proper phase matching conditions. The results show that the effect of including the ponderomotive nonlinearity is significant on the generation of EPW and second harmonic. The electric field associated with EPW and the power of SHG are found to be highly sensitive to the order of the hollow Gaussian beam.« less

Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

PubMed

Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

2005-09-01

We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

Lattice Dynamics Study of Phonon Instability and Thermal Properties of Type-I Clathrate K8Si46 under High Pressure

PubMed Central

Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo

2016-01-01

For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted. PMID:28773736

The Gravity field of Comet 67 P/Churyumov-Gerasimenko Expressed in Bispherical Harmonics

NASA Astrophysics Data System (ADS)

Andert, T.; Barriot, J. P.; Paetzold, M.; Sichoix, L.; Tellmann, S.; Häusler, B.

2015-12-01

On 6 August 2014, after a ten years cruise, the ESA-Rosetta spacecraft arrived at comet 67P/Churyumov-Gerasimenko. At that time the spacecraft was commanded to drift along with the comet at distances between 100 km and 50 km, the distance was then successfully lowered to 30 km in September 2014 and to 10 km in November 2014 and bound orbits could be achieved. Based on Doppler tracking data the Rosetta radio science experiment (RSI) was able to determine the mass of the nucleus and its gravity field in spherical harmonics series in order to constrain density and the internal structure of the nucleus. The shape of the comet is complex, a representation of the gravity field as belonging to one single body in either spherical or ellipsoidal harmonics series will give the shape of the body more preference than its internal structure. The observed shape of the nucleus, however, offers the opportunity to interpret it as consisting of two different bodies, namely the "head" and the "feet" sections of 67P/Churyumov-Gerasimenko, both having a nearly ellipsoidal shape. In this new approach, the bispherical harmonics expansion, the comet nucleus has been approximated by two independent lobes, each lobe represented by its own spherical harmonics expansion. As a result of the bispherical harmonics representation, it is anticipated that the gravity field will gain higher accuracy and will be less dominated by the complex shape of the comet. We have derived the analytical expressions of the gravity potential and its derivatives of a body in bispherical coordinates and applied this concept to the comet Churyumov-Gerasimenko. The paper will present the bispherical harmonics representation of the gravity field and first results derived from this new concept.

Second-harmonic generation from a thin spherical layer and No-generation conditions

NASA Astrophysics Data System (ADS)

Kapshai, V. N.; Shamyna, A. A.

2017-09-01

In the Rayleigh-Gans-Debye approximation, we solve the problem of second-harmonic generation by an elliptically polarized electromagnetic wave incident on the surface of a spherical particle that is coated by an optically nonlinear layer and is placed in a dielectric. The formulas obtained characterize the spatial distribution of the electric field of the second harmonic in the far-field zone. The most general form of the second-order dielectric susceptibility tensor is considered, which contains four independent components, with three of them being nonchiral and one, chiral. Consistency and inconsistencies between the obtained solution and formulas from works of other authors are found. We analyze the directivity patterns that characterize the spatial distribution of the generated radiation for the nonchiral layer and their dependences on the anisotropy and ellipticity coefficients of the incident wave. It is found that, with increasing radius of the nonlinear layer, the generated radiation becomes more directional. Combinations of parameters for which no radiation is generated are revealed. Based on this, we propose methods for experimental determination of the anisotropy coefficients.

Young children pause on phrase boundaries in self-paced music listening: The role of harmonic cues.

PubMed

Kragness, Haley E; Trainor, Laurel J

2018-05-01

Proper segmentation of auditory streams is essential for understanding music. Many cues, including meter, melodic contour, and harmony, influence adults' perception of musical phrase boundaries. To date, no studies have examined young children's musical grouping in a production task. We used a musical self-pacing method to investigate (1) whether dwell times index young children's musical phrase grouping and, if so, (2) whether children dwell longer on phrase boundaries defined by harmonic cues specifically. In Experiment 1, we asked 3-year-old children to self-pace through chord progressions from Bach chorales (sequences in which metrical, harmonic, and melodic contour grouping cues aligned) by pressing a computer key to present each chord in the sequence. Participants dwelled longer on chords in the 8th position, which corresponded to phrase endings. In Experiment 2, we tested 3-, 4-, and 7-year-old children's sensitivity to harmonic cues to phrase grouping when metrical regularity cues and melodic contour cues were misaligned with the harmonic phrase boundaries. In this case, 7 and 4 year olds but not 3 year olds dwelled longer on harmonic phrase boundaries, suggesting that the influence of harmonic cues on phrase boundary perception develops substantially between 3 and 4 years of age in Western children. Overall, we show that the musical dwell time method is child-friendly and can be used to investigate various aspects of young children's musical understanding, including phrase grouping and harmonic knowledge. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

DOE PAGES

Edman, Jacob P.; Romps, David M.

2015-03-18

Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmore » WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.« less

Strong-field approximation in a rotating frame: High-order harmonic emission from p states in bicircular fields

NASA Astrophysics Data System (ADS)

Pisanty, Emilio; Jiménez-Galán, Álvaro

2017-12-01

High-order harmonic generation with bicircular fields—the combination of counter-rotating circularly polarized pulses at different frequencies—results in a series of short-wavelength XUV harmonics with alternating circular polarizations, and experiments show that there is an asymmetry in the emission between the two helicities: a slight one in helium and a larger one in neon and argon, where the emission is carried out by p -shell electrons. Here we analyze this asymmetry by switching to a rotating frame in which the field is linearly polarized; this induces an effective magnetic field which lowers the ionization potential of the p + orbital that corotates with the lower-frequency driver, enhancing its harmonic emission and the overall helicity of the generated harmonics, while also introducing nontrivial effects from the transformation to a noninertial frame in complex time. In addition, this analysis directly relates the small asymmetry produced by s -shell emission to the imaginary part of the recollision velocity in the standard strong-field-approximation formalism.

Power coupling mode transitions induced by tailored voltage waveforms in capacitive oxygen discharges

NASA Astrophysics Data System (ADS)

Derzsi, Aranka; Bruneau, Bastien; Gibson, Andrew Robert; Johnson, Erik; O'Connell, Deborah; Gans, Timo; Booth, Jean-Paul; Donkó, Zoltán

2017-03-01

Low-pressure capacitively coupled radio frequency discharges operated in O2 and driven by tailored voltage waveforms are investigated experimentally and by means of kinetic simulations. Pulse-type (peaks/valleys) and sawtooth-type voltage waveforms that consist of up to four consecutive harmonics of the fundamental frequency are used to study the amplitude asymmetry effect as well as the slope asymmetry effect at different fundamental frequencies (5, 10, and 15 MHz) and at different pressures (50-700 mTorr). Values of the DC self-bias determined experimentally and spatio-temporal excitation rates derived from phase resolved optical emission spectroscopy measurements are compared with particle-in-cell/Monte Carlo collisions simulations. The spatio-temporal distributions of the excitation rate obtained from experiments are well reproduced by the simulations. Transitions of the discharge electron heating mode from the drift-ambipolar mode to the α-mode are induced by changing the number of consecutive harmonics included in the driving voltage waveform or by changing the gas pressure. Changing the number of harmonics in the waveform has a strong effect on the electronegativity of the discharge, on the generation of the DC self-bias and on the control of ion properties at the electrodes, both for pulse-type, as well as sawtooth-type driving voltage waveforms The effect of the surface quenching rate of oxygen singlet delta metastable molecules on the spatio-temporal excitation patterns is also investigated.

Simulation of free-electron lasers seeded with broadband radiation

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

Bajlekov, Svetoslav; Fawley, William; Schroeder, Carl

2011-03-10

The longitudinal coherence of free-electron laser (FEL) radiation can be enhanced by seeding the FEL with high harmonics of an optical laser pulse. The radiation produced by high-harmonic generation (HHG), however, has a fast-varying temporal profile that can violate the slowly varying envelope approximation and limited frequency window that is employed in conventional free-electron laser simulation codes. Here we investigate the implications of violating this approximation on the accuracy of simulations. On the basis of both analytical considerations and 1D numerical studies, it is concluded that, for most realistic scenarios, conventional FEL codes are capable of accurately simulating the FELmore » process even when the seed radiation violates the slowly varying envelope approximation. We additionally discuss the significance of filtering the harmonic content of broadband HHG seeds.« less

Self-consistent Simulations and Analysis of the Coupled-Bunch Instability for Arbitrary Multi-Bunch Configurations

DOE PAGES

Bassi, Gabriele; Blednykh, Alexei; Smalyuk, Victor

2016-02-24

A novel algorithm for self-consistent simulations of long-range wakefield effects has been developed and applied to the study of both longitudinal and transverse coupled-bunch instabilities at NSLS-II. The algorithm is implemented in the new parallel tracking code space (self-consistent parallel algorithm for collective effects) discussed in the paper. The code is applicable for accurate beam dynamics simulations in cases where both bunch-to-bunch and intrabunch motions need to be taken into account, such as chromatic head-tail effects on the coupled-bunch instability of a beam with a nonuniform filling pattern, or multibunch and single-bunch effects of a passive higher-harmonic cavity. The numericalmore » simulations have been compared with analytical studies. For a beam with an arbitrary filling pattern, intensity-dependent complex frequency shifts have been derived starting from a system of coupled Vlasov equations. The analytical formulas and numerical simulations confirm that the analysis is reduced to the formulation of an eigenvalue problem based on the known formulas of the complex frequency shifts for the uniform filling pattern case.« less

Novel harmonic regularization approach for variable selection in Cox's proportional hazards model.

PubMed

Chu, Ge-Jin; Liang, Yong; Wang, Jia-Xuan

2014-01-01

Variable selection is an important issue in regression and a number of variable selection methods have been proposed involving nonconvex penalty functions. In this paper, we investigate a novel harmonic regularization method, which can approximate nonconvex Lq  (1/2 < q < 1) regularizations, to select key risk factors in the Cox's proportional hazards model using microarray gene expression data. The harmonic regularization method can be efficiently solved using our proposed direct path seeking approach, which can produce solutions that closely approximate those for the convex loss function and the nonconvex regularization. Simulation results based on the artificial datasets and four real microarray gene expression datasets, such as real diffuse large B-cell lymphoma (DCBCL), the lung cancer, and the AML datasets, show that the harmonic regularization method can be more accurate for variable selection than existing Lasso series methods.

Fresh Slice Self-Seeding and Fresh Slice Harmonic Lasing at LCLS

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

Amann, J.W.

We present results from the successful demonstration of fresh slice self-seeding at the Linac Coherent Light Source (LCLS).* The performance is compared with SASE and regular self-seeding at photon energy of 5.5 keV, resulting in a relative average brightness increase of a factor of 12 and a factor of 2 respectively. Following this proof-of-principle we discuss the forthcoming plans to use the same technique** for fresh slice harmonic lasing in an upcoming experiment. The demonstration of fresh slice harmonic lasing provides an attractive solution for future XFELs aiming to achieve high efficiency, high brightness X-ray pulses at high photon energiesmore » (>12 keV).***« less

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

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

Säkkinen, Niko; Peng, Yang; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem

2015-12-21

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximationsmore » published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.« less

Towards a fully self-consistent inversion combining historical and paleomagnetic data for geomagnetic field reconstructions

NASA Astrophysics Data System (ADS)

Arneitz, P.; Leonhardt, R.; Fabian, K.; Egli, R.

2017-12-01

Historical and paleomagnetic data are the two main sources of information about the long-term geomagnetic field evolution. Historical observations extend to the late Middle Ages, and prior to the 19th century, they consisted mainly of pure declination measurements from navigation and orientation logs. Field reconstructions going back further in time rely solely on magnetization acquired by rocks, sediments, and archaeological artefacts. The combined dataset is characterized by a strongly inhomogeneous spatio-temporal distribution and highly variable data reliability and quality. Therefore, an adequate weighting of the data that correctly accounts for data density, type, and realistic error estimates represents the major challenge for an inversion approach. Until now, there has not been a fully self-consistent geomagnetic model that correctly recovers the variation of the geomagnetic dipole together with the higher-order spherical harmonics. Here we present a new geomagnetic field model for the last 4 kyrs based on historical, archeomagnetic and volcanic records. The iterative Bayesian inversion approach targets the implementation of reliable error treatment, which allows different record types to be combined in a fully self-consistent way. Modelling results will be presented along with a thorough analysis of model limitations, validity and sensitivity.

Self-consistency in the phonon space of the particle-phonon coupling model

NASA Astrophysics Data System (ADS)

Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

2018-04-01

In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

Accuracy of the Generalized Self-Consistent Method in Modelling the Elastic Behaviour of Periodic Composites

NASA Technical Reports Server (NTRS)

Walker, Kevin P.; Freed, Alan D.; Jordan, Eric H.

1993-01-01

Local stress and strain fields in the unit cell of an infinite, two-dimensional, periodic fibrous lattice have been determined by an integral equation approach. The effect of the fibres is assimilated to an infinite two-dimensional array of fictitious body forces in the matrix constituent phase of the unit cell. By subtracting a volume averaged strain polarization term from the integral equation we effectively embed a finite number of unit cells in a homogenized medium in which the overall stress and strain correspond to the volume averaged stress and strain of the constrained unit cell. This paper demonstrates that the zeroth term in the governing integral equation expansion, which embeds one unit cell in the homogenized medium, corresponds to the generalized self-consistent approximation. By comparing the zeroth term approximation with higher order approximations to the integral equation summation, both the accuracy of the generalized self-consistent composite model and the rate of convergence of the integral summation can be assessed. Two example composites are studied. For a tungsten/copper elastic fibrous composite the generalized self-consistent model is shown to provide accurate, effective, elastic moduli and local field representations. The local elastic transverse stress field within the representative volume element of the generalized self-consistent method is shown to be in error by much larger amounts for a composite with periodically distributed voids, but homogenization leads to a cancelling of errors, and the effective transverse Young's modulus of the voided composite is shown to be in error by only 23% at a void volume fraction of 75%.

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

Zegadlo, Krzysztof B., E-mail: zegadlo@if.pw.edu.pl; Karpierz, Miroslaw A.; Wasak, Tomasz

We report results of the analysis for families of one-dimensional (1D) trapped solitons, created by competing self-focusing (SF) quintic and self-defocusing (SDF) cubic nonlinear terms. Two trapping potentials are considered, the harmonic-oscillator (HO) and delta-functional ones. The models apply to optical solitons in colloidal waveguides and other photonic media, and to matter-wave solitons in Bose-Einstein condensates loaded into a quasi-1D trap. For the HO potential, the results are obtained in an approximate form, using the variational and Thomas-Fermi approximations, and in a full numerical form, including the ground state and the first antisymmetric excited one. For the delta-functional attractive potential,more » the results are produced in a fully analytical form, and verified by means of numerical methods. Both exponentially localized solitons and weakly localized trapped modes are found for the delta-functional potential. The most essential conclusions concern the applicability of competing Vakhitov-Kolokolov (VK) and anti-VK criteria to the identification of the stability of solitons created under the action of the competing SF and SDF terms.« less

Stabilization of solitons under competing nonlinearities by external potentials

NASA Astrophysics Data System (ADS)

Zegadlo, Krzysztof B.; Wasak, Tomasz; Malomed, Boris A.; Karpierz, Miroslaw A.; Trippenbach, Marek

2014-12-01

We report results of the analysis for families of one-dimensional (1D) trapped solitons, created by competing self-focusing (SF) quintic and self-defocusing (SDF) cubic nonlinear terms. Two trapping potentials are considered, the harmonic-oscillator (HO) and delta-functional ones. The models apply to optical solitons in colloidal waveguides and other photonic media, and to matter-wave solitons in Bose-Einstein condensates loaded into a quasi-1D trap. For the HO potential, the results are obtained in an approximate form, using the variational and Thomas-Fermi approximations, and in a full numerical form, including the ground state and the first antisymmetric excited one. For the delta-functional attractive potential, the results are produced in a fully analytical form, and verified by means of numerical methods. Both exponentially localized solitons and weakly localized trapped modes are found for the delta-functional potential. The most essential conclusions concern the applicability of competing Vakhitov-Kolokolov (VK) and anti-VK criteria to the identification of the stability of solitons created under the action of the competing SF and SDF terms.

Lattice dynamics of solid N2 with an ab initio intermolecular potential

NASA Astrophysics Data System (ADS)

Luty, T.; van der Avoird, A.; Berns, R. M.

1980-11-01

We have performed harmonic and self-consistent phonon lattice dynamics calculations for α and γ N2 crystals using an intermolecular potential from ab initio calculations. This potential contains electrostatic (multipole) interactions, up to all R-9 terms inclusive, anisotropic dispersion interactions up to all R-10 terms inclusive, and anisotropic overlap interactions caused by charge penetration and exchange between the molecules. The lattice constants, cohesion energy, the frequencies of the translational phonon modes and the Grüneisen parameters for the librational modes are in good agreement with experimental values, confirming the quality of the potential. The frequencies of the librational modes and those of the mixed modes are less well reproduced, especially at temperatures near the α-β phase transition. Probably, the self-consistent phonon method used does not fully account for the anharmonicity in the librations.

Higher-order harmonics of limited diffraction Bessel beams

PubMed

Ding; Lu

2000-03-01

We investigate theoretically the nonlinear propagation of the limited diffraction Bessel beam in nonlinear media, under the successive approximation of the KZK equation. The result shows that the nth-order harmonic of the Bessel beam, like its fundamental component, is radially limited diffracting, and that the main beamwidth of the nth-order harmonic is exactly 1/n times that of the fundamental.

Trions in bulk and monolayer materials: Faddeev equations and hyperspherical harmonics.

PubMed

Filikhin, I; Kezerashvili, R Ya; Tsiklauri, Sh M; Vlahovic, B

2018-03-23

The negatively T - and positively T + charged trions in bulk and monolayer semiconductors are studied in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing the Faddeev equation with the Coulomb potential in 3D configuration space. Results of calculations of the binding energies for T - are consistent with previous computational studies, while the T + is unbound for all considered cases. The binding energies of trions in monolayer semiconductors are calculated using the method of hyperspherical harmonics by employing the Keldysh potential. It is shown that 2D T - and T + trions are bound and the binding energy of the positive trion is always greater than for the negative trion due to the heavier effective mass of holes. Our calculations demonstrate that screening effects play an important role in the formation of bound states of trions in 2D semiconductors.

Boundary enhanced effects on the existence of quadratic solitons

NASA Astrophysics Data System (ADS)

Chen, Manna; Zhang, Ting; Li, Wenjie; Lu, Daquan; Guo, Qi; Hu, Wei

2018-05-01

We investigate, both analytically and numerically, the boundary enhanced effects exerted on the quadratic solitons consisting of fundamental waves and oscillatory second harmonics in the presence of boundary conditions. The nonlocal analogy predicts that the soliton for fundamental wave is supported by the balance between equivalent nonlinear confinement and diffraction (or dispersion). Under Snyder and Mitchell's strongly nonlocal approximation, we obtain the analytical soliton solutions both with and without the boundary conditions to show the impact of boundary conditions. We can distinguish explicitly the nonlinear confinement between the second harmonic mutual interaction and the enhanced effects caused by remote boundaries. Those boundary enhanced effects on the existence of solitons can be positive or negative, which depend on both sample size and nonlocal parameter. The piecewise existence regime of solitons can be explained analytically. The analytical soliton solutions are verified by the numerical ones and the discrepancy between them is also discussed.

Trions in bulk and monolayer materials: Faddeev equations and hyperspherical harmonics

NASA Astrophysics Data System (ADS)

Filikhin, I.; Kezerashvili, R. Ya; Tsiklauri, Sh M.; Vlahovic, B.

2018-03-01

The negatively T - and positively T + charged trions in bulk and monolayer semiconductors are studied in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing the Faddeev equation with the Coulomb potential in 3D configuration space. Results of calculations of the binding energies for T - are consistent with previous computational studies, while the T + is unbound for all considered cases. The binding energies of trions in monolayer semiconductors are calculated using the method of hyperspherical harmonics by employing the Keldysh potential. It is shown that 2D T - and T + trions are bound and the binding energy of the positive trion is always greater than for the negative trion due to the heavier effective mass of holes. Our calculations demonstrate that screening effects play an important role in the formation of bound states of trions in 2D semiconductors.

Novel Harmonic Regularization Approach for Variable Selection in Cox's Proportional Hazards Model

PubMed Central

Chu, Ge-Jin; Liang, Yong; Wang, Jia-Xuan

2014-01-01

Variable selection is an important issue in regression and a number of variable selection methods have been proposed involving nonconvex penalty functions. In this paper, we investigate a novel harmonic regularization method, which can approximate nonconvex Lq  (1/2 < q < 1) regularizations, to select key risk factors in the Cox's proportional hazards model using microarray gene expression data. The harmonic regularization method can be efficiently solved using our proposed direct path seeking approach, which can produce solutions that closely approximate those for the convex loss function and the nonconvex regularization. Simulation results based on the artificial datasets and four real microarray gene expression datasets, such as real diffuse large B-cell lymphoma (DCBCL), the lung cancer, and the AML datasets, show that the harmonic regularization method can be more accurate for variable selection than existing Lasso series methods. PMID:25506389

High-efficiency S-band harmonic tuning GaN amplifier

NASA Astrophysics Data System (ADS)

Cao, Meng-Yi; Zhang, Kai; Chen, Yong-He; Zhang, Jin-Cheng; Ma, Xiao-Hua; Hao, Yue

2014-03-01

In this paper, we present a high-efficiency S-band gallium nitride (GaN) power amplifier (PA). This amplifier is fabricated based on a self-developed GaN high-electron-mobility transistor (HEMT) with 10 mm gate width on SiC substrate. Harmonic manipulation circuits are presented in the amplifier. The matching networks consist of microstrip lines and discrete components. Open-circuited stub lines in both input and output are used to tune the 2nd harmonic wave and match the GaN HEMT to the highest efficiency condition. The developed amplifier delivers an output power of 48.5 dBm (~70 W) with a power-added efficiency (PAE) of 72.2% at 2 GHz in pulse condition. When operating at 1.8-2.2 GHz (20% relative bandwidth), the amplifier provides an output power higher than 48 dBm (~ 65 W), with a PAE over 70% and a power gain above 15 dB. When operating in continuous-wave (CW) operating conditions, the amplifier gives an output power over 46 dBm (40 W) with PAE beyond 60% over the whole operation frequency range.

Relativistic equation of state at subnuclear densities in the Thomas-Fermi approximation

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

Zhang, Z. W.; Shen, H., E-mail: shennankai@gmail.com

We study the non-uniform nuclear matter using the self-consistent Thomas-Fermi approximation with a relativistic mean-field model. The non-uniform matter is assumed to be composed of a lattice of heavy nuclei surrounded by dripped nucleons. At each temperature T, proton fraction Y{sub p} , and baryon mass density ρ {sub B}, we determine the thermodynamically favored state by minimizing the free energy with respect to the radius of the Wigner-Seitz cell, while the nucleon distribution in the cell can be determined self-consistently in the Thomas-Fermi approximation. A detailed comparison is made between the present results and previous calculations in the Thomas-Fermimore » approximation with a parameterized nucleon distribution that has been adopted in the widely used Shen equation of state.« less

Self-starting harmonic frequency comb generation in a quantum cascade laser

NASA Astrophysics Data System (ADS)

Kazakov, Dmitry; Piccardo, Marco; Wang, Yongrui; Chevalier, Paul; Mansuripur, Tobias S.; Xie, Feng; Zah, Chung-en; Lascola, Kevin; Belyanin, Alexey; Capasso, Federico

2017-12-01

Optical frequency combs1,2 establish a rigid phase-coherent link between microwave and optical domains and are emerging as high-precision tools in an increasing number of applications3. Frequency combs with large intermodal spacing are employed in the field of microwave photonics for radiofrequency arbitrary waveform synthesis4,5 and for the generation of terahertz tones of high spectral purity in future wireless communication networks6,7. Here, we demonstrate self-starting harmonic frequency comb generation with a terahertz repetition rate in a quantum cascade laser. The large intermodal spacing caused by the suppression of tens of adjacent cavity modes originates from a parametric contribution to the gain due to temporal modulations of population inversion in the laser8,9. Using multiheterodyne self-detection, the mode spacing of the harmonic comb is shown to be uniform to within 5 × 10-12 parts of the central frequency. This new harmonic comb state extends the range of applications of quantum cascade laser frequency combs10-13.

Ultra-broadband ptychography with self-consistent coherence estimation from a high harmonic source

NASA Astrophysics Data System (ADS)

Odstrčil, M.; Baksh, P.; Kim, H.; Boden, S. A.; Brocklesby, W. S.; Frey, J. G.

2015-09-01

With the aim of improving imaging using table-top extreme ultraviolet sources, we demonstrate coherent diffraction imaging (CDI) with relative bandwidth of 20%. The coherence properties of the illumination probe are identified using the same imaging setup. The presented methods allows for the use of fewer monochromating optics, obtaining higher flux at the sample and thus reach higher resolution or shorter exposure time. This is important in the case of ptychography when a large number of diffraction patterns need to be collected. Our microscopy setup was tested on a reconstruction of an extended sample to show the quality of the reconstruction. We show that high harmonic generation based EUV tabletop microscope can provide reconstruction of samples with a large field of view and high resolution without additional prior knowledge about the sample or illumination.

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

DOE PAGES

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

2017-09-08

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less

Kerr-like behaviour of second harmonic generation in the far-off resonant regime

NASA Astrophysics Data System (ADS)

Peřinová, Vlasta; Lukš, Antonín; Křepelka, Jaromír; Leoński, Wiesław; Peřina, Jan

2018-05-01

We separate the Kerr-like behaviour of the second-harmonic generation in the far-off resonant regime from the oscillations caused by the time-dependence of the interaction energy. To this purpose, we consider the approximation obtained from the exact dynamics by the method of small rotations. The Floquet-type decomposition of the approximate dynamics comprises the Kerr-like dynamics and oscillations of the same order of magnitude as those assumed for the exact dynamics of the second-harmonic generation. We have found that a superposition of two states of concentrated quantum phase arises in the fundamental mode in the second-harmonic generation in the far-off resonant limit at a later time than a superposition of two coherent states in the corresponding Kerr medium and the difference is larger for higher initial coherent amplitudes. The quantum phase fluctuation is higher for the same initial coherent amplitudes in the fundamental mode in the second-harmonic generation in the far-off resonant limit than in the corresponding Kerr medium and the difference is larger for higher initial coherent amplitudes.

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

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

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-06

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

Neutron spectroscopy of γ manganese hydride

NASA Astrophysics Data System (ADS)

Antonov, V. E.; Cornell, K.; Dorner, B.; Fedotov, V. K.; Grosse, G.; Kolesnikov, A. I.; Wagner, F. E.; Wipf, H.

2000-02-01

The vibrational spectrum of fcc γ-MnH 0.41 synthesized under high pressure of gaseous hydrogen was studied by inelastic neutron scattering at 2 K in the range of energy transfers from 25 to 400 meV. The fundamental band of optical hydrogen vibrations consists of a peak at 111 meV with a broad shoulder towards higher energies, which extends up to about 140 meV. At higher energy transfers, the spectrum originates from multiphonon neutron scattering and exhibits approximately harmonic behaviour. The results are compared with the available data for other metal hydrides.

Wigner distribution functions for complex dynamical systems: the emergence of the Wigner-Boltzmann equation.

PubMed

Sels, Dries; Brosens, Fons

2013-10-01

The equation of motion for the reduced Wigner function of a system coupled to an external quantum system is presented for the specific case when the external quantum system can be modeled as a set of harmonic oscillators. The result is derived from the Wigner function formulation of the Feynman-Vernon influence functional theory. It is shown how the true self-energy for the equation of motion is connected with the influence functional for the path integral. Explicit expressions are derived in terms of the bare Wigner propagator. Finally, we show under which approximations the resulting equation of motion reduces to the Wigner-Boltzmann equation.

Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

NASA Astrophysics Data System (ADS)

Stefanucci, G.; Pavlyukh, Y.; Uimonen, A.-M.; van Leeuwen, R.

2014-09-01

We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a straightforward inclusion of vertex diagrams beyond the GW approximation. Our approach consists of a two-step procedure: We first express the approximate many-body self-energy as a product of half-diagrams and then identify the minimal number of half-diagrams to add in order to form a perfect square. The resulting self-energy is an unconventional sum of self-energy diagrams in which the internal lines of half a diagram are time-ordered Green's functions, whereas those of the other half are anti-time-ordered Green's functions, and the lines joining the two halves are either lesser or greater Green's functions. The theory is developed using noninteracting Green's functions and subsequently extended to self-consistent Green's functions. Issues related to the conserving properties of diagrammatic approximations with positive spectral functions are also addressed. As a major application of the formalism we derive the minimal set of additional diagrams to make positive the spectral function of the GW approximation with lowest-order vertex corrections and screened interactions. The method is then applied to vertex corrections in the three-dimensional homogeneous electron gas by using a combination of analytical frequency integrations and numerical Monte Carlo momentum integrations to evaluate the diagrams.

Fireball as the result of self-organization of an ensemble of diamagnetic electron-ion nanoparticles in molecular gas

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

Lopasov, V. P., E-mail: lopas@iao.ru

The conditions for dissipative self-organization of a fireball (FB) is a molecular gas by means of a regular correction of an elastic collision of water and nitrogen molecules by the field of a coherent bi-harmonic light wave (BLW) are presented. The BWL field is generated due to conversion of energy of a linear lightning discharge into light energy. A FB consists of two components: an ensemble of optically active diamagnetic electron-ion nanoparticles and a standing wave of elliptical polarization (SWEP). It is shown that the FB lifetime depends on the energies accumulated by nanoparticles and the SWEP field and onmore » the stability of self-oscillations of the energy between nanoparticles and SWEP.« less

Harmonization of initial estimates of shale gas life cycle greenhouse gas emissions for electric power generation.

PubMed

Heath, Garvin A; O'Donoughue, Patrick; Arent, Douglas J; Bazilian, Morgan

2014-08-05

Recent technological advances in the recovery of unconventional natural gas, particularly shale gas, have served to dramatically increase domestic production and reserve estimates for the United States and internationally. This trend has led to lowered prices and increased scrutiny on production practices. Questions have been raised as to how greenhouse gas (GHG) emissions from the life cycle of shale gas production and use compares with that of conventionally produced natural gas or other fuel sources such as coal. Recent literature has come to different conclusions on this point, largely due to differing assumptions, comparison baselines, and system boundaries. Through a meta-analytical procedure we call harmonization, we develop robust, analytically consistent, and updated comparisons of estimates of life cycle GHG emissions for electricity produced from shale gas, conventionally produced natural gas, and coal. On a per-unit electrical output basis, harmonization reveals that median estimates of GHG emissions from shale gas-generated electricity are similar to those for conventional natural gas, with both approximately half that of the central tendency of coal. Sensitivity analysis on the harmonized estimates indicates that assumptions regarding liquids unloading and estimated ultimate recovery (EUR) of wells have the greatest influence on life cycle GHG emissions, whereby shale gas life cycle GHG emissions could approach the range of best-performing coal-fired generation under certain scenarios. Despite clarification of published estimates through harmonization, these initial assessments should be confirmed through methane emissions measurements at components and in the atmosphere and through better characterization of EUR and practices.

Harmonization of initial estimates of shale gas life cycle greenhouse gas emissions for electric power generation

PubMed Central

Heath, Garvin A.; O’Donoughue, Patrick; Arent, Douglas J.; Bazilian, Morgan

2014-01-01

Recent technological advances in the recovery of unconventional natural gas, particularly shale gas, have served to dramatically increase domestic production and reserve estimates for the United States and internationally. This trend has led to lowered prices and increased scrutiny on production practices. Questions have been raised as to how greenhouse gas (GHG) emissions from the life cycle of shale gas production and use compares with that of conventionally produced natural gas or other fuel sources such as coal. Recent literature has come to different conclusions on this point, largely due to differing assumptions, comparison baselines, and system boundaries. Through a meta-analytical procedure we call harmonization, we develop robust, analytically consistent, and updated comparisons of estimates of life cycle GHG emissions for electricity produced from shale gas, conventionally produced natural gas, and coal. On a per-unit electrical output basis, harmonization reveals that median estimates of GHG emissions from shale gas-generated electricity are similar to those for conventional natural gas, with both approximately half that of the central tendency of coal. Sensitivity analysis on the harmonized estimates indicates that assumptions regarding liquids unloading and estimated ultimate recovery (EUR) of wells have the greatest influence on life cycle GHG emissions, whereby shale gas life cycle GHG emissions could approach the range of best-performing coal-fired generation under certain scenarios. Despite clarification of published estimates through harmonization, these initial assessments should be confirmed through methane emissions measurements at components and in the atmosphere and through better characterization of EUR and practices. PMID:25049378

Enhanced second-harmonic generation from resonant GaAs gratings.

PubMed

de Ceglia, D; D'Aguanno, G; Mattiucci, N; Vincenti, M A; Scalora, M

2011-03-01

We theoretically study second harmonic generation in nonlinear, GaAs gratings. We find large enhancement of conversion efficiency when the pump field excites the guided mode resonances of the grating. Under these circumstances the spectrum near the pump wavelength displays sharp resonances characterized by dramatic enhancements of local fields and favorable conditions for second-harmonic generation, even in regimes of strong linear absorption at the harmonic wavelength. In particular, in a GaAs grating pumped at 1064 nm, we predict second-harmonic conversion efficiencies approximately 5 orders of magnitude larger than conversion rates achievable in either bulk or etalon structures of the same material.

A microscopic derivation of nuclear collective rotation-vibration model and its application to nuclei

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

Gulshani, P., E-mail: matlap@bell.net

We derive a microscopic version of the successful phenomenological hydrodynamic model of Bohr-Davydov-Faessler-Greiner for collective rotation-vibration motion of an axially symmetric deformed nucleus. The derivation is not limited to small oscillation amplitude. The nuclear Schrodinger equation is canonically transformed to collective co-ordinates, which is then linearized using a constrained variational method. The associated constraints are imposed on the wavefunction rather than on the particle co-ordinates. The approach yields three self-consistent, time-reversal invariant, cranking-type Schrodinger equations for the rotation-vibration and intrinsic motions, and a self-consistency equation. For harmonic oscillator mean-field potentials, these equations are solved in closed forms for excitation energy,more » cut-off angular momentum, and other nuclear properties for the ground-state rotational band in some deformed nuclei. The results are compared with measured data.« less

Expansion into lattice harmonics in cubic symmetries

NASA Astrophysics Data System (ADS)

Kontrym-Sznajd, G.

2018-05-01

On the example of a few sets of sampling directions in the Brillouin zone, this work shows how important the choice of the cubic harmonics is on the quality of approximation of some quantities by a series of such harmonics. These studies led to the following questions: (1) In the case that for a given l there are several independent harmonics, can one use in the expansion only one harmonic with a given l?; (2) How should harmonics be ordered: according to l or, after writing them in terms of (x4 + y4 + z4)n (x2y2z2)m, according to their degree q = n + m? To enable practical applications of such harmonics, they are constructed in terms of the associated Legendre polynomials up to l = 26. It is shown that electron momentum densities, reconstructed from experimental data for ErGa3 and InGa3, are described much better by harmonics ordered with q.

The method of A-harmonic approximation and optimal interior partial regularity for nonlinear elliptic systems under the controllable growth condition

NASA Astrophysics Data System (ADS)

Chen, Shuhong; Tan, Zhong

2007-11-01

In this paper, we consider the nonlinear elliptic systems under controllable growth condition. We use a new method introduced by Duzaar and Grotowski, for proving partial regularity for weak solutions, based on a generalization of the technique of harmonic approximation. We extend previous partial regularity results under the natural growth condition to the case of the controllable growth condition, and directly establishing the optimal Hölder exponent for the derivative of a weak solution.

Acoustic scattering from phononic crystals with complex geometry.

PubMed

Kulpe, Jason A; Sabra, Karim G; Leamy, Michael J

2016-05-01

This work introduces a formalism for computing external acoustic scattering from phononic crystals (PCs) with arbitrary exterior shape using a Bloch wave expansion technique coupled with the Helmholtz-Kirchhoff integral (HKI). Similar to a Kirchhoff approximation, a geometrically complex PC's surface is broken into a set of facets in which the scattering from each facet is calculated as if it was a semi-infinite plane interface in the short wavelength limit. When excited by incident radiation, these facets introduce wave modes into the interior of the PC. Incorporation of these modes in the HKI, summed over all facets, then determines the externally scattered acoustic field. In particular, for frequencies in a complete bandgap (the usual operating frequency regime of many PC-based devices and the requisite operating regime of the presented theory), no need exists to solve for internal reflections from oppositely facing edges and, thus, the total scattered field can be computed without the need to consider internal multiple scattering. Several numerical examples are provided to verify the presented approach. Both harmonic and transient results are considered for spherical and bean-shaped PCs, each containing over 100 000 inclusions. This facet formalism is validated by comparison to an existing self-consistent scattering technique.

A new phase of disordered phonons modelled by random matrices

NASA Astrophysics Data System (ADS)

Schmittner, Sebastian; Zirnbauer, Martin

2015-03-01

Starting from the clean harmonic crystal and not invoking two-level systems, we propose a model for phonons in a disordered solid. In this model the strength of mass and spring constant disorder can be increased separately. Both types of disorder are modelled by random matrices that couple the degrees of freedom locally. Treated in coherent potential approximation (CPA), the speed of sound decreases with increasing disorder until it reaches zero at finite disorder strength. There, a critical transition to a strong disorder phase occurs. In this novel phase, we find the density of states at zero energy in three dimensions to be finite, leading to a linear temperature dependence of the heat capacity, as observed experimentally for vitreous systems. For any disorder strength, our model is stable, i.e. masses and spring constants are positive, and there are no runaway dynamics. This is ensured by using appropriate probability distributions, inspired by Wishart ensembles, for the random matrices. The CPA self-consistency equations are derived in a very accessible way using planar diagrams. The talk focuses on the model and the results. The first author acknowledges financial support by the Deutsche Telekom Stiftung.

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood.

PubMed

Donnellan, M Brent; Kenny, David A; Trzesniewski, Kali H; Lucas, Richard E; Conger, Rand D

2012-12-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development.

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood

PubMed Central

Donnellan, M. Brent; Kenny, David A.; Trzesniewski, Kali H.; Lucas, Richard E.; Conger, Rand D.

2012-01-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development. PMID:23180899

Analytic approximation for random muffin-tin alloys

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

Mills, R.; Gray, L.J.; Kaplan, T.

1983-03-15

The methods introduced in a previous paper under the name of ''traveling-cluster approximation'' (TCA) are applied, in a multiple-scattering approach, to the case of a random muffin-tin substitutional alloy. This permits the iterative part of a self-consistent calculation to be carried out entirely in terms of on-the-energy-shell scattering amplitudes. Off-shell components of the mean resolvent, needed for the calculation of spectral functions, are obtained by standard methods involving single-site scattering wave functions. The single-site TCA is just the usual coherent-potential approximation, expressed in a form particularly suited for iteration. A fixed-point theorem is proved for the general t-matrix TCA, ensuringmore » convergence upon iteration to a unique self-consistent solution with the physically essential Herglotz properties.« less

Innovative FEL schemes using variable-gap undulators

NASA Astrophysics Data System (ADS)

Schneidmiller, E. A.; Yurkov, M. V.

2017-06-01

We discuss theoretical background and experimental verification of advanced schemes for X-ray FELs using variable gap undulators (harmonic lasing self-seeded FEL, reverse taper etc.) Harmonic lasing in XFELs is an opportunity to extend operating range of existing and planned X-ray FEL user facilities. Contrary to nonlinear harmonic generation, harmonic lasing can provide much more intense, stable, and narrow-band FEL beam which is easier to handle due to the suppressed fundamental. Another interesting application of harmonic lasing is Harmonic Lasing Self-Seeded (HLSS) FEL that allows to improve longitudinal coherence and spectral power of a SASE FEL. Recently this concept was successfully tested at the soft X-ray FEL user facility FLASH in the wavelength range between 4.5 nm and 15 nm. That was also the first experimental demonstration of harmonic lasing in a high-gain FEL and at a short wavelength (before it worked only in infrared FEL oscillators). Another innovative scheme that was tested at FLASH2 is the reverse tapering that can be used to produce circularly polarized radiation from a dedicated afterburner with strongly suppressed linearly polarized radiation from the main undulator. This scheme can also be used for an efficient background-free production of harmonics in an afterburner. Experiments on the frequency doubling that allowed to reach the shortest wavelength at FLASH as well as on post-saturation tapering to produce a record intencity in XUV regime are also discussed.

Generations of even-order harmonics from vibrating H2+ and T2+ in the rising and falling parts of the laser field

NASA Astrophysics Data System (ADS)

Feng, Liqiang; Kapteyn, Henry J.; Feng, April Y.

2018-04-01

The generations of the even-order harmonics from H2+ and one of its isotope T2+ have been theoretically investigated beyond the Born-Oppenheimer approximation. Normally, the high-order harmonic generation (HHG) only contains odd-order harmonics for the orbital symmetry along the direction of laser polarization. Here, we showed that due to asymmetric harmonic emission (asymmetric half-wave profile), the even-order harmonics can be generated in the rising and the falling part of the laser field. In detail, in the lower initial vibrational state, the even-order harmonics main come from the falling part of the laser field; while as the initial vibrational state increases, the identified even-order harmonics in the falling part of the laser field are decreased; while some other even-order harmonics coming from the rising part of the laser field can be produced. The interesting phenomena have been proved through studying the spatial distributions and the time profiles of the HHG.

Harmonic generation beyond the Strong-Field Approximation: the physics behind the short-wave-infrared scaling laws.

PubMed

Pérez-Hernández, J A; Roso, L; Plaja, L

2009-06-08

The physics of laser-mater interactions beyond the perturbative limit configures the field of extreme non-linear optics. Although most experiments have been done in the near infrared ( lambda

Heat-flow properties of systems with alternate masses or alternate on-site potentials.

PubMed

Pereira, Emmanuel; Santana, Leonardo M; Ávila, Ricardo

2011-07-01

We address a central issue of phononics: the search of properties or mechanisms to manage the heat flow in reliable materials. We analytically study standard and simple systems modeling the heat flow in solids, namely, the harmonic, self-consistent harmonic and also anharmonic chains of oscillators, and we show an interesting insulating effect: While in the homogeneous models the heat flow decays as the inverse of the particle mass, in the chain with alternate masses it decays as the inverse of the square of the mass difference, that is, it decays essentially as the mass ratio (between the smaller and the larger one) for a large mass difference. A similar effect holds if we alternate on-site potentials instead of particle masses. The existence of such behavior in these different systems, including anharmonic models, indicates that it is a ubiquitous phenomenon with applications in the heat flow control.

Dilute and dense axion stars

NASA Astrophysics Data System (ADS)

Visinelli, Luca; Baum, Sebastian; Redondo, Javier; Freese, Katherine; Wilczek, Frank

2018-02-01

Axion stars are hypothetical objects formed of axions, obtained as localized and coherently oscillating solutions to their classical equation of motion. Depending on the value of the field amplitude at the core |θ0 | ≡ | θ (r = 0) |, the equilibrium of the system arises from the balance of the kinetic pressure and either self-gravity or axion self-interactions. Starting from a general relativistic framework, we obtain the set of equations describing the configuration of the axion star, which we solve as a function of |θ0 |. For small |θ0 | ≲ 1, we reproduce results previously obtained in the literature, and we provide arguments for the stability of such configurations in terms of first principles. We compare qualitative analytical results with a numerical calculation. For large amplitudes |θ0 | ≳ 1, the axion field probes the full non-harmonic QCD chiral potential and the axion star enters the dense branch. Our numerical solutions show that in this latter regime the axions are relativistic, and that one should not use a single frequency approximation, as previously applied in the literature. We employ a multi-harmonic expansion to solve the relativistic equation for the axion field in the star, and demonstrate that higher modes cannot be neglected in the dense regime. We interpret the solutions in the dense regime as pseudo-breathers, and show that the life-time of such configurations is much smaller than any cosmological time scale.

Macroscopic kinematics of the Hall electric field under influence of carrier magnetic moments

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

Sakai, Masamichi, E-mail: sakai@fms.saitama-u.ac.jp

2016-06-15

The relativistic effect on electromagnetic forces yields two types of forces which depend on the velocity of the relevant particles: (i) the usual Lorentz force exerted on a moving charged particle and (ii) the apparent Lorentz force exerted on a moving magnetic moment. In sharp contrast with type (i), the type (ii) force originates due to the transverse field induced by the Hall effect (HE). This study incorporates both forces into a Drude-type equation with a fully spin-polarized condition to investigate the effects of self-consistency of the source and the resultant fields on the HE. We also examine the self-consistencymore » of the carrier kinematics and electromagnetic dynamics by simultaneously considering the Drude type equation and Maxwell equations at low frequencies. Thus, our approach can predict both the dc and ac characteristics of the HE, demonstrating that the dc current condition solely yields the ordinary HE, while the ac current condition yields generation of both fundamental and second harmonic modes of the HE field. When the magnetostatic field is absent, the simultaneous presence of dc and ac longitudinal currents generates the ac HE that has both fundamental frequency and second harmonic.« less

Parenting Effects on Self-Efficacy and Self-Esteem in Late Adolescence and How Those Factors Impact Adjustment to College

ERIC Educational Resources Information Center

Smith, Gregory J

2007-01-01

Approximately three months before starting college, 203 high school seniors completed a questionnaire consisting of the General Self-Efficacy Scale, the Rosenberg Self-Esteem Scale, and the Parental Authority Questionnaire (PAQ) assessing their parents' parenting styles. The PAQ yielded scores on three parenting styles originally proposed by…

Semileptonic decays of B and D mesons in the light-front formalism

NASA Astrophysics Data System (ADS)

Jaus, W.

1990-06-01

The light-front formalism is used to present a relativistic calculation of form factors for semileptonic D and B decays in the constituent quark model. The quark-antiquark wave functions of the mesons can be obtained, in principle, from an analysis of the meson spectrum, but are approximated in this work by harmonic-oscillator wave functions. The predictions of the model are consistent with the experimental data for B decays. The Kobayashi-Maskawa (KM) matrix element ||Vcs|| is determined by a comparison of the experimental and theoretical rates for D0-->K-e+ν, and is consistent with a unitary KM matrix for three families. The predictions for D-->K* transitions are in conflict with the data.

Nonlinear standing wave excitation by series resonance-enhanced harmonics in low pressure capacitive discharges

NASA Astrophysics Data System (ADS)

Lieberman, M. A.; Lichtenberg, A. J.; Kawamura, Emi; Marakhtanov, A. M.

2015-09-01

It is well known that standing waves having radially center-high rf voltage profiles exist in high frequency capacitive discharges. It is also known that in radially uniform discharges, the capacitive sheath nonlinearities excite strong nonlinear series resonance harmonics that enhance the electron power deposition. In this work, we consider the coupling of the series resonance-enhanced harmonics to the standing waves. A one-dimensional, asymmetric radial transmission line model is developed incorporating the wave and nonlinear sheath physics and a self-consistent dc potential. The resulting coupled pde equation set is solved numerically to determine the discharge voltages and currents. A 10 mT argon base case is chosen with plasma density 2 ×1016 m-3, gap width 2 cm and conducting electrode radius 15 cm, driven by a high frequency 500 V source with source resistance 0.5 ohms. We find that nearby resonances lead to an enhanced ratio of 4.5 of the electron power per unit area on axis, compared to the average. The radial dependence of electron power with frequency shows significant variations, with the central enhancement and sharpness of the spatial resonances depending in a complicated way on the harmonic structure. Work supported by DOE Fusion Energy Science Contract DE-SC000193 and by a gift from the Lam Research Corporation.

Linear and nonlinear Biot waves in a noncohesive granular medium slab: transfer function, self-action, second harmonic generation.

PubMed

Legland, J-B; Tournat, V; Dazel, O; Novak, A; Gusev, V

2012-06-01

Experimental results are reported on second harmonic generation and self-action in a noncohesive granular medium supporting wave energy propagation both in the solid frame and in the saturating fluid. The acoustic transfer function of the probed granular slab can be separated into two main frequency regions: a low frequency region where the wave propagation is controlled by the solid skeleton elastic properties, and a higher frequency region where the behavior is dominantly due to the air saturating the beads. Experimental results agree well with a recently developed nonlinear Biot wave model applied to granular media. The linear transfer function, second harmonic generation, and self-action effect are studied as a function of bead diameter, compaction step, excitation amplitude, and frequency. This parametric study allows one to isolate different propagation regimes involving a range of described and interpreted linear and nonlinear processes that are encountered in granular media experiments. In particular, a theoretical interpretation is proposed for the observed strong self-action effect.

Persistence length of wormlike micelles composed of ionic surfactants: self-consistent-field predictions.

PubMed

Lauw, Y; Leermakers, F A M; Stuart, M A Cohen

2007-07-19

The persistence length of a wormlike micelle composed of ionic surfactants C(n)E(m)X(k) in an aqueous solvent is predicted by means of the self-consistent-field theory where C(n)E(m) is the conventional nonionic surfactant and X(k) is an additional sequence of k weakly charged (pH-dependent) segments. By considering a toroidal micelle at infinitesimal curvature, we evaluate the bending modulus of the wormlike micelle that corresponds to the total persistence length, consisting of an elastic/intrinsic and an electrostatic contribution. The total persistence length increases with pH and decreases with increasing background salt concentration. We estimate that the electrostatic persistence length l(p,e)(0) scales with respect to the Debye length kappa(-1) as l(p,e)(0) approximately kappa(-p) where p approximately 1.98 for wormlike micelles consisting of C(20)E(10)X(1) surfactants and p approximately 1.54 for wormlike micelles consisting of C(20)E(10)X(2) surfactants. The total persistence length l(p,t)(0) is a weak function of the head group length m but scales with the tail length n as l(p,t)(0) approximately n(x) where x approximately 2-2.6, depending on the corresponding head group length. Interestingly, l(p,t)(0) varies nonmonotonically with the number of charged groups k due to the opposing trends in the electrostatic and elastic bending rigidities upon variation of k.

An analytical solution for the elastic response to surface loads imposed on a layered, transversely isotropic and self-gravitating Earth

NASA Astrophysics Data System (ADS)

Pan, E.; Chen, J. Y.; Bevis, M.; Bordoni, A.; Barletta, V. R.; Molavi Tabrizi, A.

2015-12-01

We present an analytical solution for the elastic deformation of an elastic, transversely isotropic, layered and self-gravitating Earth by surface loads. We first introduce the vector spherical harmonics to express the physical quantities in the layered Earth. This reduces the governing equations to a linear system of equations for the expansion coefficients. We then solve for the expansion coefficients analytically under the assumption (i.e. approximation) that in the mantle, the density in each layer varies as 1/r (where r is the radial coordinate) while the gravity is constant and that in the core the gravity in each layer varies linearly in r with constant density. These approximations dramatically simplify the subsequent mathematical analysis and render closed-form expressions for the expansion coefficients. We implement our solution in a MATLAB code and perform a benchmark which shows both the correctness of our solution and the implementation. We also calculate the load Love numbers (LLNs) of the PREM Earth for different degrees of the Legendre function for both isotropic and transversely isotropic, layered mantles with different core models, demonstrating for the first time the effect of Earth anisotropy on the LLNs.

Propagation effects in the generation process of high-order vortex harmonics.

PubMed

Zhang, Chaojin; Wu, Erheng; Gu, Mingliang; Liu, Chengpu

2017-09-04

We numerically study the propagation of a Laguerre-Gaussian beam through polar molecular media via the exact solution of full-wave Maxwell-Bloch equations where the rotating-wave and slowly-varying-envelope approximations are not included. It is found that beyond the coexistence of odd-order and even-order vortex harmonics due to inversion asymmetry of the system, the light propagation effect results in the intensity enhancement of a high-order vortex harmonics. Moreover, the orbital momentum successfully transfers from the fundamental laser driver to the vortex harmonics which topological charger number is directly proportional to its order.

Second-harmonic generation of practical Bessel beams

NASA Astrophysics Data System (ADS)

Huang, Jin H.; Ding, Desheng; Hsu, Yin-Sung

2009-11-01

A fast Gaussian expansion approach is used to investigate fundamental and second-harmonic generation in practical Bessel beams of finite aperture. The analysis is based on the integral solutions of the KZK equation under the quasilinear approximation. The influence of the medium's attenuation on the beam profile is considered. Analysis results show that the absorption parameter has a significant effect on the far-field beam profile of the second harmonic. Under certain circumstances, the second harmonic of a practical Bessel beam still has the main properties of an ideal Bessel beam of infinite aperture when it propagates within its depth of field.

Effect of transition dipole phase on high-order-harmonic generation in solid materials

NASA Astrophysics Data System (ADS)

Jiang, Shicheng; Wei, Hui; Chen, Jigen; Yu, Chao; Lu, Ruifeng; Lin, C. D.

2017-11-01

High-order harmonic spectra from solid materials driven by single-color multicycle laser fields sometimes contain even harmonics. In this work we attribute the appearance of even harmonics to the nonzero transition dipole phase (TDP) when the solid system has broken symmetry. By calculating the harmonic efficiency from graphene and gapped graphene by using the semiconductor Bloch equations under the tight-binding approximation, we demonstrate the role of the TDP, which has been ignored for a long time. When the crystal has inversion symmetry, or reflection symmetry with the symmetry plane perpendicular to the laser polarization direction, the TDP can be neglected. Without such symmetry, however, the TDP will lead to the appearance of even harmonics. We further show that the TDP is sensitive to the crystal geometry. To extract the structure information from the harmonic spectra of a solid the TDP cannot be ignored.

Tailored semiconductors for high-harmonic optoelectronics

NASA Astrophysics Data System (ADS)

Sivis, Murat; Taucer, Marco; Vampa, Giulio; Johnston, Kyle; Staudte, André; Naumov, Andrei Yu.; Villeneuve, D. M.; Ropers, Claus; Corkum, P. B.

2017-07-01

The advent of high-harmonic generation in gases 30 years ago set the foundation for attosecond science and facilitated ultrafast spectroscopy in atoms, molecules, and solids. We explore high-harmonic generation in the solid state by means of nanostructured and ion-implanted semiconductors. We use wavelength-selective microscopic imaging to map enhanced harmonic emission and show that the generation medium and the driving field can be locally tailored in solids by modifying the chemical composition and morphology. This enables the control of high-harmonic technology within precisely engineered solid targets. We demonstrate customized high-harmonic wave fields with wavelengths down to 225 nanometers (ninth-harmonic order of 2-micrometer laser pulses) and present an integrated Fresnel zone plate target in silicon, which leads to diffraction-limited self-focusing of the generated harmonics down to 1-micrometer spot sizes.

Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

NASA Astrophysics Data System (ADS)

Lyutorovich, N.; Tselyaev, V.; Speth, J.; Krewald, S.; Grümmer, F.; Reinhard, P.-G.

2015-10-01

We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree-Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

A neural network model of harmonic detection

NASA Astrophysics Data System (ADS)

Lewis, Clifford F.

2003-04-01

Harmonic detection theories postulate that a virtual pitch is perceived when a sufficient number of harmonics is present. The harmonics need not be consecutive, but higher harmonics contribute less than lower harmonics [J. Raatgever and F. A. Bilsen, in Auditory Physiology and Perception, edited by Y. Cazals, K. Horner, and L. Demany (Pergamon, Oxford, 1992), pp. 215-222 M. K. McBeath and J. F. Wayand, Abstracts of the Psychonom. Soc. 3, 55 (1998)]. A neural network model is presented that has the potential to simulate this operation. Harmonics are first passed through a bank of rounded exponential filters with lateral inhibition. The results are used as inputs for an autoassociator neural network. The model is trained using harmonic data for symphonic musical instruments, in order to test whether it can self-organize by learning associations between co-occurring harmonics. It is shown that the trained model can complete the pattern for missing-fundamental sounds. The Performance of the model in harmonic detection will be compared with experimental results for humans.

Low-density homogeneous symmetric nuclear matter: Disclosing dinucleons in coexisting phases

NASA Astrophysics Data System (ADS)

Arellano, Hugo F.; Delaroche, Jean-Paul

2015-01-01

The effect of in-medium dinucleon bound states on self-consistent single-particle fields in Brueckner, Bethe and Goldstone theory is investigated in symmetric nuclear matter at zero temperature. To this end, dinucleon bound state occurences in the 1 S 0 and 3 SD 1 channels are explicitly accounted for --within the continuous choice for the auxiliary fields-- while imposing self-consistency in Brueckner-Hartree-Fock approximation calculations. Searches are carried out at Fermi momenta in the range fm-1, using the Argonne bare nucleon-nucleon potential without resorting to the effective-mass approximation. As a result, two distinct solutions meeting the self-consistency requirement are found with overlapping domains in the interval 0.130 fm-1 0.285 fm-1, corresponding to mass densities between and g cm-3. Effective masses as high as three times the nucleon mass are found in the coexistence domain. The emergence of superfluidity in relationship with BCS pairing gap solutions is discussed.

Experimental and theoretical studies of active control of resistive wall mode growth in the EXTRAP T2R reversed-field pinch

NASA Astrophysics Data System (ADS)

Drake, J. R.; Brunsell, P. R.; Yadikin, D.; Cecconello, M.; Malmberg, J. A.; Gregoratto, D.; Paccagnella, R.; Bolzonella, T.; Manduchi, G.; Marrelli, L.; Ortolani, S.; Spizzo, G.; Zanca, P.; Bondeson, A.; Liu, Y. Q.

2005-07-01

Active feedback control of resistive wall modes (RWMs) has been demonstrated in the EXTRAP T2R reversed-field pinch experiment. The control system includes a sensor consisting of an array of magnetic coils (measuring mode harmonics) and an actuator consisting of a saddle coil array (producing control harmonics). Closed-loop (feedback) experiments using a digital controller based on a real time Fourier transform of sensor data have been studied for cases where the feedback gain was constant and real for all harmonics (corresponding to an intelligent-shell) and cases where the feedback gain could be set for selected harmonics, with both real and complex values (targeted harmonics). The growth of the dominant RWMs can be reduced by feedback for both the intelligent-shell and targeted-harmonic control systems. Because the number of toroidal positions of the saddle coils in the array is half the number of the sensors, it is predicted and observed experimentally that the control harmonic spectrum has sidebands. Individual unstable harmonics can be controlled with real gains. However if there are two unstable mode harmonics coupled by the sideband effect, control is much less effective with real gains. According to the theory, complex gains give better results for (slowly) rotating RWMs, and experiments support this prediction. In addition, open loop experiments have been used to observe the effects of resonant field errors applied to unstable, marginally stable and robustly stable modes. The observed effects of field errors are consistent with the thin-wall model, where mode growth is proportional to the resonant field error amplitude and the wall penetration time for that mode harmonic.

Colloidal transport through trap arrays controlled by active microswimmers

NASA Astrophysics Data System (ADS)

Yang, Wen; Misko, Vyacheslav R.; Marchesoni, Fabio; Nori, Franco

2018-07-01

We investigate the dynamics of a binary mixture consisting of active and passive colloidal particles diffusing in a 2D array of truncated harmonic wells, or traps. We explore the possibility of using a small fraction of active particles to manipulate a much larger fraction of passive particles, for instance, to confine them in or extract them from the traps. The results of our study have potential application in biology and medical sciences, for example, to remove dead cells or undesired contaminants from biological systems by means of self-propelled nano-robots.

Analysis of THG modes for femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Trofimov, Vyacheslav A.; Sidorov, Pavel S.

2017-05-01

THG is used nowadays in many practical applications such as a substance diagnostics, and biological objects imaging, and etc. With developing of new materials and technology (for example, photonic crystal) an attention to THG process analysis grow. Therefore, THG features understanding are a modern problem. Early we have developed new analytical approach based on using the problem invariant for analytical solution construction of the THG process. It should be stressed that we did not use a basic wave non-depletion approximation. Nevertheless, a long pulse duration approximation and plane wave approximation has applied. The analytical solution demonstrates, in particular, an optical bistability property (and may other regimes of frequency tripling) for the third harmonic generation process. But, obviously, this approach does not reflect an influence of a medium dispersion on the frequency tripling. Therefore, in this paper we analyze THG efficiency of a femtosecond laser pulse taking into account a second order dispersion affect as well as self- and crossmodulation of the interacting waves affect on the frequency conversion process. Analysis is made using a computer simulation on the base of Schrödinger equations describing the process under consideration.

Observations of z-dependent microbunching harmonic intensities using COTR in a SASE FEL.

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

Lumpkin, A. H.; Biedron, S. G.; Dejus, R. J.

The nonlinear generation of harmonics in a self-amplified spontaneous emission (SASE) free-electron laser (FEL) continues to be of interest. Complementary to such studies is the search for information on the electron beam microbunching harmonic components, which are revealed by coherent optical transition radiation (COTR) experiments. An initial z-dependent set of data has been obtained with the fundamental at 530 nm and the second harmonic at 265 nm. The latter data were collected after every other undulator in a nine-undulator string. These results are compared to estimates based on GINGER and an analytical model for nonlinear harmonic generation.

Self-regulation of turbulence in low rotation DIII-D QH-mode with an oscillating transport barrier

NASA Astrophysics Data System (ADS)

Barada, Kshitish; Rhodes, T. L.; Burrell, K. H.; Zeng, L.; Chen, Xi

2016-10-01

We present observations of turbulence and flow shear limit cycle oscillations (LCOs) in wide pedestal QH-mode DIII-D tokamak plasmas that are consistent with turbulence self-regulation. In this low input torque regime, both edge harmonic oscillations (EHOs) and ELMs are absent. LCOs of ExB velocity shear and ñ present predator-prey like behavior in these fully developed QH-mode plasmas. During these limit cycle oscillations, the ExB poloidal flows possess a long-range toroidal correlation consistent with turbulence generated zonal flow activity. Further, these limit cycle oscillations are observed in a broad range of edge parameters including ne, Te, floor Langmuir probe ion saturation current, and radial electric field Er. TRANSP calculations of transport indicate little change between the EHO and LCO wide pedestal phases. These observations are consistent with LCO driven transport that may play a role in maintaining the profiles below ELM threshold in the EHO-free steady state wide pedestal QH-mode regime. Work supported by the US DOE under DE-FG02-08ER54984 and DE-FC02-04ER54698.

Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature.

PubMed

Nguyen, Phuong H; Derreumaux, Philippe

2012-01-14

One challenge in computational biophysics and biology is to develop methodologies able to estimate accurately the configurational entropy of macromolecules. Among many methods, the quasiharmonic approximation (QH) is most widely used as it is simple in both theory and implementation. However, it has been shown that this method becomes inaccurate by overestimating entropy for systems with rugged free energy landscapes. Here, we propose a simple method to improve the QH approximation, i.e., to reduce QH entropy. We approximate the potential energy landscape of the system by an effective harmonic potential, and request that this potential must produce exactly the configurational temperature of the system. Due to this constraint, the force constants associated with the effective harmonic potential are increased, or equivalently, entropy of motion governed by this effective harmonic potential is reduced. We also introduce the effective configurational temperature concept which can be used as an indicator to check the anharmonicity of the free energy landscape. To validate the new method we compare it with the recently developed expansion approximate method by calculating entropy of one simple model system and two peptides with 3 and 16 amino acids either in gas phase or in explicit solvent. We show that the new method appears to be a good choice in practice as it is a compromise between accuracy and computational speed. A modification of the expansion approximate method is also introduced and advantages are discussed in some detail.

High-power microwave production by gyroharmonic conversion and co-generation

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

LaPointe, M.A.; Yoder, R.B.; Wang, M.

1997-03-01

An rf accelerator that adds significant gyration energy to a relativistic electron beam, and mechanisms for extracting coherent radiation from the beam, are described. The accelerator is a cyclotron autoresonance accelerator (CARA), underlying theory and experimental tests of which are reviewed. The measurements illustrate the utility of CARA in preparing beams for high harmonic gyro interactions. Examples of preparation of gyrating axis-encircling beams of {approximately}400kV, 25 A with 1{lt}a{lt}2 using a 2.856 GHz CARA are discussed. Generation of MW-level harmonic power emanating from a beam prepared in CARA into an output cavity structure is predicted by theory. First measurements ofmore » intense superradiant 2nd through 6th harmonic emission from a CARA beam are described. Gyroharmonic conversion (GHC) at MW power levels into an appropriate resonator can be anticipated, in view of the results described here. Another radiation mechanism, closely related to GHC, is also described. This mechanism, dubbed {open_quotes}co-generation,{close_quotes} is based on the fact that the lowest TE{sub sm} mode in a cylindrical waveguide at frequency sw with group velocity nearly identical to group velocity for the TE{sub 11} mode at frequency w is that with s=7, m=2. This allows coherent radiation to be generated at the 7th harmonic co-existent with CARA and in the self-same rf structure. Conditions are found where co-generation of 7th harmonic power at 20 GHz is possible with overall efficiency greater than 80{percent}. It is shown that operation of a cw co-generator can take place without need of a power supply for the gun. Efficiency for a multi-MW 20 GHz co-generator is predicted to be high enough to compete with other sources, even after taking into account the finite efficiency of the rf driver required for CARA. {copyright} {ital 1997 American Institute of Physics.}« less

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Mathematics of Computed Tomography

NASA Astrophysics Data System (ADS)

Hawkins, William Grant

A review of the applications of the Radon transform is presented, with emphasis on emission computed tomography and transmission computed tomography. The theory of the 2D and 3D Radon transforms, and the effects of attenuation for emission computed tomography are presented. The algebraic iterative methods, their importance and limitations are reviewed. Analytic solutions of the 2D problem the convolution and frequency filtering methods based on linear shift invariant theory, and the solution of the circular harmonic decomposition by integral transform theory--are reviewed. The relation between the invisible kernels, the inverse circular harmonic transform, and the consistency conditions are demonstrated. The discussion and review are extended to the 3D problem-convolution, frequency filtering, spherical harmonic transform solutions, and consistency conditions. The Cormack algorithm based on reconstruction with Zernike polynomials is reviewed. An analogous algorithm and set of reconstruction polynomials is developed for the spherical harmonic transform. The relations between the consistency conditions, boundary conditions and orthogonal basis functions for the 2D projection harmonics are delineated and extended to the 3D case. The equivalence of the inverse circular harmonic transform, the inverse Radon transform, and the inverse Cormack transform is presented. The use of the number of nodes of a projection harmonic as a filter is discussed. Numerical methods for the efficient implementation of angular harmonic algorithms based on orthogonal functions and stable recursion are presented. The derivation of a lower bound for the signal-to-noise ratio of the Cormack algorithm is derived.

Sensitivity of selected geomagnetic properties to truncation level of spherical harmonic expansions

NASA Technical Reports Server (NTRS)

Benton, E. R.; Estes, R. H.; Langel, R. A.; Muth, L. A.

1982-01-01

The model dependence of Gauss coefficients associated with a lack of spherical harmonic orthogonality on a nonuniform Magsat data grid is shown to be minor, where the fitting level exceeds the harmonic order by a value of approximately four. The shape of the magnetic energy spectrum outside the core, and the sensitivity to truncation level of magnetic contour location and the number of their intersections on the core-mantle boundary, suggest that spherical harmonic expansions of the main geomagnetic field should be truncated at a truncation level value of not more than eight if they are to be extrapolated to the core.

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

Calero, C.; Knorowski, C.; Travesset, A.

We investigate a general method to calculate the free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of this method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place constraints on its magnitude and allows approximate but fast and accurate estimates. The method is implemented into a readily available generalmore » software by combining the code HOODLT (Highly Optimized Object Oriented Dynamic Lattice Theory) for the harmonic part and the molecular dynamics (MD) simulation package HOOMD-blue for the anharmonic part. We use the method to calculate the low temperature phase diagram for Lennard-Jones particles. We demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior. Furthermore, several implications of the method are discussed.« less

Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system

DOE PAGES

Calero, C.; Knorowski, C.; Travesset, A.

2016-03-22

We investigate a general method to calculate the free energy of crystalline solids by considering the harmonic approximation and quasistatically switching the anharmonic contribution. The advantage of this method is that the harmonic approximation provides an already very accurate estimate of the free energy, and therefore the anharmonic term is numerically very small and can be determined to high accuracy. We further show that the anharmonic contribution to the free energy satisfies a number of exact inequalities that place constraints on its magnitude and allows approximate but fast and accurate estimates. The method is implemented into a readily available generalmore » software by combining the code HOODLT (Highly Optimized Object Oriented Dynamic Lattice Theory) for the harmonic part and the molecular dynamics (MD) simulation package HOOMD-blue for the anharmonic part. We use the method to calculate the low temperature phase diagram for Lennard-Jones particles. We demonstrate that hcp is the equilibrium phase at low temperature and pressure and obtain the coexistence curve with the fcc phase, which exhibits reentrant behavior. Furthermore, several implications of the method are discussed.« less

MODEL HARMONIZATION POTENTIAL AND BENEFITS

EPA Science Inventory

The IPCS Harmonization Project, which is currently ongoing under the auspices of the WHO, in the context of chemical risk assessment or exposure modeling, does not imply global standardization. Instead, harmonization is thought of as an effort to strive for consistency among appr...

Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1993-01-01

The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

Density-functional energy gaps of solids demystified

NASA Astrophysics Data System (ADS)

Perdew, John P.; Ruzsinszky, Adrienn

2018-06-01

The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?

Understanding fifth-harmonic generation in CLBO

NASA Astrophysics Data System (ADS)

Patankar, S.; Yang, S. T.; Moody, J. D.; Bayramian, A. J.; Swadling, G. F.; Barker, D.; Datte, P.; Mennerat, G.; Norton, M.; Carr, C. W.; Begishev, I. A.; Bromage, J.; Ross, J. S.

2018-02-01

We report on results of fifth harmonic generation in Cesium Lithium Borate (CLBO) using a three-crystal cascaded frequency conversion scheme designed to study the energy balance of the final sum frequency generation stage. The experimental setup independently combines the first and fourth harmonic of a Nd:Glass laser in a 5mm thick CLBO crystal. Energy balance between the incoming and output energy is close to unity when the CLBO is out of phase matching and approximately 80% when the crystal is in phase matching. A detailed analysis of the residual fundamental and fourth harmonic energy indicates 5th harmonic light is being generated but only 26% is unaccounted for. We attribute the missing light to linear transmission loss in the CLBO oven. The ratio of the output to input energy is unity when the missing 5th harmonic is incorporated into the calculations. Two-dimensional plane wave mixing simulations show agreement with the results at lower intensities.

Active vibrissal sensing in rodents and marsupials

PubMed Central

Mitchinson, Ben; Grant, Robyn A.; Arkley, Kendra; Rankov, Vladan; Perkon, Igor; Prescott, Tony J.

2011-01-01

In rats, the long facial whiskers (mystacial macrovibrissae) are repetitively and rapidly swept back and forth during exploration in a behaviour known as ‘whisking’. In this paper, we summarize previous evidence from rats, and present new data for rat, mouse and the marsupial grey short-tailed opossum (Monodelphis domestica) showing that whisking in all three species is actively controlled both with respect to movement of the animal's body and relative to environmental structure. Using automatic whisker tracking, and Fourier analysis, we first show that the whisking motion of the mystacial vibrissae, in the horizontal plane, can be approximated as a blend of two sinusoids at the fundamental frequency (mean 8.5, 11.3 and 7.3 Hz in rat, mouse and opossum, respectively) and its second harmonic. The oscillation at the second harmonic is particularly strong in mouse (around 22 Hz) consistent with previous reports of fast whisking in that species. In all three species, we found evidence of asymmetric whisking during head turning and following unilateral object contacts consistent with active control of whisker movement. We propose that the presence of active vibrissal touch in both rodents and marsupials suggests that this behavioural capacity emerged at an early stage in the evolution of therian mammals. PMID:21969685

Calculation and manipulation of the chirp rates of high-order harmonics

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

Murakami, M.; Mauritsson, J.; Schafer, K.J.

2005-01-01

We calculate the linear chirp rates of high-order harmonics in argon, generated by intense, 810 nm laser pulses, and explore the dependence of the chirp rate on harmonic order, driving laser intensity, and pulse duration. By using a time-frequency representation of the harmonic fields we can identify several different linear chirp contributions to the plateau harmonics. Our results, which are based on numerical integration of the time-dependent Schroedinger equation, are in good agreement with the adiabatic predictions of the strong field approximation for the chirp rates. Extending the theoretical analysis in the recent paper by Mauritsson et al. [Phys. Rev.more » A 70, 021801(R) (2004)], we also manipulate the chirp rates of the harmonics by adding a chirp to the driving pulse. We show that the chirp rate for harmonic q is given by the sum of the intrinsic chirp rate, which is determined by the new duration and peak intensity of the chirped driving pulse, and q times the external chirp rate.« less

Molecular Solid EOS based on Quasi-Harmonic Oscillator approximation for phonons

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

Menikoff, Ralph

2014-09-02

A complete equation of state (EOS) for a molecular solid is derived utilizing a Helmholtz free energy. Assuming that the solid is nonconducting, phonon excitations dominate the specific heat. Phonons are approximated as independent quasi-harmonic oscillators with vibrational frequencies depending on the specific volume. The model is suitable for calibrating an EOS based on isothermal compression data and infrared/Raman spectroscopy data from high pressure measurements utilizing a diamond anvil cell. In contrast to a Mie-Gruneisen EOS developed for an atomic solid, the specific heat and Gruneisen coefficient depend on both density and temperature.

Dust trap formation in a non-self-sustained discharge with external gas ionization

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

Filippov, A. V., E-mail: fav@triniti.ru; Babichev, V. N.; Pal’, A. F.

2015-11-15

Results from numerical studies of a non-self-sustained gas discharge containing micrometer dust grains are presented. The non-self-sustained discharge (NSSD) was controlled by a stationary fast electron beam. The numerical model of an NSSD is based on the diffusion drift approximation for electrons and ions and self-consistently takes into account the influence of the dust component on the electron and ion densities. The dust component is described by the balance equation for the number of dust grains and the equation of motion for dust grains with allowance for the Stokes force, gravity force, and electric force in the cathode sheath. Themore » interaction between dust grains is described in the self-consistent field approximation. The height of dust grain levitation over the cathode is determined and compared with experimental results. It is established that, at a given gas ionization rate and given applied voltage, there is a critical dust grain size above which the levitation condition in the cathode sheath cannot be satisfied. Simulations performed for the dust component consisting of dust grains of two different sizes shows that such grains levitate at different heights, i.e., size separation of dust drains levitating in the cathode sheath of an NSSD takes place.« less

Experimental Characterization of Nonlinear Harmonic Radiation from a Visible SASE FEL at Saturation

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

Cornacchia, Massimo

2002-08-19

Nonlinear harmonic radiation was observed using the VISA SASE FEL at saturation. The gain lengths, spectra and energies of the three lowest SASE FEL modes were experimentally characterized. Both the measured harmonic gain lengths and center spectral wavelengths are shown to decrease with harmonic number, n, which is consistent with nonlinear harmonic theory. The measured energies for both second and third harmonics are about 1% of the fundamental; the strong second harmonic radiation ({approx} 1 {micro}J) observed is unique for low energy SASE FELs. These experimental results demonstrate for the first time the feasibility of using nonlinear harmonic SASE FELmore » radiation to produce coherent, femtosecond X-rays.« less

Self-consistent Langmuir waves in resonantly driven thermal plasmas

NASA Astrophysics Data System (ADS)

Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.

2007-12-01

The longitudinal dynamics of a resonantly driven Langmuir wave are analyzed in the limit that the growth of the electrostatic wave is slow compared to the bounce frequency. Using simple physical arguments, the nonlinear distribution function is shown to be nearly invariant in the canonical particle action, provided both a spatially uniform term and higher-order spatial harmonics are included along with the fundamental in the longitudinal electric field. Requirements of self-consistency with the electrostatic potential yield the basic properties of the nonlinear distribution function, including a frequency shift that agrees closely with driven, electrostatic particle simulations over a range of temperatures. This extends earlier work on nonlinear Langmuir waves by Morales and O'Neil [G. J. Morales and T. M. O'Neil, Phys. Rev. Lett. 28, 417 (1972)] and Dewar [R. L. Dewar, Phys. Plasmas 15, 712 (1972)], and could form the basis of a reduced kinetic treatment of plasma dynamics for accelerator applications or Raman backscatter.

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

Bassi, Gabriele; Blednykh, Alexei; Smalyuk, Victor

A novel algorithm for self-consistent simulations of long-range wakefield effects has been developed and applied to the study of both longitudinal and transverse coupled-bunch instabilities at NSLS-II. The algorithm is implemented in the new parallel tracking code space (self-consistent parallel algorithm for collective effects) discussed in the paper. The code is applicable for accurate beam dynamics simulations in cases where both bunch-to-bunch and intrabunch motions need to be taken into account, such as chromatic head-tail effects on the coupled-bunch instability of a beam with a nonuniform filling pattern, or multibunch and single-bunch effects of a passive higher-harmonic cavity. The numericalmore » simulations have been compared with analytical studies. For a beam with an arbitrary filling pattern, intensity-dependent complex frequency shifts have been derived starting from a system of coupled Vlasov equations. The analytical formulas and numerical simulations confirm that the analysis is reduced to the formulation of an eigenvalue problem based on the known formulas of the complex frequency shifts for the uniform filling pattern case.« less

UHF Radar observations at HAARP with HF pump frequencies near electron gyro-harmonics and associated ionospheric effects

NASA Astrophysics Data System (ADS)

Watkins, Brenton; Fallen, Christopher; Secan, James

Results for HF modification experiments at the HAARP facility in Alaska are presented for experiments with the HF pump frequency near third and fourth electron gyro-harmonics. A UHF diagnostic radar with range resolution of 600 m was used to determine time-dependent altitudes of scattering from plasma turbulence during heating experiments. Experiments were conducted with multiple HF frequencies stepped by 20 kHz above and below the gyro-harmonic values. During times of HF heating the HAARP facility has sufficient power to enhance large-scale ionospheric densities in the lower ionosphere (about 150-200 km altitude) and also in the topside ionosphere (above about 350 km). In the lower ionosphere, time-dependent decreases of the altitude of radar scatter result from electron density enhancements. The effects are substantially different even for relatively small frequency steps of 20 kHz. In all cases the time-varying altitude decrease of radar scatter stops about 5-10 km below the gyro-harmonic altitude that is frequency dependent; we infer that electron density enhancements stop at this altitude where the radar signals stop decreasing with altitude. Experiments with corresponding total electron content (TEC) data show that for HF interaction altitudes above about 170 km there is substantial topside electron density increases due to upward electron thermal conduction. For lower altitudes of HF interaction the majority of the thermal energy is transferred to the neutral gas and no significant topside density increases are observed. By selecting an appropriate HF frequency a little greater than the gyro-harmonic value we have demonstrated that the ionospheric response to HF heating is a self-oscillating mode where the HF interaction altitude moves up and down with a period of several minutes. If the interaction region is above about 170 km this also produces a continuously enhanced topside electron density and upward plasma flux. Experiments using an FM scan with the HF frequency increasing near the gyro-harmonic value were conducted. The FM scan rate was sufficiently slow that the electron density was approximately in an equilibrium state. For these experiments the altitude of the HF interaction follows a near straight line downward parallel to the altitude-dependent gyro-harmonic level.

Self-consistent electrostatic potential due to trapped plasma in the magnetosphere

NASA Technical Reports Server (NTRS)

Miller, Ronald H.; Khazanov, George V.

1993-01-01

A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).

Amplification of Reynolds number dependent processes by wave distortion. [acoustic instability of liquid propellant rocket engines

NASA Technical Reports Server (NTRS)

Ventrice, M. B.; Fang, J. C.; Purdy, K. R.

1975-01-01

A system using a hot-wire transducer as an analog of a liquid droplet of propellant was employed to investigate the ingredients of the acoustic instability of liquid-propellant rocket engines. It was assumed that the combustion process was vaporization-limited and that the combustion chamber was acoustically similar to a closed-closed right-circular cylinder. Before studying the hot-wire closed-loop system (the analog system), a microphone closed-loop system, which used the response of a microphone as the source of a linear feedback exciting signal, was investigated to establish the characteristics of self-sustenance of acoustic fields. Self-sustained acoustic fields were found to occur only at resonant frequencies of the chamber. In the hot-wire closed-loop system, the response of hot-wire anemometer was used as the source of the feedback exciting signal. The self-sustained acoustic fields which developed in the system were always found to be harmonically distorted and to have as their fundamental frquency a resonant frequency for which there also existed a second resonant frequency which was approximately twice the fundamental frequency.

Part 1: Classical laser. Part 2: The effect of velocity changing collisions on the output of a gas laser. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Borenstein, M.

1972-01-01

A classical model for laser action is discussed, in which an active medium consisting of anharmonic oscillators interacts with an electromagnetic field in a resonant cavity. Comparison with the case of a medium consisting of harmonic oscillators shows the significance of nonlinearities for producing self-sustained oscillations in the radiation field. A theoretical model is presented for the pressure dependence of the intensity of a gas laser, in which only velocity-changing collisions with foreign gas atoms are included. A collision model for hard sphere, repulsive interactions was derived. Collision theory was applied to a third-order expansion of the polarization in powers of the cavity electric field (weak signal theory).

A Spherical Harmonic Analysis of the Ooty Wide Field Array (OWFA) Visibility Signal

NASA Astrophysics Data System (ADS)

Chatterjee, Suman; Bharadwaj, Somnath

2018-04-01

Considering redshifted 21-cm intensity mapping with the upcoming OWFA whose field of view subtends ˜57° in the N-S direction, we present a formalism which relates the measured visibilities to the spherical harmonic coefficients of the sky signal. We use this to calculate window functions which relate the two-visibility correlations i.e. the correlation between the visibilities measured at two baselines and two frequencies, to different multipoles of the multi-frequency angular power spectrum Cℓ(ν1, ν2). The formalism here is validated using simulations. We also present approximate closed form analytical expressions which can be used to calculate the window functions. Comparing the widely adopted flat sky approximation, we find that its predictions match those of our spherical harmonic formalism to within 16% across the entire OWFA baseline range. The match improves at large baselines where we have <5% deviations.

High-harmonic generation by quantum-dot nanorings

NASA Astrophysics Data System (ADS)

Bâldea, Ioan; Gupta, Ashish K.; Cederbaum, Lorenz S.; Moiseyev, Nimrod

2004-06-01

Exact numerical results are obtained within the extended Hubbard Hamiltonian for nanorings consisting of Ag quantum dots (QD’s) with C6v symmetry which interact with a circularly polarized light. The results show that the high-harmonic generation (HHG) spectra obtained from such artificial “molecules” are more pronounced than the HHG spectra obtained from a real molecule such as benzene. Our studies show that the HHG spectra obtained from the QD nanorings consist of two plateaus while only one plateau appears for benzene. The role of electron correlations in the generation of the high-order harmonics is studied, and it is shown that it can increase the intensity of the high-order harmonics. Mainly affected are the harmonics which are located in the second plateau. Selection rules for the produced high harmonics and a new “synergetic” selection rule for the symmetry of the states contributing to the HHG spectrum, a combined effect of spatial and charge conjugation symmetries, are discussed.

Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 ⇌ CH + H on Ni(111) as a case study

NASA Astrophysics Data System (ADS)

Sun, Geng; Jiang, Hong

2015-12-01

A comprehensive understanding of surface thermodynamics and kinetics based on first-principles approaches is crucial for rational design of novel heterogeneous catalysts, and requires combining accurate electronic structure theory and statistical mechanics modeling. In this work, ab initio molecular dynamics (AIMD) combined with the integrated tempering sampling (ITS) method has been explored to study thermodynamic and kinetic properties of elementary processes on surfaces, using a simple reaction CH 2 ⇌ CH + H on the Ni(111) surface as an example. By a careful comparison between the results from ITS-AIMD simulation and those evaluated in terms of the harmonic oscillator (HO) approximation, it is found that the reaction free energy and entropy from the HO approximation are qualitatively consistent with the results from ITS-AIMD simulation, but there are also quantitatively significant discrepancies. In particular, the HO model misses the entropy effects related to the existence of multiple adsorption configurations arising from the frustrated translation and rotation motion of adsorbed species, which are different in the reactant and product states. The rate constants are evaluated from two ITS-enhanced approaches, one using the transition state theory (TST) formulated in terms of the potential of mean force (PMF) and the other one combining ITS with the transition path sampling (TPS) technique, and are further compared to those based on harmonic TST. It is found that the rate constants from the PMF-based TST are significantly smaller than those from the harmonic TST, and that the results from PMF-TST and ITS-TPS are in a surprisingly good agreement. These findings indicate that the basic assumptions of transition state theory are valid in such elementary surface reactions, but the consideration of statistical averaging of all important adsorption configurations and reaction pathways, which are missing in the harmonic TST, are critical for accurate description of thermodynamic and kinetic properties of surface processes. This work clearly demonstrates the importance of considering temperature effects beyond the HO model, for which the AIMD simulation in combination with enhanced sampling techniques like ITS provides a feasible and general approach.

Self-consistent models for Coulomb heated X-ray pulsar atmospheres

NASA Technical Reports Server (NTRS)

Harding, A.; Meszaros, S. P.; Kirk, J.; Galloway, D.

1983-01-01

Calculations of accreting magnetized neutron star atmospheres heated by the gradual deceleration of protons via Coulomb collisions are presented. Self consistent determinations of the temperature and density structure for different accretion rates are made by assuming hydrostatic equilibrium and energy balance, coupled with radiative transfer. The full radiative transfer in two polarizations, using magnetic cross sections but with cyclotron resonance effects treated approximately, is carried out in the inhomogeneous atmospheres.

Weak periodic solutions of xẍ + 1 = 0 and the Harmonic Balance Method

NASA Astrophysics Data System (ADS)

García-Saldaña, J. D.; Gasull, A.

2017-02-01

We prove that the differential equation xẍ + 1 = 0 has continuous weak periodic solutions and compute their periods. Then, we use the Harmonic Balance Method until order six to approximate these periods and to illustrate how the accuracy of the method increases with the order. Our computations rely on the Gröbner basis approach.

Symmetry Energy and Its Components in Finite Nuclei

NASA Astrophysics Data System (ADS)

Antonov, A. N.; Gaidarov, M. K.; Kadrev, D. N.; Sarriguren, P.; Moya de Guerra, E.

2018-05-01

We derive the volume and surface components of the nuclear symmetry energy (NSE) and their ratio within the coherent density fluctuation model. The estimations use the results of the model for the NSE in finite nuclei based on the Brueckner and Skyrme energy-density functionals for nuclear matter. The obtained values of the volume and surface contributions to the NSE and their ratio for the Ni, Sn, and Pb isotopic chains are compared with estimations of other approaches which have used available experimental data on binding energies, neutron-skin thicknesses, and excitation energies to isobaric analog states (IAS). Apart from the density dependence investigated in our previous works, we study also the temperature dependence of the symmetry energy in finite nuclei in the framework of the local density approximation combining it with the self-consistent Skyrme-HFB method using the cylindrical transformed deformed harmonic-oscillator basis. The results for the thermal evolution of the NSE in the interval T = 0–4 MeV show that its values decrease with temperature. The investigations of the T-dependence of the neutron and proton root-mean-square radii and the corresponding neutron skin thickness point out that the effect of temperature leads mainly to a substantial increase of the neutron radii and skins, especially in nuclei which are more rich of neutrons.

Three-dimensional image formation in fiber-optical second-harmonic-generation microscopy.

PubMed

Gu, Min; Fu, Ling

2006-02-06

Three-dimensional (3-D) image formation in fiber-optical second-harmonic-generation microscopy is revealed to be purely coherent and therefore can be described by a 3-D coherent transfer function (CTF) that exhibits the same spatial frequency passband as that of fiber-optical reflection-mode non-fluorescence microscopy. When the numerical aperture of the fiber is much larger than the angle of convergence of the illumination on the fiber aperture, the performance of fiber-optical second-harmonic-generation microscopy behaves as confocal second-harmonic-generation microscopy. The dependence of axial resolution on fiber coupling parameters shows an improvement of approximately 7%, compared with that in fiber-optical two-photon fluorescence microscopy.

Estimating the effects of harmonic voltage fluctuations on the temperature rise of squirrel-cage motors

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

Emanuel, A.E.

1991-03-01

This article presents a preliminary analysis of the effect of randomly varying harmonic voltages on the temperature rise of squirrel-cage motors. The stochastic process of random variations of harmonic voltages is defined by means of simple statistics (mean, standard deviation, type of distribution). Computational models based on a first-order approximation of the motor losses and on the Monte Carlo method yield results which prove that equipment with large thermal time-constant is capable of withstanding for a short period of time larger distortions than THD = 5%.

Circular current loops, magnetic dipoles and spherical harmonic analysis.

USGS Publications Warehouse

Alldredge, L.R.

1980-01-01

Spherical harmonic analysis (SHA) is the most used method of describing the Earth's magnetic field, even though spherical harmonic coefficients (SHC) almost completely defy interpretation in terms of real sources. Some moderately successful efforts have been made to represent the field in terms of dipoles placed in the core in an effort to have the model come closer to representing real sources. Dipole sources are only a first approximation to the real sources which are thought to be a very complicated network of electrical currents in the core of the Earth. -Author

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

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

Tailored semiconductors for high-harmonic optoelectronics.

PubMed

Sivis, Murat; Taucer, Marco; Vampa, Giulio; Johnston, Kyle; Staudte, André; Naumov, Andrei Yu; Villeneuve, D M; Ropers, Claus; Corkum, P B

2017-07-21

The advent of high-harmonic generation in gases 30 years ago set the foundation for attosecond science and facilitated ultrafast spectroscopy in atoms, molecules, and solids. We explore high-harmonic generation in the solid state by means of nanostructured and ion-implanted semiconductors. We use wavelength-selective microscopic imaging to map enhanced harmonic emission and show that the generation medium and the driving field can be locally tailored in solids by modifying the chemical composition and morphology. This enables the control of high-harmonic technology within precisely engineered solid targets. We demonstrate customized high-harmonic wave fields with wavelengths down to 225 nanometers (ninth-harmonic order of 2-micrometer laser pulses) and present an integrated Fresnel zone plate target in silicon, which leads to diffraction-limited self-focusing of the generated harmonics down to 1-micrometer spot sizes. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Improved Shear Wave Motion Detection Using Pulse-Inversion Harmonic Imaging with a Phased Array Transducer

PubMed Central

Song, Pengfei; Zhao, Heng; Urban, Matthew W.; Manduca, Armando; Pislaru, Sorin V.; Kinnick, Randall R.; Pislaru, Cristina; Greenleaf, James F.; Chen, Shigao

2013-01-01

Ultrasound tissue harmonic imaging is widely used to improve ultrasound B-mode imaging quality thanks to its effectiveness in suppressing imaging artifacts associated with ultrasound reverberation, phase aberration, and clutter noise. In ultrasound shear wave elastography (SWE), because the shear wave motion signal is extracted from the ultrasound signal, these noise sources can significantly deteriorate the shear wave motion tracking process and consequently result in noisy and biased shear wave motion detection. This situation is exacerbated in in vivo SWE applications such as heart, liver, and kidney. This paper, therefore, investigated the possibility of implementing harmonic imaging, specifically pulse-inversion harmonic imaging, in shear wave tracking, with the hypothesis that harmonic imaging can improve shear wave motion detection based on the same principles that apply to general harmonic B-mode imaging. We first designed an experiment with a gelatin phantom covered by an excised piece of pork belly and show that harmonic imaging can significantly improve shear wave motion detection by producing less underestimated shear wave motion and more consistent shear wave speed measurements than fundamental imaging. Then, a transthoracic heart experiment on a freshly sacrificed pig showed that harmonic imaging could robustly track the shear wave motion and give consistent shear wave speed measurements while fundamental imaging could not. Finally, an in vivo transthoracic study of seven healthy volunteers showed that the proposed harmonic imaging tracking sequence could provide consistent estimates of the left ventricular myocardium stiffness in end-diastole with a general success rate of 80% and a success rate of 93.3% when excluding the subject with Body Mass Index (BMI) higher than 25. These promising results indicate that pulse-inversion harmonic imaging can significantly improve shear wave motion tracking and thus potentially facilitate more robust assessment of tissue elasticity by SWE. PMID:24021638

Quasi-phase-matching of only even-order high harmonics.

PubMed

Diskin, Tzvi; Cohen, Oren

2014-03-24

High harmonic spectrum of a quasi-monochromatic pump that interacts with isotropic media consists of only odd-order harmonics. Addition of a secondary pump, e.g. a static field or the second harmonic of the primary pump, can results with generation of both odd and even harmonics of the primary pump. We propose a method for quasi-phase matching of only the even-order harmonics of the primary pump. We formulate a theory for this process and demonstrate it numerically. We also show that it leads to attosecond pulse trains with constant carrier envelop phase and high repetition rate.

Exploring the limits of the self-consistent Born approximation for inelastic electronic transport

NASA Astrophysics Data System (ADS)

Lee, William; Jean, Nicola; Sanvito, Stefano

2009-02-01

The nonequilibrium Green’s function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so-called self-consistent Born approximation (SCBA), where the interaction of the electrons with the vibrations of the molecule is assumed to be weak and it is treated perturbatively. The validity of such assumption and therefore of the SCBA is difficult to establish with certainty. In this work we explore the limitations of the SCBA by using a simple tight-binding model with the electron-phonon coupling strength α chosen as a free parameter. As model devices we consider Au monatomic chains and a H2 molecule sandwiched between Pt electrodes. In both cases, our self-consistent calculations demonstrate a breakdown of the SCBA for large α and we identify a weak and a strong-coupling regime. For weak coupling our SCBA results compare closely with those obtained with exact scattering theory. However in the strong-coupling regime large deviations are found. In particular we demonstrate that there is a critical coupling strength, characteristic of the materials system, beyond which multiple self-consistent solutions can be found depending on the initial conditions in the simulation. These are entirely due to the large contribution of the Hartree self-energy and completely disappear when this is neglected. We attribute this feature to the breakdown of the perturbative expansion leading to the SCBA.

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

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less

Kinetic Simulations of Type II Radio Burst Emission Processes

NASA Astrophysics Data System (ADS)

Ganse, U.; Spanier, F. A.; Vainio, R. O.

2011-12-01

The fundamental emission process of Type II Radio Bursts has been under discussion for many decades. While analytic deliberations point to three wave interaction as the source for fundamental and harmonic radio emissions, sparse in-situ observational data and high computational demands for kinetic simulations have not allowed for a definite conclusion to be reached. A popular model puts the radio emission into the foreshock region of a coronal mass ejection's shock front, where shock drift acceleration can create eletrcon beam populations in the otherwise quiescent foreshock plasma. Beam-driven instabilities are then assumed to create waves, forming the starting point of three wave interaction processes. Using our kinetic particle-in-cell code, we have studied a number of emission scenarios based on electron beam populations in a CME foreshock, with focus on wave-interaction microphysics on kinetic scales. The self-consistent, fully kinetic simulations with completely physical mass-ratio show fundamental and harmonic emission of transverse electromagnetic waves and allow for detailled statistical analysis of all contributing wavemodes and their couplings.

Initial applications of the non-Maxwellian extension of the full-wave TORIC v.5 code in the mid/high harmonic and minority heating regimes

NASA Astrophysics Data System (ADS)

Bertelli, N.; Valeo, E. J.; Phillips, C. K.

2015-11-01

A non Maxwellian extension of the full wave TORIC v.5 code in the mid/high harmonic and minority heating regimes has been revisited. In both regimes the treatment of the non-Maxwellian ions is needed in order to improve the analysis of combined fast wave (FW) and neutral beam injection (NBI) heated discharges in the current fusion devices. Additionally, this extension is also needed in time-dependent analysis where the combined heating experiments are generally considered. Initial numerical cases with thermal ions and with a non-Maxwellian ions are presented for both regimes. The simulations are then compared with results from the AORSA code, which has already been extended to include non-Maxwellian ions. First attempts to apply this extension in a self-consistent way with the NUBEAM module, which is included in the TRANSP code, are also discussed. Work supported by US DOE Contracts # DE-FC02-01ER54648 and DE-AC02-09CH11466.

Nonlinear dynamic macromodeling techniques for audio systems

NASA Astrophysics Data System (ADS)

Ogrodzki, Jan; Bieńkowski, Piotr

2015-09-01

This paper develops a modelling method and a models identification technique for the nonlinear dynamic audio systems. Identification is performed by means of a behavioral approach based on a polynomial approximation. This approach makes use of Discrete Fourier Transform and Harmonic Balance Method. A model of an audio system is first created and identified and then it is simulated in real time using an algorithm of low computational complexity. The algorithm consists in real time emulation of the system response rather than in simulation of the system itself. The proposed software is written in Python language using object oriented programming techniques. The code is optimized for a multithreads environment.

An electron diffraction study of alkali chloride vapors

NASA Technical Reports Server (NTRS)

Mawhorter, R. J.; Fink, M.; Hartley, J. G.

1985-01-01

A study of monomers and dimers of the four alkali chlorides NaCl, KCl, RbCl, and CsCl in the vapor phase using the counting method of high energy electron diffraction is reported. Nozzle temperatures from 850-960 K were required to achieve the necessary vapor pressures of approximately 0.01 torr. Using harmonic calculations for the monomer and dimer 1 values, a consistent set of structures for all four molecules was obained. The corrected monomer distances reproduce the microwave values very well. The experiment yields information on the amount of dimer present in the vapor, and these results are compared with thermodynamic values.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

Generation of Crystal-Structure Transverse Patterns via a Self-Frequency-Doubling Laser

PubMed Central

Yu, Haohai; Zhang, Huaijin; Wang, Yicheng; Wang, Zhengping; Wang, Jiyang; Petrov, V.

2013-01-01

Two-dimensional (2D) visible crystal-structure patterns analogous to the quantum harmonic oscillator (QHO) have been experimentally observed in the near- and far-fields of a self-frequency-doubling (SFD) microchip laser. Different with the fundamental modes, the localization of the SFD light is changed with the propagation. Calculation based on Hermite-Gaussian (HG) functions and second harmonic generation theory reproduces well the patterns both in the near- and far-field which correspond to the intensity distribution in coordinate and momentum spaces, respectively. Considering the analogy of wave functions of the transverse HG mode and 2D harmonic oscillator, we propose that the simple monolithic SFD lasers can be used for developing of new materials and devices and testing 2D quantum mechanical theories. PMID:23336067

Generation of crystal-structure transverse patterns via a self-frequency-doubling laser.

PubMed

Yu, Haohai; Zhang, Huaijin; Wang, Yicheng; Wang, Zhengping; Wang, Jiyang; Petrov, V

2013-01-01

Two-dimensional (2D) visible crystal-structure patterns analogous to the quantum harmonic oscillator (QHO) have been experimentally observed in the near- and far-fields of a self-frequency-doubling (SFD) microchip laser. Different with the fundamental modes, the localization of the SFD light is changed with the propagation. Calculation based on Hermite-Gaussian (HG) functions and second harmonic generation theory reproduces well the patterns both in the near- and far-field which correspond to the intensity distribution in coordinate and momentum spaces, respectively. Considering the analogy of wave functions of the transverse HG mode and 2D harmonic oscillator, we propose that the simple monolithic SFD lasers can be used for developing of new materials and devices and testing 2D quantum mechanical theories.

Extraction of small boat harmonic signatures from passive sonar.

PubMed

Ogden, George L; Zurk, Lisa M; Jones, Mark E; Peterson, Mary E

2011-06-01

This paper investigates the extraction of acoustic signatures from small boats using a passive sonar system. Noise radiated from a small boats consists of broadband noise and harmonically related tones that correspond to engine and propeller specifications. A signal processing method to automatically extract the harmonic structure of noise radiated from small boats is developed. The Harmonic Extraction and Analysis Tool (HEAT) estimates the instantaneous fundamental frequency of the harmonic tones, refines the fundamental frequency estimate using a Kalman filter, and automatically extracts the amplitudes of the harmonic tonals to generate a harmonic signature for the boat. Results are presented that show the HEAT algorithms ability to extract these signatures. © 2011 Acoustical Society of America

Self-Channelling of a Short Laser Pulse at Relativistic Intensity in Near Critical Underdense Plasma

NASA Astrophysics Data System (ADS)

Willi, O.; Borghesi, M.; MacKinnon, A. J.; Barringer, L.; Gaillard, R.; Meyer, C.; Gizzi, L.; Pukhov, A.; Meyer-Ter-Vehn, J.

1996-11-01

Self channelling of a picosecond pulse at relativistic intensities has been observed in near critical underdense plasmas. The plasma was preformed by laser heating of a thin film. The interaction pulse (1-3 ps duration, 1.054 μm) was focused onto the plasma at irradiances above 5 × 10^18 W/cm^2. Self-channelling of the pulse was detected via second harmonic and optical probe measurements. Intense, localised 2ω emission suggests the formation of channel structures of less than 5 μm in diameter, extending for several Rayleigh lengths. The temporal evolution of the electron density profile across the channel was measured via interferometry with picosecond temporal resolution. PIC code simulations, performed for the conditions of the experiment, predict the formation of similar channel structures. In this model, in addition to relativistic and ponderomotive self-focusing mechanisms, pinching by large self-generated magnetic fields also contributes to the single channel formation. Measurements of magnetic fields were also performed that seem to be consistent with the computational model.

Wentzel-Kramers-Brillouin method in the Bargmann representation. [of quantum mechanics

NASA Technical Reports Server (NTRS)

Voros, A.

1989-01-01

It is demonstrated that the Bargmann representation of quantum mechanics is ideally suited for semiclassical analysis, using as an example the WKB method applied to the bound-state problem in a single well of one degree of freedom. For the harmonic oscillator, this WKB method trivially gives the exact eigenfunctions in addition to the exact eigenvalues. For an anharmonic well, a self-consistent variational choice of the representation greatly improves the accuracy of the semiclassical ground state. Also, a simple change of scale illuminates the relationship of semiclassical versus linear perturbative expansions, allowing a variety of multidimensional extensions.

Three-Dimensional Visualization of Wave Functions for Rotating Molecule: Plot of Spherical Harmonics

ERIC Educational Resources Information Center

Nagaoka, Shin-ichi; Teramae, Hiroyuki; Nagashima, Umpei

2013-01-01

At an early stage of learning quantum chemistry, undergraduate students usually encounter the concepts of the particle in a box, the harmonic oscillator, and then the particle on a sphere. Rotational levels of a diatomic molecule can be well approximated by the energy levels of the particle on a sphere. Wave functions for the particle in a…

78 FR 64043 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing of Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-25

... Amend the Quantitative Continued Listing Standards Applicable to Companies Listed Under Sections 102.01C... Proposed Rule Change The Exchange proposes to harmonize the quantitative continued listing standards... Proposed Rule Change 1. Purpose The Exchange proposes to harmonize the quantitative continued listing...

Tripod self-assembled monolayer on Au(111) prepared by reaction of hydroxyl-terminated alkylthiols with SiCl4.

PubMed

Ichimura, Andrew S; Lew, Wanda; Allara, David L

2008-03-18

Infrared reflection spectroscopy (IRS), single wavelength ellipsometry, and density functional theory were used to elucidate the structure of a molecular tripod self-assembled monolayer (SAM) on polycrystalline gold{111} substrates. The tripod SAM was formed by the reaction of SiCl4 with a densely packed monolayer of 2-mercaptoethanol, 6-mercaptohexanol, and 16-mercaptohexadecanol under inert atmosphere. After reaction with SiCl4, IRS spectra show an intense absorption at approximately 1112 cm(-1) that is attributed to Si-O-C asymmetric stretching vibration of a molecular tripod structure. Harmonic vibrational frequencies computed at the B3LYP/6-311+g** level of theory for the mercaptoethanol tripod SAM closely match the experimental IRS spectra, giving further support for the tripod structure. When rinsed with methanol or water, the Si-Cl-terminated SAM becomes capped with Si-OMe or Si-OH. The silanol-terminated tripod SAM is expected to find use in the preparation of thin zeolite and silica films on gold substrates.

Harmonic generation and parametric decay in the ion cyclotron frequency range

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

Skiff, F.N.; Wong, K.L.; Ono, M.

1984-06-01

Harmonic generation and parametric decay are examined in a toroidal ACT-I plasma using electrostatic plate antennas. The harmonic generation, which is consistent with sheath rectification, is sufficiently strong that the nonlinearly generated harmonic modes themselves decay parametrically. Resonant and nonresonant parametric decay of the second harmonic are observed and compared with uniform pump theory. Resonant decay of lower hybrid waves into lower hybrid waves and slow ion cyclotron waves is seen for the first time. Surprisingly, the decay processes are nonlinearly saturated, indicating absolute instability.

Phase Coupling Between Spectral Components of Collapsing Langmuir Solitons in Solar Type III Radio Bursts

NASA Technical Reports Server (NTRS)

Thejappa, G.; MacDowall, R. J.; Bergamo, M.

2012-01-01

We present the high time resolution observations of one of the Langmuir wave packets obtained in the source region of a solar type III radio burst. This wave packet satisfies the threshold condition of the supersonic modulational instability, as well as the criterion of a collapsing Langmuir soliton, i.e., the spatial scale derived from its peak intensity is less than that derived from its short time scale. The spectrum of t his wave packet contains an intense spectral peak at local electron plasma frequency, f(sub pe) and relatively weaker peaks at 2f(sub pe) and 3f(sub pe). We apply the wavelet based bispectral analysis technique on this wave packet and compute the bicoherence between its spectral components. It is found that the bicoherence exhibits two peaks at (approximately f(sub pe), approximately f(sub pe)) and (approximately f(sub pe) approximately 2f(sub pe)), which strongly suggest that the spectral peak at 2f(sub pe) probably corresponds to the second harmonic radio emission, generated as a result of the merging of antiparallel propagating Langmuir waves trapped in the collapsing Langmuir soliton, and, the spectral peak at 3f(sub pe) probably corresponds to the third harmonic radio emission, generated as a result of merging of a trapped Langmuir wave and a second harmonic electromagnetic wave.

High-order-harmonic generation from H2+ molecular ions near plasmon-enhanced laser fields

NASA Astrophysics Data System (ADS)

Yavuz, I.; Tikman, Y.; Altun, Z.

2015-08-01

Simulations of plasmon-enhanced high-order-harmonic generation are performed for a H2+ molecular cation near the metallic nanostructures. We employ the numerical solution of the time-dependent Schrödinger equation in reduced coordinates. We assume that the main axis of H2+ is aligned perfectly with the polarization direction of the plasmon-enhanced field. We perform systematic calculations on plasmon-enhanced harmonic generation based on an infinite-mass approximation, i.e., pausing nuclear vibrations. Our simulations show that molecular high-order-harmonic generation from plasmon-enhanced laser fields is possible. We observe the dispersion of a plateau of harmonics when the laser field is plasmon enhanced. We find that the maximum kinetic energy of the returning electron follows 4 Up . We also find that when nuclear vibrations are enabled, the efficiency of the harmonics is greatly enhanced relative to that of static nuclei. However, the maximum kinetic energy 4 Up is largely maintained.

Analysing Harmonic Motions with an iPhone's Magnetometer

ERIC Educational Resources Information Center

Yavuz, Ahmet; Temiz, Burak Kagan

2016-01-01

In this paper, we propose an experiment for analysing harmonic motion using an iPhone's (or iPad's) magnetometer. This experiment consists of the detection of magnetic field variations obtained from an iPhone's magnetometer sensor. A graph of harmonic motion is directly displayed on the iPhone's screen using the "Sensor Kinetics"…

Professional Military Development of Major General Ernest N. Harmon

DTIC Science & Technology

2008-06-13

group’s issues impressed Harmon. Years later Harmon explained that, “It struck me that teen -age Iowa farm boys might know more about soil content...their vandalism consisted only of giving a drop-kick treatment to a few posted signs. I thought a court-martial was excessive for a bit of g the

Tidal Asteroseismology

NASA Astrophysics Data System (ADS)

Burkart, Joshua

2012-01-01

The recently discovered Kepler system KOI-54 is a face-on eccentric binary consisting of two similar A stars. Its lightcurve exhibits 20 tidally excited pulsations at perfect harmonics of the orbital frequency, and another 10 nonharmonic pulsations. Analysis of such data is a new form of asteroseismology in which oscillation amplitudes and phases rather than frequencies contain information that can be mined to constrain stellar properties. I will discuss the physics of mode excitation and the range of harmonics expected to be observed. I will then show the results of numerical modeling of the pulsation spectrum, using a nonadiabatic stellar oscillation code including rotation in the "traditional approximation", which qualitatively reproduce the observations. I will discuss the evolutionary history of the KOI-54 system, and will show that the system is likely in a state of stochastic dynamical pseudosynchronization with stellar spin periods of 1.5 days, significantly faster than the classical theoretical prediction of 2.5 days. Time permitting, I will also address the nonharmonic pulsations observed in KOI-54, and show that they can be produced by nonlinear three-mode coupling.

Branch-Based Model for the Diameters of the Pulmonary Airways: Accounting for Departures From Self-Consistency and Registration Errors

PubMed Central

Neradilek, Moni B.; Polissar, Nayak L.; Einstein, Daniel R.; Glenny, Robb W.; Minard, Kevin R.; Carson, James P.; Jiao, Xiangmin; Jacob, Richard E.; Cox, Timothy C.; Postlethwait, Edward M.; Corley, Richard A.

2017-01-01

We examine a previously published branch-based approach for modeling airway diameters that is predicated on the assumption of self-consistency across all levels of the tree. We mathematically formulate this assumption, propose a method to test it and develop a more general model to be used when the assumption is violated. We discuss the effect of measurement error on the estimated models and propose methods that take account of error. The methods are illustrated on data from MRI and CT images of silicone casts of two rats, two normal monkeys, and one ozone-exposed monkey. Our results showed substantial departures from self-consistency in all five subjects. When departures from self-consistency exist, we do not recommend using the self-consistency model, even as an approximation, as we have shown that it may likely lead to an incorrect representation of the diameter geometry. The new variance model can be used instead. Measurement error has an important impact on the estimated morphometry models and needs to be addressed in the analysis. PMID:22528468

Nonequilibrium self-energy functional theory

NASA Astrophysics Data System (ADS)

Hofmann, Felix; Eckstein, Martin; Arrigoni, Enrico; Potthoff, Michael

2013-10-01

The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by starting from a reformulation of the original equilibrium theory in terms of double-time Green's functions on the Keldysh-Matsubara contour. With the help of a generalized Luttinger-Ward functional, we construct a functional Ω̂[Σ] which is stationary at the physical (nonequilibrium) self-energy Σ and which yields the grand potential of the initial thermal state Ω at the physical point. Nonperturbative approximations can be defined by specifying a reference system that serves to generate trial self-energies. These self-energies are varied by varying the reference system's one-particle parameters on the Keldysh-Matsubara contour. In the case of thermal equilibrium, this approach reduces to the conventional SFT. Contrary to the equilibrium theory, however, “unphysical” variations, i.e., variations that are different on the upper and the lower branches of the Keldysh contour, must be considered to fix the time dependence of the optimal physical parameters via the variational principle. Functional derivatives in the nonequilibrium SFT Euler equation are carried out analytically to derive conditional equations for the variational parameters that are accessible to a numerical evaluation via a time-propagation scheme. Approximations constructed by means of the nonequilibrium SFT are shown to be inherently causal, internally consistent, and to respect macroscopic conservation laws resulting from gauge symmetries of the Hamiltonian. This comprises the nonequilibrium dynamical mean-field theory but also dynamical-impurity and variational-cluster approximations that are specified by reference systems with a finite number of degrees of freedom. In this way, nonperturbative and consistent approximations can be set up, the numerical evaluation of which is accessible to an exact-diagonalization approach.

Influence of scattering processes on electron quantum states in nanowires

PubMed Central

Galenchik, Vadim; Borzdov, Andrei; Borzdov, Vladimir; Komarov, Fadei

2007-01-01

In the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternativeper seto the Fock approximation for the self-energy approach based on Green’s function formalism. However this approach is free of mathematical difficulties typical to the Fock approximation. Moreover, the developed method is simpler than the Fock approximation from the computational point of view. Using the approximation of stable one-particle quantum states it is proved that the electron scattering processes determine the dependence of electron energy versus its wave vector.

Approximating high angular resolution apparent diffusion coefficient profiles using spherical harmonics under BiGaussian assumption

NASA Astrophysics Data System (ADS)

Cao, Ning; Liang, Xuwei; Zhuang, Qi; Zhang, Jun

2009-02-01

Magnetic Resonance Imaging (MRI) techniques have achieved much importance in providing visual and quantitative information of human body. Diffusion MRI is the only non-invasive tool to obtain information of the neural fiber networks of the human brain. The traditional Diffusion Tensor Imaging (DTI) is only capable of characterizing Gaussian diffusion. High Angular Resolution Diffusion Imaging (HARDI) extends its ability to model more complex diffusion processes. Spherical harmonic series truncated to a certain degree is used in recent studies to describe the measured non-Gaussian Apparent Diffusion Coefficient (ADC) profile. In this study, we use the sampling theorem on band-limited spherical harmonics to choose a suitable degree to truncate the spherical harmonic series in the sense of Signal-to-Noise Ratio (SNR), and use Monte Carlo integration to compute the spherical harmonic transform of human brain data obtained from icosahedral schema.

Localized, Non-Harmonic Active Flap Motions for Low Frequency In-Plane Rotor Noise Reduction

NASA Technical Reports Server (NTRS)

Sim, Ben W.; Potsdam, Mark; Kitaplioglu, Cahit; LeMasurier, Philip; Lorber, Peter; Andrews, Joseph

2012-01-01

A first-of-its-kind demonstration of the use of localized, non-harmonic active flap motions, for suppressing low frequency, in-plane rotor noise, is reported in this paper. Operational feasibility is verified via testing of the full-scale AATD/Sikorsky/UTRC active flap demonstration rotor in the NFAC's 40- by 80-Foot anechoic wind tunnel. Effectiveness of using localized, non-harmonic active flap motions are compared to conventional four-per-rev harmonic flap motions, and also active flap motions derived from closed-loop acoustics implementations. All three approaches resulted in approximately the same noise reductions over an in-plane three-by-three microphone array installed forward and near in-plane of the rotor in the nearfield. It is also reported that using an active flap in this localized, non-harmonic manner, resulted in no more that 2% rotor performance penalty, but had the tendency to incur higher hub vibration levels.

Thermally and electrically controllable multiple high harmonics generation by harmonically driven quasi-two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Maglevanny, I. I.; Smolar, V. A.; Karyakina, T. I.

2018-06-01

In this paper, we consider the activation processes in nonlinear meta-stable system based on a lateral (quasi-two-dimensional) superlattice and study the dynamics of such a system externally driven by a harmonic force. The internal control parameters are the longitudinal applied electric field and the sample temperature. The spontaneous transverse electric field is considered as an order parameter. The forced violations of order parameter are considered as a response of a system to periodic driving. We investigate the cooperative effects of self-organization and high harmonic forcing from the viewpoint of catastrophe theory and show the possibility of generation of third and higher odd harmonics in output signal that lead to distortion of its wave front. A higher harmonics detection strategy is further proposed and explained in detail by exploring the influences of system parameters on the response output of the system that are discussed through numerical simulations.

Self-consistent phonon theory of the crystallization and elasticity of attractive hard spheres.

PubMed

Shin, Homin; Schweizer, Kenneth S

2013-02-28

We propose an Einstein-solid, self-consistent phonon theory for the crystal phase of hard spheres that interact via short-range attractions. The approach is first tested against the known behavior of hard spheres, and then applied to homogeneous particles that interact via short-range square well attractions and the Baxter adhesive hard sphere model. Given the crystal symmetry, packing fraction, and strength and range of attractive interactions, an effective harmonic potential experienced by a particle confined to its Wigner-Seitz cell and corresponding mean square vibrational amplitude are self-consistently calculated. The crystal free energy is then computed and, using separate information about the fluid phase free energy, phase diagrams constructed, including a first-order solid-solid phase transition and its associated critical point. The simple theory qualitatively captures all the many distinctive features of the phase diagram (critical and triple point, crystal-fluid re-entrancy, low-density coexistence curve) as a function of attraction range, and overall is in good semi-quantitative agreement with simulation. Knowledge of the particle localization length allows the crystal shear modulus to be estimated based on elementary ideas. Excellent predictions are obtained for the hard sphere crystal. Expanded and condensed face-centered cubic crystals are found to have qualitatively different elastic responses to varying attraction strength or temperature. As temperature increases, the expanded entropic solid stiffens, while the energy-controlled, fully-bonded dense solid softens.

Role of initial coherence in the generation of harmonics and sidebands from a strongly driven two-level atom

NASA Astrophysics Data System (ADS)

Gauthey, F. I.; Keitel, C. H.; Knight, P. L.; Maquet, A.

1995-07-01

We investigate the coherent and incoherent contributions of the scattering spectrum of strongly driven two-level atoms as a function of the initial preparation of the atomic system. The initial ``phasing'' of the coherent superposition of the excited and ground states is shown to influence strongly the generation of both harmonics and hyper-Raman lines. In particular, we point out conditions under which harmonic generation can be inhibited at the expense of the hyper-Raman lines. Our numerical findings are supported by approximate analytical evaluation in the dressed state picture.

An algebraic cluster model based on the harmonic oscillator basis

NASA Technical Reports Server (NTRS)

Levai, Geza; Cseh, J.

1995-01-01

We discuss the semimicroscopic algebraic cluster model introduced recently, in which the internal structure of the nuclear clusters is described by the harmonic oscillator shell model, while their relative motion is accounted for by the Vibron model. The algebraic formulation of the model makes extensive use of techniques associated with harmonic oscillators and their symmetry group, SU(3). The model is applied to some cluster systems and is found to reproduce important characteristics of nuclei in the sd-shell region. An approximate SU(3) dynamical symmetry is also found to hold for the C-12 + C-12 system.

The conjecture concerning time variations in the solar neutrino flux

NASA Technical Reports Server (NTRS)

Haubold, H. J.; Gerth, E.

1985-01-01

The results of the Fourier transformation of the unequally-spaced time series of the recorded Ar-37 production rate of the solar neutrino experiment (runs 18 to 80, 1970 to 1983) are reviewed. Significance criteria for every period discovered by the harmonic analysis are determined. A Fourier synthesis of certain discovered harmonics are performed. It seems that the solar neutrino flux increases shock-like with a period of approximately 8.3 years and after that breaks down. Possible connections between the periods found by the harmonic analysis and several observed phenomena on the solar surface are indicated.

Testing strong-segregation theory against self-consistent-field theory for block copolymer melts

NASA Astrophysics Data System (ADS)

Matsen, M. W.

2001-06-01

We introduce a highly efficient self-consistent-field theory (SCFT) method for examining the cylindrical and spherical block copolymer morphologies using a standard unit cell approximation (UCA). The method is used to calculate the classical diblock copolymer phase boundaries deep into the strong-segregation regime, where they can be compared with recent improvements to strong-segregation theory (SST). The comparison suggests a significant discrepancy between the two theories indicating that our understanding of strongly stretched polymer brushes is still incomplete.

Self-consistent models for Coulomb-heated X-ray pulsar atmospheres

NASA Technical Reports Server (NTRS)

Harding, A. K.; Kirk, J. G.; Galloway, D. J.; Meszaros, P.

1984-01-01

Calculations of accreting magnetized neutron star atmospheres heated by the gradual deceleration of Protons via Coulomb collisions are presented. Self consistent determinations of the temperature and density structure for different accretion rates are made by assuming hydrostatic equilibrium and energy balance, coupled with radiative transfer. The full radiative transfer in two polarizations, using magnetic cross sections but with cyclotron resonance effects treated approximately, is carried out in the inhomogeneous atmospheres. Previously announced in STAR as N84-12012

Self-consistent mean-field approach to the statistical level density in spherical nuclei

NASA Astrophysics Data System (ADS)

Kolomietz, V. M.; Sanzhur, A. I.; Shlomo, S.

2018-06-01

A self-consistent mean-field approach within the extended Thomas-Fermi approximation with Skyrme forces is applied to the calculations of the statistical level density in spherical nuclei. Landau's concept of quasiparticles with the nucleon effective mass and the correct description of the continuum states for the finite-depth potentials are taken into consideration. The A dependence and the temperature dependence of the statistical inverse level-density parameter K is obtained in a good agreement with experimental data.

Towards a unification of the hierarchical reference theory and the self-consistent Ornstein-Zernike approximation.

PubMed

Reiner, A; Høye, J S

2005-12-01

The hierarchical reference theory and the self-consistent Ornstein-Zernike approximation are two liquid state theories that both furnish a largely satisfactory description of the critical region as well as phase coexistence and the equation of state in general. Furthermore, there are a number of similarities that suggest the possibility of a unification of both theories. As a first step towards this goal, we consider the problem of combining the lowest order gamma expansion result for the incorporation of a Fourier component of the interaction with the requirement of consistency between internal and free energies, leaving aside the compressibility relation. For simplicity, we restrict ourselves to a simplified lattice gas that is expected to display the same qualitative behavior as more elaborate models. It turns out that the analytically tractable mean spherical approximation is a solution to this problem, as are several of its generalizations. Analysis of the characteristic equations shows the potential for a practical scheme and yields necessary conditions that any closure to the Ornstein-Zernike relation must fulfill for the consistency problem to be well posed and to have a unique differentiable solution. These criteria are expected to remain valid for more general discrete and continuous systems, even if consistency with the compressibility route is also enforced where possible explicit solutions will require numerical evaluations.

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark.

PubMed

Liao, Peilin; Carter, Emily A

2011-09-07

Quantitative characterization of low-lying excited electronic states in materials is critical for the development of solar energy conversion materials. The many-body Green's function method known as the GW approximation (GWA) directly probes states corresponding to photoemission and inverse photoemission experiments, thereby determining the associated band structure. Several versions of the GW approximation with different levels of self-consistency exist in the field. While the GWA based on density functional theory (DFT) works well for conventional semiconductors, less is known about its reliability for strongly correlated semiconducting materials. Here we present a systematic study of the GWA using hematite (α-Fe(2)O(3)) as the benchmark material. We analyze its performance in terms of the calculated photoemission/inverse photoemission band gaps, densities of states, and dielectric functions. Overall, a non-self-consistent G(0)W(0) using input from DFT+U theory produces physical observables in best agreement with experiments. This journal is © the Owner Societies 2011

Two atoms in an anisotropic harmonic trap

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

Idziaszek, Z.; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, T.

2005-05-15

We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schroedinger equation exactly, discussing the limits of quasi-one-and quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of tight traps and large scattering lengths.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

PubMed

Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

2007-06-14

The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third and fourth energy derivatives), except for a few weak combination bands which were dominated by the anharmonic tensor contributions.

Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions

NASA Astrophysics Data System (ADS)

Daněček, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bouř, Petr

2007-06-01

The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800cm-1) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third and fourth energy derivatives), except for a few weak combination bands which were dominated by the anharmonic tensor contributions.

Gate-controlled current and inelastic electron tunneling spectrum of benzene: a self-consistent study.

PubMed

Liang, Y Y; Chen, H; Mizuseki, H; Kawazoe, Y

2011-04-14

We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.

Flow harmonics from self-consistent particlization of a viscous fluid

NASA Astrophysics Data System (ADS)

Wolff, Zack; Molnar, Denes

2017-10-01

The quantitative extraction of quark-gluon plasma (QGP) properties from heavy-ion data, such as its specific shear viscosity η /s , typically requires comparison to viscous hydrodynamic or "hybrid" hydrodynamics + transport simulations. In either case, one has to convert the fluid to hadrons, yet without additional theory input the conversion is ambiguous for dissipative fluids. Here, shear viscous phase-space corrections calculated using linearized transport theory are applied in Cooper-Frye freeze-out to quantify the effects on anisotropic flow coefficients vn(pT) at the energies available at both the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider. Expanding upon our previous flow harmonics studies [D. Molnar and Z. Wolff, Phys. Rev. C 95, 024903 (2017), 10.1103/PhysRevC.95.024903; Z. Wolff and D. Molnar, J. Phys.: Conf. Ser. 535, 012020 (2014), 10.1088/1742-6596/535/1/012020], we calculate pion and proton v2(pT) , v4(pT) , and v6(pT) , but here we incorporate a hadron gas that is chemically frozen below a temperature of 175 MeV and use hypersurfaces from realistic viscous hydrodynamic simulations. For additive quark model cross sections and relative phase-space corrections with p3 /2 momentum dependence rather than the quadratic Grad form, we find at moderately high transverse momentum noticeably higher v4(pT) and v6(pT) for protons than for pions. In addition, the value of η /s deduced from elliptic flow data differs by nearly 50% from the value extracted using the naive "democratic Grad" form of freeze-out distributions. To facilitate the use of the self-consistent viscous corrections calculated here in hydrodynamic and hybrid calculations, we also present convenient parametrizations of the corrections for the various hadron species.

A nonlinear energy sink with an energy harvester: Harmonically forced responses

NASA Astrophysics Data System (ADS)

Kremer, Daniel; Liu, Kefu

2017-12-01

This study intends to achieve simultaneous vibration suppression and energy harvesting using a variant form of nonlinear energy sink (NES). The proposed apparatus is not a true NES as its spring is not essentially nonlinear. In a previous study [22] (Journal of Sound and Vibration, 333 (20) (2014)), it has been shown that the apparatus demonstrates the transient behaviors similar to those of the NES. As a sequel, the present paper focuses on harmonically forced responses of the system. First, the approximate solutions of steady state responses are derived. Using the approximate solutions, the steady state behaviors are investigated by using the numerical continuation method. This is followed by an experimental study. The study has shown that under harmonic excitation, the proposed apparatus functions similarly to the NES with the typical behaviors such as strongly modulated responses, amplitude jumping, excitation level dependence, etc. Overall, the apparatus meets the design objectives: the vibration suppression and energy harvesting in a broadband manner.

Equivalent source modeling of the core magnetic field using magsat data

NASA Technical Reports Server (NTRS)

Mayhew, M. A.; Estes, R. H.

1983-01-01

Experiments are carried out on fitting the main field using different numbers of equivalent sources arranged in equal area at fixed radii at and inside the core-mantle boundary. In fixing the radius for a given series of runs, the convergence problems that result from the extreme nonlinearity of the problem when dipole positions are allowed to vary are avoided. Results are presented from a comparison between this approach and the standard spherical harmonic approach for modeling the main field in terms of accuracy and computational efficiency. The modeling of the main field with an equivalent dipole representation is found to be comparable to the standard spherical harmonic approach in accuracy. The 32 deg dipole density (42 dipoles) corresponds approximately to an eleventh degree/order spherical harmonic expansion (143 parameters), whereas the 21 dipole density (92 dipoles) corresponds to approximately a seventeenth degree and order expansion (323 parameters). It is pointed out that fixing the dipole positions results in rapid convergence of the dipole solutions for single-epoch models.

Theoretical Characterization of Visual Signatures and Calculation of Approximate Global Harmonic Frequency Scaling Factors

NASA Astrophysics Data System (ADS)

Kashinski, D. O.; Nelson, R. G.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

2016-05-01

We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled harmonic frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). Calculation of approximate global harmonic frequency scaling factors for specific DFT functionals is also in progress. A full statistical analysis and reliability assessment of computational results is currently underway. Work supported by the ARL, DoD-HPCMP, and USMA.

The closure approximation in the hierarchy equations.

NASA Technical Reports Server (NTRS)

Adomian, G.

1971-01-01

The expectation of the solution process in a stochastic operator equation can be obtained from averaged equations only under very special circumstances. Conditions for validity are given and the significance and validity of the approximation in widely used hierarchy methods and the ?self-consistent field' approximation in nonequilibrium statistical mechanics are clarified. The error at any level of the hierarchy can be given and can be avoided by the use of the iterative method.

Aharonov-Casher effect and quantum transport in graphene based nano rings: A self-consistent Born approximation

NASA Astrophysics Data System (ADS)

Ghaderzadeh, A.; Rahbari, S. H. Ebrahimnazhad; Phirouznia, A.

2018-03-01

In this study, Rashba coupling induced Aharonov-Casher effect in a graphene based nano ring is investigated theoretically. The graphene based nano ring is considered as a central device connected to semi-infinite graphene nano ribbons. In the presence of the Rashba spin-orbit interaction, two armchair shaped edge nano ribbons are considered as semi-infinite leads. The non-equilibrium Green's function approach is utilized to obtain the quantum transport characteristics of the system. The relaxation and dephasing mechanisms within the self-consistent Born approximation is scrutinized. The Lopez-Sancho method is also applied to obtain the self-energy of the leads. We unveil that the non-equilibrium current of the system possesses measurable Aharonov-Casher oscillations with respect to the Rashba coupling strength. In addition, we have observed the same oscillations in dilute impurity regimes in which amplitude of the oscillations is shown to be suppressed as a result of the relaxations.

On the possibility of a place code for the low pitch of high-frequency complex tonesa

PubMed Central

Santurette, Sébastien; Dau, Torsten; Oxenham, Andrew J.

2012-01-01

Harmonics are considered unresolved when they interact with neighboring harmonics and cannot be heard out separately. Several studies have suggested that the pitch derived from unresolved harmonics is coded via temporal fine-structure cues emerging from their peripheral interactions. Such conclusions rely on the assumption that the components of complex tones with harmonic ranks down to at least 9 were indeed unresolved. The present study tested this assumption via three different measures: (1) the effects of relative component phase on pitch matches, (2) the effects of dichotic presentation on pitch matches, and (3) listeners' ability to hear out the individual components. No effects of relative component phase or dichotic presentation on pitch matches were found in the tested conditions. Large individual differences were found in listeners' ability to hear out individual components. Overall, the results are consistent with the coding of individual harmonic frequencies, based on the tonotopic activity pattern or phase locking to individual harmonics, rather than with temporal coding of single-channel interactions. However, they are also consistent with more general temporal theories of pitch involving the across-channel summation of information from resolved and/or unresolved harmonics. Simulations of auditory-nerve responses to the stimuli suggest potential benefits to a spatiotemporal mechanism. PMID:23231119

On the Application of Euler Deconvolution to the Analytic Signal

NASA Astrophysics Data System (ADS)

Fedi, M.; Florio, G.; Pasteka, R.

2005-05-01

In the last years papers on Euler deconvolution (ED) used formulations that accounted for the unknown background field, allowing to consider the structural index (N) an unknown to be solved for, together with the source coordinates. Among them, Hsu (2002) and Fedi and Florio (2002) independently pointed out that the use of an adequate m-order derivative of the field, instead than the field itself, allowed solving for both N and source position. For the same reason, Keating and Pilkington (2004) proposed the ED of the analytic signal. A function being analyzed by ED must be homogeneous but also harmonic, because it must be possible to compute its vertical derivative, as well known from potential field theory. Huang et al. (1995), demonstrated that analytic signal is a homogeneous function, but, for instance, it is rather obvious that the magnetic field modulus (corresponding to the analytic signal of a gravity field) is not a harmonic function (e.g.: Grant & West, 1965). Thus, it appears that a straightforward application of ED to the analytic signal is not possible because a vertical derivation of this function is not correct by using standard potential fields analysis tools. In this note we want to theoretically and empirically check what kind of error are caused in the ED by such wrong assumption about analytic signal harmonicity. We will discuss results on profile and map synthetic data, and use a simple method to compute the vertical derivative of non-harmonic functions measured on a horizontal plane. Our main conclusions are: 1. To approximate a correct evaluation of the vertical derivative of a non-harmonic function it is useful to compute it with finite-difference, by using upward continuation. 2. We found that the errors on the vertical derivative computed as if the analytic signal was harmonic reflects mainly on the structural index estimate; these errors can mislead an interpretation even though the depth estimates are almost correct. 3. Consistent estimates of depth and S.I. are instead obtained by using a finite-difference vertical derivative of the analytic signal. 4. Analysis of a case history confirms the strong error in the estimation of structural index if the analytic signal is treated as an harmonic function.

Approximate scaling properties of RNA free energy landscapes

NASA Technical Reports Server (NTRS)

Baskaran, S.; Stadler, P. F.; Schuster, P.

1996-01-01

RNA free energy landscapes are analysed by means of "time-series" that are obtained from random walks restricted to excursion sets. The power spectra, the scaling of the jump size distribution, and the scaling of the curve length measured with different yard stick lengths are used to describe the structure of these "time series". Although they are stationary by construction, we find that their local behavior is consistent with both AR(1) and self-affine processes. Random walks confined to excursion sets (i.e., with the restriction that the fitness value exceeds a certain threshold at each step) exhibit essentially the same statistics as free random walks. We find that an AR(1) time series is in general approximately self-affine on timescales up to approximately the correlation length. We present an empirical relation between the correlation parameter rho of the AR(1) model and the exponents characterizing self-affinity.

Enhancement of high-order harmonic generation by a two-color field: Influence of propagation effects

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

Schiessl, K.; Persson, E.; Burgdoerfer, J.

2006-11-15

Recent calculations of the response of a single atom subjected to a two-color laser pulse with the higher frequency being resonant with an excitation of the target atom revealed a significant enhancement of photoionization as well as high-order harmonic generation [K. Ishikawa, Phy. Rev. Lett. 91, 043002 (2003)]. We investigate the problem in the framework a fully quantum-mechanical pulse propagation algorithm and perform calculations for rare gases in the single-active-electron approximation. The enhancement of harmonic output compared to the corresponding one-color pulse remains intact for short propagation lengths, promising the feasibility of experimental realization. We also study weak second colorsmore » resonant via a two-photon transition where significant enhancements in harmonic yields can be observed as well.« less

Adaptive torque estimation of robot joint with harmonic drive transmission

NASA Astrophysics Data System (ADS)

Shi, Zhiguo; Li, Yuankai; Liu, Guangjun

2017-11-01

Robot joint torque estimation using input and output position measurements is a promising technique, but the result may be affected by the load variation of the joint. In this paper, a torque estimation method with adaptive robustness and optimality adjustment according to load variation is proposed for robot joint with harmonic drive transmission. Based on a harmonic drive model and a redundant adaptive robust Kalman filter (RARKF), the proposed approach can adapt torque estimation filtering optimality and robustness to the load variation by self-tuning the filtering gain and self-switching the filtering mode between optimal and robust. The redundant factor of RARKF is designed as a function of the motor current for tolerating the modeling error and load-dependent filtering mode switching. The proposed joint torque estimation method has been experimentally studied in comparison with a commercial torque sensor and two representative filtering methods. The results have demonstrated the effectiveness of the proposed torque estimation technique.

Compact double-bunch x-ray free electron lasers for fresh bunch self-seeding and harmonic lasing

DOE PAGES

Emma, C.; Feng, Y.; Nguyen, D. C.; ...

2017-03-03

This study presents a novel method to improve the longitudinal coherence, efficiency and maximum photon energy of x-ray free electron lasers (XFELs). The method is equivalent to having two separate concatenated XFELs. The first uses one bunch of electrons to reach the saturation regime, generating a high power self-amplified spontaneous emission x-ray pulse at the fundamental and third harmonic. The x-ray pulse is filtered through an attenuator/monochromator and seeds a different electron bunch in the second FEL, using the fundamental and/or third harmonic as an input signal. In our method we combine the two XFELs operating with two bunches, separatedmore » by one or more rf cycles, in the same linear accelerator. We discuss the advantages and applications of the proposed system for present and future XFELs.« less

Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.

PubMed

Lee, Dominic J

2014-06-01

In this paper we consider a physical system in which two DNA molecules braid about each other. The distance between the two molecular ends, on either side of the braid, is held at a distance much larger than supercoiling radius of the braid. The system is subjected to an external pulling force, and a moment that induces the braiding. In a model, developed for understanding such a system, we assume that each molecule can be divided into a braided and unbraided section. We also suppose that the DNA is nicked so that there is no constraint of the individual linking numbers of the molecules. Included in the model are steric and electrostatic interactions, thermal fluctuations of the braided and unbraided sections of the molecule, as well as the constraint on the braid linking (catenation) number. We compare two approximations used in estimating the free energy of the braided section. One is where the amplitude of undulations of one molecule with respect to the other is determined only by steric interactions. The other is a self-consistent determination of the mean-squared amplitude of these undulations. In this second approximation electrostatics should play an important role in determining this quantity, as suggested by physical arguments. We see that if the electrostatic interaction is sufficiently large there are indeed notable differences between the two approximations. We go on to test the self-consistent approximation-included in the full model-against experimental data for such a system, and we find good agreement. However, there seems to be a slight left-right-handed braid asymmetry in some of the experimental results. We discuss what might be the origin of this small asymmetry.

Auxiliary-fermion approach to critical fluctuations in the two-dimensional quantum antiferromagnetic Heisenberg model

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

Brinckmann, Jan; Woelfle, Peter

2004-11-01

The nearest-neighbor quantum antiferromagnetic (AF) Heisenberg model for spin-1/2 on a two-dimensional square lattice is studied in the auxiliary-fermion representation. Expressing spin operators by canonical fermionic particles requires a constraint on the fermion charge Q{sub i}=1 on each lattice site i, which is imposed approximately through the thermal average. The resulting interacting fermion system is first treated in mean-field theory (MFT), which yields an AF ordered ground state and spin waves in quantitative agreement with conventional spin-wave theory. At finite temperature a self-consistent approximation beyond mean field is required in order to fulfill the Mermin-Wagner theorem. We first discuss amore » fully self-consistent approximation, where fermions are renormalized due to fluctuations of their spin density, in close analogy to FLEX. While static properties like the correlation length, {xi}(T){proportional_to}exp(aJ/T), come out correctly, the dynamical response lacks the magnon-like peaks which would reflect the appearance of short-range order at low T. This drawback, which is caused by overdamping, is overcome in a 'minimal self-consistent approximation' (MSCA), which we derive from the equations of motion. The MSCA features dynamical scaling at small energy and temperature and is qualitatively correct both in the regime of order-parameter relaxation at long wavelengths {lambda}>{xi} and in the short-range-order regime at {lambda}<{xi}. We also discuss the impact of vertex corrections and the problem of pseudo-gap formation in the single-particle density of states due to long-range fluctuations. Finally we show that the (short-range) magnetic order in MFT and MSCA helps to fulfill the constraint on the local fermion occupancy.« less

Comparison of Fine Structures of Electron Cyclotron Harmonic Emissions in Aurora

NASA Astrophysics Data System (ADS)

Labelle, J. W.; Dundek, M.

2015-12-01

Recent discoveries of emissions at four and five times the electron cyclotron frequency in aurora occuring under daylit conditions motivated the modification of radio receivers at South Pole Station, Antarctica, to measure fine structure of such emissions during two consecutive austral summers, 2013-4 and 2014-5. The experiment recorded 347 emission events over 376 days of observation. The seasonal distribution of these events revealed that successively higher harmonics require higher solar zenith angles for occurrence, as expected if they are generated at locations where the upper hybrid frequency matches the cyclotron harmonic, which for higher harmonics requires higher electron densities which are associated with higher solar zenith angles. Detailed examination of 21 cases in which two harmonics occur simultaneously showed that only rarely, about ten percent of the time, are the frequencies of the fine structures of the emissions in exact integer ratio (e.g., 3:2, 4:3, or 5:4 depending on which combination of harmonics is observed). In the remaining approximately ninety percent of the cases, the higher harmonic occurred at a lower ratio than the appropriate integer ratio, as expected if the harmonics are generated independently at their separate matching conditions in the bottomside ionosphere, where the upper hybrid frequency increases with altitude while the gyroharmonics decrease with altitude. (The bottomside is the most likely source of the emissions, since from there the mode converted Z-modes have access to ground-level.) Taken together, these results suggest that the dominant mechanism for the higher harmonics is independent generation at locations where the upper hybrid frequency matches each harmonic, i.e., at a separate source altitude for each harmonic. Generation of higher harmonics through coalescence of lower harmonic waves explains at most a small minority of events.

Statistical mechanics of monatomic liquids

NASA Astrophysics Data System (ADS)

Wallace, Duane C.

1997-10-01

Two key experimental properties of elemental liquids, together with an analysis of the condensed-system potential-energy surface, lead us logically to the dynamical theory of monatomic liquids. Experimentally, the ion motional specific heat is approximately 3Nk for N ions, implying the normal modes of motion are approximately 3N independent harmonic oscillators. This implies the potential surface contains nearly harmonic valleys. The equilibrium configuration at the bottom of each valley is a ``structure.'' Structures are crystalline or amorphous, and amorphous structures can have a remnant of local crystal symmetry, or can be random. The random structures are by far the most numerous, and hence dominate the statistical mechanics of the liquid state, and their macroscopic properties are uniform over the structure class, for large-N systems. The Hamiltonian for any structural valley is the static structure potential, a sum of harmonic normal modes, and an anharmonic correction. Again from experiment, the constant-density entropy of melting contains a universal disordering contribution of NkΔ, suggesting the random structural valleys are of universal number wN, where lnw=Δ. Our experimental estimate for Δ is 0.80. In quasiharmonic approximation, the liquid theory for entropy agrees with experiment, for all currently analyzable experimental data at elevated temperatures, to within 1-2% of the total entropy. Further testable predictions of the theory are mentioned.

Quasilinear Line Broadened Model for Energetic Particle Transport

NASA Astrophysics Data System (ADS)

Ghantous, Katy; Gorelenkov, Nikolai; Berk, Herbert

2011-10-01

We present a self-consistent quasi-linear model that describes wave-particle interaction in toroidal geometry and computes fast ion transport during TAE mode evolution. The model bridges the gap between single mode resonances, where it predicts the analytically expected saturation levels, and the case of multiple modes overlapping, where particles diffuse across phase space. Results are presented in the large aspect ratio limit where analytic expressions are used for Fourier harmonics of the power exchange between waves and particles, . Implemention of a more realistic mode structure calculated by NOVAK code are also presented. This work is funded by DOE contract DE-AC02-09CH11466.

Weak solution concept and Galerkin's matrix for the exterior of an oblate ellipsoid of revolution in the representation of the Earth's gravity potential by buried masses

NASA Astrophysics Data System (ADS)

Holota, Petr; Nesvadba, Otakar

2017-04-01

The paper is motivated by the role of boundary value problems in Earth's gravity field studies. The discussion focuses on Neumann's problem formulated for the exterior of an oblate ellipsoid of revolution as this is considered a basis for an iteration solution of the linear gravimetric boundary value problem in the determination of the disturbing potential. The approach follows the concept of the weak solution and Galerkin's approximations are applied. This means that the solution of the problem is approximated by linear combinations of basis functions with scalar coefficients. The construction of Galerkin's matrix for basis functions generated by elementary potentials (point masses) is discussed. Ellipsoidal harmonics are used as a natural tool and the elementary potentials are expressed by means of series of ellipsoidal harmonics. The problem, however, is the summation of the series that represent the entries of Galerkin's matrix. It is difficult to reduce the number of summation indices since in the ellipsoidal case there is no analogue to the addition theorem known for spherical harmonics. Therefore, the straightforward application of series of ellipsoidal harmonics is complemented by deeper relations contained in the theory of ordinary differential equations of second order and in the theory of Legendre's functions. Subsequently, also hypergeometric functions and series are used. Moreover, within some approximations the entries are split into parts. Some of the resulting series may be summed relatively easily, apart from technical tricks. For the remaining series the summation was converted to elliptic integrals. The approach made it possible to deduce a closed (though approximate) form representation of the entries in Galerkin's matrix. The result rests on concepts and methods of mathematical analysis. In the paper it is confronted with a direct numerical approach applied for the implementation of Legendre's functions. The computation of the entries is more demanding in this case, but conceptually it avoids approximations. Finally, some specific features associated with function bases generated by elementary potentials in case the ellipsoidal solution domain are illustrated and discussed.

The complex planetary synchronization structure of the solar system

NASA Astrophysics Data System (ADS)

Scafetta, N.

2014-01-01

The complex planetary synchronization structure of the solar system, which since Pythagoras of Samos (ca. 570-495 BC) is known as the music of the spheres, is briefly reviewed from the Renaissance up to contemporary research. Copernicus' heliocentric model from 1543 suggested that the planets of our solar system form a kind of mutually ordered and quasi-synchronized system. From 1596 to 1619 Kepler formulated preliminary mathematical relations of approximate commensurabilities among the planets, which were later reformulated in the Titius-Bode rule (1766-1772), which successfully predicted the orbital position of Ceres and Uranus. Following the discovery of the ~ 11 yr sunspot cycle, in 1859 Wolf suggested that the observed solar variability could be approximately synchronized with the orbital movements of Venus, Earth, Jupiter and Saturn. Modern research has further confirmed that (1) the planetary orbital periods can be approximately deduced from a simple system of resonant frequencies; (2) the solar system oscillates with a specific set of gravitational frequencies, and many of them (e.g., within the range between 3 yr and 100 yr) can be approximately constructed as harmonics of a base period of ~ 178.38 yr; and (3) solar and climate records are also characterized by planetary harmonics from the monthly to the millennial timescales. This short review concludes with an emphasis on the contribution of the author's research on the empirical evidences and physical modeling of both solar and climate variability based on astronomical harmonics. The general conclusion is that the solar system works as a resonator characterized by a specific harmonic planetary structure that also synchronizes the Sun's activity and the Earth's climate. The special issue Pattern in solar variability, their planetary origin and terrestrial impacts (Mörner et al., 2013) further develops the ideas about the planetary-solar-terrestrial interaction with the personal contribution of 10 authors.

Flapping response characteristics of hingeless rotor blades by a gereralized harmonic balance method

NASA Technical Reports Server (NTRS)

Peters, D. A.; Ormiston, R. A.

1975-01-01

Linearized equations of motion for the flapping response of flexible rotor blades in forward flight are derived in terms of generalized coordinates. The equations are solved using a matrix form of the method of linear harmonic balance, yielding response derivatives for each harmonic of the blade deformations and of the hub forces and moments. Numerical results and approximate closed-form expressions for rotor derivatives are used to illustrate the relationships between rotor parameters, modeling assumptions, and rotor response characteristics. Finally, basic hingeless rotor response derivatives are presented in tabular and graphical form for a wide range of configuration parameters and operating conditions.

Modified harmonic balance method for the solution of nonlinear jerk equations

NASA Astrophysics Data System (ADS)

Rahman, M. Saifur; Hasan, A. S. M. Z.

2018-03-01

In this paper, a second approximate solution of nonlinear jerk equations (third order differential equation) can be obtained by using modified harmonic balance method. The method is simpler and easier to carry out the solution of nonlinear differential equations due to less number of nonlinear equations are required to solve than the classical harmonic balance method. The results obtained from this method are compared with those obtained from the other existing analytical methods that are available in the literature and the numerical method. The solution shows a good agreement with the numerical solution as well as the analytical methods of the available literature.

High-power continuous-wave tunable 544- and 272-nm beams based on a diode-oscillator fiber-amplifier for calcium spectroscopy

NASA Astrophysics Data System (ADS)

Ko, Kwang-Hoon; Kim, Yonghee; Park, Hyunmin; Cha, Yong-Ho; Kim, Taek-Soo; Lee, Lim; Lim, Gwon; Han, Jaemin; Ko, Kwang-Hee; Jeong, Do-Young

2015-08-01

Continuous-wave single-frequency tunable 544- and 272-nm beams have been demonstrated by the second- and fourth-harmonic conversions of a 1088-nm fundamental beam from a diode-oscillator fiber-amplifier. The single-pass second-harmonic generation with a MgO-doped periodically poled stoichiometric LiTaO3 crystal and the external-cavity frequency-doubling technique with a bulk BBO crystal were employed to achieve an approximately 6-W 544-nm beam and a 1.5-W 272-nm beam, respectively. We characterized the second- and fourth-harmonic generations and discussed their applications to calcium spectroscopy.

Dynamics and Self-consistent Chaos in a Mean Field Hamiltonian Model

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, Diego

We study a mean field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas in the finite N and N-> infty kinetic limit (where N is the number of particles). The linear stability of equilibria in the kinetic model is studied as well as the initial value problem including Landau damping . Numerical simulations show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles and show that the N=2 limit has a family of rotating integrable solutions that provide an accurate description of the dynamics. We discuss the role of self-consistent Hamiltonian chaos in the formation of coherent structures, and discuss a mechanism of "violent" mixing caused by a self-consistent elliptic-hyperbolic bifurcation in phase space.

Analysing harmonic motions with an iPhone’s magnetometer

NASA Astrophysics Data System (ADS)

Yavuz, Ahmet; Kağan Temiz, Burak

2016-05-01

In this paper, we propose an experiment for analysing harmonic motion using an iPhone’s (or iPad’s) magnetometer. This experiment consists of the detection of magnetic field variations obtained from an iPhone’s magnetometer sensor. A graph of harmonic motion is directly displayed on the iPhone’s screen using the Sensor Kinetics application. Data from this application was analysed with Eureqa software to establish the equation of the harmonic motion. Analyses show that the use of an iPhone’s magnetometer to analyse harmonic motion is a practical and effective method for small oscillations and frequencies less than 15-20 Hz.

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

DOE PAGES

Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; ...

2015-01-22

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

Self-consistent ab initio Calculations for Photoionization and Electron-Ion Recombination Using the R-Matrix Method

NASA Astrophysics Data System (ADS)

Nahar, S. N.

2003-01-01

Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from a unified method for self-consistent and ab initio calculations for the inverse processes of photoionization and (e + ion) recombination. The treatment for (e + ion) recombination subsumes the non-resonant radiative recombination and the resonant dielectronic recombination processes in a unified scheme (S.N. Nahar and A.K. Pradhan, Phys. Rev. A 49, 1816 (1994);H.L. Zhang, S.N. Nahar, and A.K. Pradhan, J.Phys.B, 32,1459 (1999)). Calculations are carried out using the R-matrix method in the close coupling approximation using an identical wavefunction expansion for both processes to ensure self-consistency. The results for photoionization and recombination cross sections may also be compared with state-of-the-art experiments on synchrotron radiation sources for photoionization, and on heavy ion storage rings for recombination. The new experiments display heretofore unprecedented detail in terms of resonances and background cross sections and thereby calibrate the theoretical data precisely. We find a level of agreement between theory and experiment at about 10% for not only the ground state but also the metastable states. The recent experiments therefore verify the estimated accuracy of the vast amount of photoionization data computed under the OP, IP and related works. features. Present work also reports photoionization cross sections including relativistic effects in the Breit-Pauli R-matrix (BPRM) approximation. Detailed features in the calculated cross sections exhibit the missing resonances due to fine structure. Self-consistent datasets for photoionization and recombination have so far been computed for approximately 45 atoms and ions. These are being reported in a continuing series of publications in Astrophysical J. Supplements (e.g. references below). These data will also be available from the electronic database TIPTOPBASE (http://heasarc.gsfc.nasa.gov)

Study of Nonlinear Propagation of Ultrashort Laser Pulses and Its Application to Harmonic Generation

NASA Astrophysics Data System (ADS)

Weerawarne, Darshana L.

Laser filamentation, which is one of the exotic nonlinear optical phenomena, is self-guidance of high-power laser beams due to the dynamic balance between the optical Kerr effect (self-focusing) and other nonlinear effects such as plasma defocusing. It has many applications including supercontinuum generation (SCG), high-order harmonic generation (HHG), lightning guiding, stand-off sensing, and rain making. The main focus of this work is on studying odd-order harmonic generation (HG) (i.e., 3o, 5o, 7o, etc., where o is the angular frequency) in centrosymmetric media while a high-power, ultrashort harmonic-driving pulse undergoes nonlinear propagation such as laser filamentation. The investigation of highly-controversial nonlinear indices of refraction by measuring low-order HG in air is carried out. Furthermore, time-resolved (i.e., pump-probe) experiments and significant harmonic enhancements are presented and a novel HG mechanism based on higher-order nonlinearities is proposed to explain the experimental results. C/C++ numerical simulations are used to solve the nonlinear Schrodinger equation (NLSE) which supports the experimental findings. Another project which I have performed is selective sintering using lasers. Short-pulse lasers provide a fascinating tool for material processing, especially when the conventional oven-based techniques fail to process flexible materials for smart energy/electronics applications. I present experimental and theoretical studies on laser processing of nanoparticle-coated flexible materials, aiming to fabricate flexible electronic devices.

Self-induced polar order of active Brownian particles in a harmonic trap.

PubMed

Hennes, Marc; Wolff, Katrin; Stark, Holger

2014-06-13

Hydrodynamically interacting active particles in an external harmonic potential form a self-assembled fluid pump at large enough Péclet numbers. Here, we give a quantitative criterion for the formation of the pump and show that particle orientations align in the self-induced flow field in surprising analogy to ferromagnetic order where the active Péclet number plays the role of inverse temperature. The particle orientations follow a Boltzmann distribution Φ(p) ∼ exp(Ap(z)) where the ordering mean field A scales with the active Péclet number and polar order parameter. The mean flow field in which the particles' swimming directions align corresponds to a regularized Stokeslet with strength proportional to swimming speed. Analytic mean-field results are compared with results from Brownian dynamics simulations with hydrodynamic interactions included and are found to capture the self-induced alignment very well.

Split-Waveguide Mounts For Submillimeter-Wave Multipliers And Harmonic Mixers

NASA Technical Reports Server (NTRS)

Raisanen, Antti; Choudhury, Debabani; Dengler, Robert J.; Oswald, John E.; Siegel, Peter H.

1996-01-01

Novel variation of split-waveguide mount for millimeter-and submillimeter-wavelength frequency multipliers and harmonic mixers developed. Designed to offer wide range of available matching impedances, while maintaining relatively simple fabrication sequence. Wide tuning range achieved with separate series and parallel elements, consisting of two pairs of noncontacting sliding backshorts, at fundamental and harmonic frequencies. Advantages include ease of fabrication, reliability, and tunability.

Exploration of dynamical regimes of irradiated small protonated water clusters

NASA Astrophysics Data System (ADS)

Ndongmouo Taffoti, U. F.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.; Wang, Z. P.

2010-05-01

We explore from a theoretical perspective the dynamical response of small water clusters, (H2O)nH3O+ with n=1,2,3, to a short laser pulse for various frequencies, from infrared (IR) to ultra-violet (UV) and intensities (from 6×10^{13} W/cm^2 to 5×10^{14} W/cm^2). To that end, we use time-dependent local-density approximation for the electrons, coupled to molecular dynamics for the atomic cores (TDLDA-MD). The local-density approximation is augmented by a self-interaction correction (SIC) to allow for a correct description of electron emission. For IR frequencies, we see a direct coupling of the laser field to the very light H+ ions in the clusters. Resonant coupling (in the UV) and/or higher intensities lead to fast ionization with subsequent Coulomb explosion. The stability against Coulomb pressure increases with system size. Excitation to lower ionization stages induced strong ionic vibrations. The latter maintain a rather harmonic pattern in spite of the sizeable amplitudes (often 10% of the bond length).

Quantum description of the high-order harmonic generation in multiphoton and tunneling regimes

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

Perez-Hernandez, J. A.; Plaja, L.

2007-08-15

We employ a recently developed S-matrix approach [L. Plaja and J. A. Perez-Hernandez, Opt. Express 15, 3629 (2007)] to investigate the process of harmonic generation in tunnel and multiphoton ionization regimes. In contrast with most of the previous approaches, this model is developed without the stationary phase approximation and including the relevant continuum-continuum transitions. Therefore, it provides a full quantum description of the harmonic generation process in these two ionization regimes, with a good quantitative accuracy with the exact results of the time-dependent Schroedinger equation. We show how this model can be used to investigate the contribution of the electronicmore » population ionized at different times, thus giving a time-resolved description that, up to now, was reserved only to semiclassical models. In addition, we will show some aspects of harmonic generation beyond the semiclassical predictions as, for instance, the emission of radiation while the electron is leaving the parent ion and the generation of harmonics in semiclassically forbidden situations.« less

Neutron spectroscopy of MnH 0.86, NiH 1.05, PdH 0.99 and harmonic behaviour of their optical phonons

NASA Astrophysics Data System (ADS)

Kolesnikov, A. I.; Natkaniec, I.; Antonov, V. E.; Belash, I. T.; Fedotov, V. K.; Krawczyk, J.; Mayer, J.; Ponyatovsky, E. G.

1991-10-01

Inelastic neutron scattering spectra from manganese, nickel and palladium hydrides synthesized under a high pressure of gaseous hydrogen have been measured in the energy region of 0-500 meV. The positions and intensities of the peaks in the higher energy parts of the spectra are well described by a contribution from the multiphonon neutron scattering in the harmonic approximation.

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2013-11-25

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Polar self-assembled thin films for non-linear optical materials

DOEpatents

Yang, XiaoGuang; Swanson, Basil I.; Li, DeQuan

2000-01-01

The design and synthesis of a family of calix[4]arene-based nonlinear optical (NLO) chromophores are discussed. The calixarene chromophores are macrocyclic compounds consisting of four simple D-.pi.-A units bridged by methylene groups. These molecules were synthesized such that four D-.pi.-A units of the calix[4]arene were aligned along the same direction with the calixarene in a cone conformation. These nonlinear optical super-chromophores were subsequently fabricated into covalently bound self-assembled monolayers on the surfaces of fused silica and silicon. Spectroscopic second harmonic generation (SHG) measurements were carried out to determine the absolute value of the dominant element of the second-order nonlinear susceptibility, d.sub.33, and the average molecular alignment, .PSI.. A value of d.sub.33 =60 pm/V at a fundamental wavelength of 890 nm, and .PSI..about.36.degree. was found with respect to the surface normal.

Least-Squares PN Formulation of the Transport Equation Using Self-Adjoint-Angular-Flux Consistent Boundary Conditions

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

Laboure, Vincent M.; Wang, Yaqi; DeHart, Mark D.

In this paper, we study the Least-Squares (LS) PN form of the transport equation compatible with voids [1] in the context of Continuous Finite Element Methods (CFEM).We first deriveweakly imposed boundary conditions which make the LS weak formulation equivalent to the Self-Adjoint Angular Flux (SAAF) variational formulation with a void treatment [2], in the particular case of constant cross-sections and a uniform mesh. We then implement this method in Rattlesnake with the Multiphysics Object Oriented Simulation Environment (MOOSE) framework [3] using a spherical harmonics (PN) expansion to discretize in angle. We test our implementation using the Method of Manufactured Solutionsmore » (MMS) and find the expected convergence behavior both in angle and space. Lastly, we investigate the impact of the global non-conservation of LS by comparing the method with SAAF on a heterogeneous test problem.« less

Least-Squares PN Formulation of the Transport Equation Using Self-Adjoint-Angular-Flux Consistent Boundary Conditions.

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

Vincent M. Laboure; Yaqi Wang; Mark D. DeHart

In this paper, we study the Least-Squares (LS) PN form of the transport equation compatible with voids in the context of Continuous Finite Element Methods (CFEM).We first deriveweakly imposed boundary conditions which make the LS weak formulation equivalent to the Self-Adjoint Angular Flux (SAAF) variational formulation with a void treatment, in the particular case of constant cross-sections and a uniform mesh. We then implement this method in Rattlesnake with the Multiphysics Object Oriented Simulation Environment (MOOSE) framework using a spherical harmonics (PN) expansion to discretize in angle. We test our implementation using the Method of Manufactured Solutions (MMS) and findmore » the expected convergence behavior both in angle and space. Lastly, we investigate the impact of the global non-conservation of LS by comparing the method with SAAF on a heterogeneous test problem.« less

Human brain networks function in connectome-specific harmonic waves.

PubMed

Atasoy, Selen; Donnelly, Isaac; Pearson, Joel

2016-01-21

A key characteristic of human brain activity is coherent, spatially distributed oscillations forming behaviour-dependent brain networks. However, a fundamental principle underlying these networks remains unknown. Here we report that functional networks of the human brain are predicted by harmonic patterns, ubiquitous throughout nature, steered by the anatomy of the human cerebral cortex, the human connectome. We introduce a new technique extending the Fourier basis to the human connectome. In this new frequency-specific representation of cortical activity, that we call 'connectome harmonics', oscillatory networks of the human brain at rest match harmonic wave patterns of certain frequencies. We demonstrate a neural mechanism behind the self-organization of connectome harmonics with a continuous neural field model of excitatory-inhibitory interactions on the connectome. Remarkably, the critical relation between the neural field patterns and the delicate excitation-inhibition balance fits the neurophysiological changes observed during the loss and recovery of consciousness.

Doubly self-consistent field theory of grafted polymers under simple shear in steady state.

PubMed

Suo, Tongchuan; Whitmore, Mark D

2014-03-21

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.

Complete tidal evolution of Pluto-Charon

NASA Astrophysics Data System (ADS)

Cheng, W. H.; Lee, Man Hoi; Peale, S. J.

2014-05-01

Both Pluto and its satellite Charon have rotation rates synchronous with their orbital mean motion. This is the theoretical end point of tidal evolution where transfer of angular momentum has ceased. Here we follow Pluto’s tidal evolution from an initial state having the current total angular momentum of the system but with Charon in an eccentric orbit with semimajor axis a≈4RP (where RP is the radius of Pluto), consistent with its impact origin. Two tidal models are used, where the tidal dissipation function Q∝1/frequency and Q = constant, where details of the evolution are strongly model dependent. The inclusion of the gravitational harmonic coefficient C22 of both bodies in the analysis allows smooth, self consistent evolution to the dual synchronous state, whereas its omission frustrates successful evolution in some cases. The zonal harmonic J2 can also be included, but does not cause a significant effect on the overall evolution. The ratio of dissipation in Charon to that in Pluto controls the behavior of the orbital eccentricity, where a judicious choice leads to a nearly constant eccentricity until the final approach to dual synchronous rotation. The tidal models are complete in the sense that every nuance of tidal evolution is realized while conserving total angular momentum-including temporary capture into spin-orbit resonances as Charon’s spin decreases and damped librations about the same.

Approximate solution to the Hopf Phi equation for isotropic homogeneous fluid turbulence

NASA Technical Reports Server (NTRS)

Rosen, G.

1982-01-01

Consistent with the observed t to the -n decay laws for isotropic homogeneous turbulence and the form of the longitudinal correlation function f(r, t) for small r, the Hopf Phi equation is shown to be satisfied approximately by an asymptotic power series in t to the -n. This solution features a self-similar universal equilibrium functional which manifests Kolmogoroff-type scaling.

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

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

Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less

All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases

DOE PAGES

Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao; ...

2018-01-23

The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

NASA Astrophysics Data System (ADS)

Mackie, Cameron J.; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L.; Buma, Wybren Jan; Lee, Timothy J.; Tielens, Alexander G. G. M.

2016-08-01

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

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

Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

A plane wave source with minimal harmonic distortion for investigating nonlinear acoustic properties

PubMed Central

Lloyd, Christopher W.; Wallace, Kirk D.; Holland, Mark R.; Miller, James G.

2008-01-01

The objective of this investigation is to introduce and validate a practical ultrasound source to be used in the investigation of the nonlinear material properties of liquids and soft tissues studied in vitro. Methods based on the progressive distortion of finite amplitude ultrasonic waves in the low megahertz frequency-range are most easily implemented under the assumption of plane wave propagation. However, achieving an approximately planar ultrasonic field over substantial propagation distances can be challenging. Furthermore, undesired harmonic distortion of the ultrasonic field prior to insonification of the specified region of interest represents another serious limitation. This paper introduces an approach based on the use of the ultrasonic field emanating from a stainless-steel delay line. Both simulation and direct experimental measurement demonstrate that such a field exhibits relatively planar wavefronts to a good approximation (such that a 3 mm diameter receiver would be exposed to no more than 3 dB of loss across its face) and is free from the significant harmonic distortion that would occur in a conventional water path. PMID:17614467

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Mattioda, Andrew L; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2016-08-28

The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.

Post-Newtonian and numerical calculations of the gravitational self-force for circular orbits in the Schwarzschild geometry

NASA Astrophysics Data System (ADS)

Blanchet, Luc; Detweiler, Steven; Le Tiec, Alexandre; Whiting, Bernard F.

2010-03-01

The problem of a compact binary system whose components move on circular orbits is addressed using two different approximation techniques in general relativity. The post-Newtonian (PN) approximation involves an expansion in powers of v/c≪1, and is most appropriate for small orbital velocities v. The perturbative self-force analysis requires an extreme mass ratio m1/m2≪1 for the components of the binary. A particular coordinate-invariant observable is determined as a function of the orbital frequency of the system using these two different approximations. The post-Newtonian calculation is pushed up to the third post-Newtonian (3PN) order. It involves the metric generated by two point particles and evaluated at the location of one of the particles. We regularize the divergent self-field of the particle by means of dimensional regularization. We show that the poles ∝(d-3)-1 appearing in dimensional regularization at the 3PN order cancel out from the final gauge invariant observable. The 3PN analytical result, through first order in the mass ratio, and the numerical self-force calculation are found to agree well. The consistency of this cross cultural comparison confirms the soundness of both approximations in describing compact binary systems. In particular, it provides an independent test of the very different regularization procedures invoked in the two approximation schemes.

STEREO and Wind Observations of Intense Cyclotron Harmonic Waves at the Earth's Bow Shock and Inside the Magnetosheath

NASA Technical Reports Server (NTRS)

Breneman, A. W.; Cattell, C.

2013-01-01

We present the first observations of electron cyclotron harmonic waves at the Earth's bow shock from STEREO and Wind burst waveform captures. These waves are observed at magnetic field gradients at a variety of shock geometries ranging from quasi-parallel to nearly perpendicular along with whistler mode waves, ion acoustic waves, and electrostatic solitary waves. Large amplitude cyclotron harmonic waveforms are also observed in the magnetosheath in association with magnetic field gradients convected past the bow shock. Amplitudes of the cyclotron harmonic waves range from a few tens to more than 500 millivolts/meter peak-peak. A comparison between the short (15 meters) and long (100 meters) Wind spin plane antennas shows a similar response at low harmonics and a stronger response on the short antenna at higher harmonics. This indicates that wavelengths are not significantly larger than 100 meters, consistent with the electron cyclotron radius. Waveforms are broadband and polarizations are distinctively comma-shaped with significant power both perpendicular and parallel to the magnetic field. Harmonics tend to be more prominent in the perpendicular directions. These observations indicate that the waves consist of a combination of perpendicular Bernstein waves and field-aligned waves without harmonics. A likely source is the electron cyclotron drift instability which is a coupling between Bernstein and ion acoustic waves. These waves are the most common type of high-frequency wave seen by STEREO during bow shock crossings and magnetosheath traversals and our observations suggest that they are an important component of the high-frequency turbulent spectrum in these regions.

Theoretical analysis of high-order harmonic generation from a coherent superposition of states

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

Milosevic, Dejan B.; Max-Born-Institut, Max-Born-Strasse 2a, Berlin, 12489

2006-02-15

A quantum theory of high-order harmonic generation by a strong laser field in the presence of more bound states is formulated. The obtained numerical and analytical results for a two-state hydrogenlike atom model show that the harmonic spectrum consists of two parts: a usual single-state harmonic spectrum of odd harmonics having the energies (2k+1){omega} and a resonant part with the peaks around the excitation energy {delta}{omega}. The energy of the harmonics in the resonant part of the spectrum is equal to {delta}{omega}{+-}{omega}, {delta}{omega}{+-}3{omega}, .... For energies higher than the excitation energy, the resonant part forms a plateau, followed by amore » cutoff. The emission rate of the harmonics in this resonant plateau is many orders of magnitude higher than that of the harmonics generated in the presence of the ground state alone. The influence of the depletion of the initial states, as well as of the pulse shape and intensity, is analyzed.« less

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

PubMed

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

Ground-state energies and highest occupied eigenvalues of atoms in exchange-only density-functional theory

NASA Astrophysics Data System (ADS)

Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht

1989-11-01

The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].

Ground state properties of 3d metals from self-consistent GW approach

DOE PAGES

Kutepov, Andrey L.

2017-10-06

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Ground state properties of 3d metals from self-consistent GW approach

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

Kutepov, Andrey L.

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

NASA Astrophysics Data System (ADS)

Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

2014-08-01

Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver hfodd that is based on the harmonic-oscillator basis expansion. Several examples are considered, including the self-consistent HFB problem for spin-polarized trapped cold fermions and the Skyrme-Hartree-Fock (+BCS) problem for triaxial deformed nuclei. Conclusions: The new madness-hfb framework has many attractive features when applied to nuclear and atomic problems involving many-particle superfluid systems. Of particular interest are weakly bound nuclear configurations close to particle drip lines, strongly elongated and dinuclear configurations such as those present in fission and heavy-ion fusion, and exotic pasta phases that appear in neutron star crust.

Data-Aware Retrodiction for Asynchronous Harmonic Measurement in a Cyber-Physical Energy System.

PubMed

Liu, Youda; Wang, Xue; Liu, Yanchi; Cui, Sujin

2016-08-18

Cyber-physical energy systems provide a networked solution for safety, reliability and efficiency problems in smart grids. On the demand side, the secure and trustworthy energy supply requires real-time supervising and online power quality assessing. Harmonics measurement is necessary in power quality evaluation. However, under the large-scale distributed metering architecture, harmonic measurement faces the out-of-sequence measurement (OOSM) problem, which is the result of latencies in sensing or the communication process and brings deviations in data fusion. This paper depicts a distributed measurement network for large-scale asynchronous harmonic analysis and exploits a nonlinear autoregressive model with exogenous inputs (NARX) network to reorder the out-of-sequence measuring data. The NARX network gets the characteristics of the electrical harmonics from practical data rather than the kinematic equations. Thus, the data-aware network approximates the behavior of the practical electrical parameter with real-time data and improves the retrodiction accuracy. Theoretical analysis demonstrates that the data-aware method maintains a reasonable consumption of computing resources. Experiments on a practical testbed of a cyber-physical system are implemented, and harmonic measurement and analysis accuracy are adopted to evaluate the measuring mechanism under a distributed metering network. Results demonstrate an improvement of the harmonics analysis precision and validate the asynchronous measuring method in cyber-physical energy systems.

Nonlinear vibration behaviors of high-Tc superconducting bulks in an applied permanent magnetic array field

NASA Astrophysics Data System (ADS)

Li, Jipeng; Li, Haitao; Zheng, Jun; Zheng, Botian; Huang, Huan; Deng, Zigang

2017-06-01

The nonlinear vibration of high temperature superconducting (HTS) bulks in an applied permanent magnetic array (Halbach array) field, as a precondition for commercial application to HTS maglev train and HTS bearing, is systematically investigated. This article reports the actual vibration rules of HTS bulks from three aspects. First, we propose a new numerical model to simplify the calculation of levitation force. This model could provide precise simulations, especially the estimation of eigenfrequency. Second, an approximate analytic solution of the vibration of the HTS bulks is obtained by using the method of harmonic balance. Finally, to verify the results mentioned above, we measure the vertical vibration acceleration signals of an HTS maglev model, consisting of eight YBaCuO bulks, oscillating freely above a Halbach array with large displacement excitation. Higher order harmonic components, which indicate the nonlinear vibration phenomenon, are detected in the responses. All the three results are compared and agreed well with each other. This study combines the experimental and theoretical analyses and provides a deep understanding of the physical phenomenon of the nonlinear vibration and is meaningful for the vibration control of the relevant applications.

Dynamics of homogeneous shear turbulence: A key role of the nonlinear transverse cascade in the bypass concept.

PubMed

Mamatsashvili, G; Khujadze, G; Chagelishvili, G; Dong, S; Jiménez, J; Foysi, H

2016-08-01

To understand the mechanism of the self-sustenance of subcritical turbulence in spectrally stable (constant) shear flows, we performed direct numerical simulations of homogeneous shear turbulence for different aspect ratios of the flow domain with subsequent analysis of the dynamical processes in spectral or Fourier space. There are no exponentially growing modes in such flows and the turbulence is energetically supported only by the linear growth of Fourier harmonics of perturbations due to the shear flow non-normality. This non-normality-induced growth, also known as nonmodal growth, is anisotropic in spectral space, which, in turn, leads to anisotropy of nonlinear processes in this space. As a result, a transverse (angular) redistribution of harmonics in Fourier space is the main nonlinear process in these flows, rather than direct or inverse cascades. We refer to this type of nonlinear redistribution as the nonlinear transverse cascade. It is demonstrated that the turbulence is sustained by a subtle interplay between the linear nonmodal growth and the nonlinear transverse cascade. This course of events reliably exemplifies a well-known bypass scenario of subcritical turbulence in spectrally stable shear flows. These two basic processes mainly operate at large length scales, comparable to the domain size. Therefore, this central, small wave number area of Fourier space is crucial in the self-sustenance; we defined its size and labeled it as the vital area of turbulence. Outside the vital area, the nonmodal growth and the transverse cascade are of secondary importance: Fourier harmonics are transferred to dissipative scales by the nonlinear direct cascade. Although the cascades and the self-sustaining process of turbulence are qualitatively the same at different aspect ratios, the number of harmonics actively participating in this process (i.e., the harmonics whose energies grow more than 10% of the maximum spectral energy at least once during evolution) varies, but always remains quite large (equal to 36, 86, and 209) in the considered here three aspect ratios. This implies that the self-sustenance of subcritical turbulence cannot be described by low-order models.

Dynamics of homogeneous shear turbulence: A key role of the nonlinear transverse cascade in the bypass concept

NASA Astrophysics Data System (ADS)

Mamatsashvili, G.; Khujadze, G.; Chagelishvili, G.; Dong, S.; Jiménez, J.; Foysi, H.

2016-08-01

To understand the mechanism of the self-sustenance of subcritical turbulence in spectrally stable (constant) shear flows, we performed direct numerical simulations of homogeneous shear turbulence for different aspect ratios of the flow domain with subsequent analysis of the dynamical processes in spectral or Fourier space. There are no exponentially growing modes in such flows and the turbulence is energetically supported only by the linear growth of Fourier harmonics of perturbations due to the shear flow non-normality. This non-normality-induced growth, also known as nonmodal growth, is anisotropic in spectral space, which, in turn, leads to anisotropy of nonlinear processes in this space. As a result, a transverse (angular) redistribution of harmonics in Fourier space is the main nonlinear process in these flows, rather than direct or inverse cascades. We refer to this type of nonlinear redistribution as the nonlinear transverse cascade. It is demonstrated that the turbulence is sustained by a subtle interplay between the linear nonmodal growth and the nonlinear transverse cascade. This course of events reliably exemplifies a well-known bypass scenario of subcritical turbulence in spectrally stable shear flows. These two basic processes mainly operate at large length scales, comparable to the domain size. Therefore, this central, small wave number area of Fourier space is crucial in the self-sustenance; we defined its size and labeled it as the vital area of turbulence. Outside the vital area, the nonmodal growth and the transverse cascade are of secondary importance: Fourier harmonics are transferred to dissipative scales by the nonlinear direct cascade. Although the cascades and the self-sustaining process of turbulence are qualitatively the same at different aspect ratios, the number of harmonics actively participating in this process (i.e., the harmonics whose energies grow more than 10% of the maximum spectral energy at least once during evolution) varies, but always remains quite large (equal to 36, 86, and 209) in the considered here three aspect ratios. This implies that the self-sustenance of subcritical turbulence cannot be described by low-order models.

Research of built-in self test technology on cable-free self-positioning seismograph

NASA Astrophysics Data System (ADS)

Huaizhu, Z.; Lin, J.; Chen, Z.; Zhang, L.; Yang, H.; Zheng, F.

2011-12-01

Cable-free self-positioning seismograph is the key instrument and equipment required for deep seismic exploration in China. In order to measure the performance of seismic data acquisition systems whether meet exploration requirements , to ensure the accuracy of seismic data, and to ensure equipment reliability and stability, a built-in self test solution of the cable-free self-positioning seismic recorder is provided. Within a 24-bits Σ-Δ DAC, the seismograph can produce sine, step, pulse and other high-precision analog test signal, with dynamic range of 120dB or more, through the FPGA to control the analog multiplexer switching the input signal acquisition channels, and start the 24-bit Σ-Δ ADC in the instrument internal simultaneously to acquisition the test signal data, carries on the fast Fournier transformation by instrument internal CPU, to achieve the instrument of analysis and calculation of performance indicators, including: the equivalent noise and drift, common mode rejection ratio (CMRR), crosstalk, harmonic distortion, dynamic range, channel response consistency, detector impulse response , etc. A lot of testing experiments about the various parameters were performed and studied currently. By setting different sampling rate (1Hz, 5Hz, ..., 4kHz), each of the measurement system noise level was measured, and the maximum noise is about 0.5μV; the crosstalk between channels was tested using the 31.25Hz sine wave, the result is more than-120dB with sampling rate of 1kHz; the harmonic distortion was measured by adding the high-precision sine wave signals of different frequencies, such as 500Hz, 250 Hz, 125 Hz, 62.5 Hz, 31.25 Hz, 15.625 Hz, 7.812 Hz, 3.90625Hz, etc. the calculated results is in-118dB or more. The experimental results show that, the parameters of the cable-free self-positioning of the seismic recorder meet the technical requirements for the deep exploration, compared to the corresponding parameters with the 428XL seismograph of the French Sercel company, the instrument in performance has reached the advanced level of overseas equipment.

3D unstructured-mesh radiation transport codes

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

Morel, J.

1997-12-31

Three unstructured-mesh radiation transport codes are currently being developed at Los Alamos National Laboratory. The first code is ATTILA, which uses an unstructured tetrahedral mesh in conjunction with standard Sn (discrete-ordinates) angular discretization, standard multigroup energy discretization, and linear-discontinuous spatial differencing. ATTILA solves the standard first-order form of the transport equation using source iteration in conjunction with diffusion-synthetic acceleration of the within-group source iterations. DANTE is designed to run primarily on workstations. The second code is DANTE, which uses a hybrid finite-element mesh consisting of arbitrary combinations of hexahedra, wedges, pyramids, and tetrahedra. DANTE solves several second-order self-adjoint forms of the transport equation including the even-parity equation, the odd-parity equation, and a new equation called the self-adjoint angular flux equation. DANTE also offers three angular discretization options:more » $$S{_}n$$ (discrete-ordinates), $$P{_}n$$ (spherical harmonics), and $$SP{_}n$$ (simplified spherical harmonics). DANTE is designed to run primarily on massively parallel message-passing machines, such as the ASCI-Blue machines at LANL and LLNL. The third code is PERICLES, which uses the same hybrid finite-element mesh as DANTE, but solves the standard first-order form of the transport equation rather than a second-order self-adjoint form. DANTE uses a standard $$S{_}n$$ discretization in angle in conjunction with trilinear-discontinuous spatial differencing, and diffusion-synthetic acceleration of the within-group source iterations. PERICLES was initially designed to run on workstations, but a version for massively parallel message-passing machines will be built. The three codes will be described in detail and computational results will be presented.« less

A Novel Split-Waveguide Mount Design For MM and SubMM wave frequency multipliers and Harmonic Mixers

NASA Technical Reports Server (NTRS)

Raisanen, Anti V.; Choudhury, Debabani; Dengler, Robert J.; Oswald, John E.; Siegel, Peter H.

1993-01-01

A novel split-waveguide mount for millimeter and submillimeter wave frequency multipliers and harmonic mixers is presented. It consists of only two pieces, block halves, which are mirror images of each other.

Effects of filtering of harmonics from biosonar echoes on delay acuity by big brown bats (Eptesicus fuscus).

PubMed

Bates, Mary E; Simmons, James A

2010-08-01

Big brown bats emit FM biosonar sounds containing two principal harmonics (FM1 approximately 55-22 kHz;FM2 approximately 105-45 kHz). To examine the role of harmonics, they were selectively filtered from stimuli in electronic-echo delay discrimination experiments. Positive stimuli were delayed by 3.16 ms (55 cm simulated target range); negative stimuli were by delayed by 3.96 ms (68 cm). This large 800-micros delay difference (nearly 14 cm) was easily discriminated for echoes containing equal-strength FM1 and FM2. Performance gradually decreased as highpass filters removed progressively larger segments from FM1. For echoes with FM2 alone, performance collapsed to chance, but performance remained good for lowpass echoes containing FM1 alone. Attenuation of FM2 by 3 dB relative to FM1 also decreased performance, but shortening electronic delay of the attenuated FM2 by 48 micros counteracted amplitude-latency trading and restored performance. Bats require the auditory representations of FM1 and FM2 to be in temporal register for high delay acuity. Misalignment of neuronal responses degrades acuity, but outright removal of FM2, leaving only FM1, causes little loss of acuity. Functional asymmetry of harmonics reflects lowpass effects from beaming and atmospheric propagation, which leave FM1 intact. It may cooperate with latency shifts to aid in suppression of clutter.

First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

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

Kutzler, F.W.; Painter, G.S.

1992-02-15

A fully self-consistent series of nonlocal (gradient) density-functional calculations has been carried out using the augmented-Gaussian-orbital method to determine the magnitude of gradient corrections to the potential-energy curves of the first-row diatomics, Li{sub 2} through F{sub 2}. Both the Langreth-Mehl-Hu and the Perdew-Wang gradient-density functionals were used in calculations of the binding energy, bond length, and vibrational frequency for each dimer. Comparison with results obtained in the local-spin-density approximation (LSDA) using the Vosko-Wilk-Nusair functional, and with experiment, reveals that bond lengths and vibrational frequencies are rather insensitive to details of the gradient functionals, including self-consistency effects, but the gradient correctionsmore » reduce the overbinding commonly observed in the LSDA calculations of first-row diatomics (with the exception of Li{sub 2}, the gradient-functional binding-energy error is only 50--12 % of the LSDA error). The improved binding energies result from a large differential energy lowering, which occurs in open-shell atoms relative to the diatomics. The stabilization of the atom arises from the use of nonspherical charge and spin densities in the gradient-functional calculations. This stabilization is negligibly small in LSDA calculations performed with nonspherical densities.« less

VizieR Online Data Catalog: Protonated oxirane characterization (Puzzarini+, 2014)

NASA Astrophysics Data System (ADS)

Puzzarini, C.; Ali, A.; Biczysko, M.; Barone, V.

2017-04-01

The coupled-cluster (CC) singles and doubles approximation augmented by a perturbative treatment of triple excitations (CCSD(T); Raghavachari et al., 1989, ChPhL, 157, 479) was employed in molecular structure and anharmonic force-field calculations. Harmonic force fields were also computed using the less expensive and less accurate second-order Moller-Plesset perturbation theory (MP2; Moller & Plesset, 1934, PhRv, 46, 618). CCSD(T) and MP2 calculations were carried out in conjunction with the correlation-consistent basis sets, (aug)-cc-p(C)VnZ (n = T, Q) (Dunning, 1989, JChPh, 90, 1007; Kendall et al., 1992, JChPh, 96, 6796; Woon & Dunning, 1995, JChPh, 103, 4572), with the quantum-chemical CFour program package employed throughout. (4 data files).

Order by disorder and gaugelike degeneracy in a quantum pyrochlore antiferromagnet.

PubMed

Henley, Christopher L

2006-02-03

The (three-dimensional) pyrochlore lattice antiferromagnet with Heisenberg spins of large spin length S is a highly frustrated model with a macroscopic degeneracy of classical ground states. The zero-point energy of (harmonic-order) spin-wave fluctuations distinguishes a subset of these states. I derive an approximate but illuminating effective Hamiltonian, acting within the subspace of Ising spin configurations representing the collinear ground states. It consists of products of Ising spins around loops, i.e., has the form of a Z2 lattice gauge theory. The remaining ground-state entropy is still infinite but not extensive, being O(L) for system size O(L3). All these ground states have unit cells bigger than those considered previously.

Efficient second harmonic generation by para-nitroaniline embedded in electro-spun polymeric nanofibres

NASA Astrophysics Data System (ADS)

Gonçalves, Hugo; Saavedra, Inês; Ferreira, Rute AS; Lopes, PE; de Matos Gomes, Etelvina; Belsley, Michael

2018-03-01

Intense well polarized second harmonic light was generated by poly(methyl methacrylate) nanofibres with embedded para-nitroaniline nanocrystals. Subwavelength diameter fibres were electro-spun using a 1:2 weight ratio of chromophore to polymer. Analysis of the generated second harmonic light indicates that the para-nitroaniline molecules, which nominally crystalize in the centrosymmetric space group, were organized into noncentrosymmetric structures leading to a second order susceptibility dominated by a single tensor element. Under the best deposition conditions, the nanofibrers display an effective nonlinear optical susceptibility approximately two orders of magnitude greater than that of potassium dihydrogen phosphate. Generalizing this approach to a broad range of organic molecules with strong individual molecular second order nonlinear responses, but which nominally form centrosymmetric organic crystals, could open a new pathway for the fabrication of efficient sub-micron sized second harmonic light generators.

Evaluating marginal likelihood with thermodynamic integration method and comparison with several other numerical methods

DOE PAGES

Liu, Peigui; Elshall, Ahmed S.; Ye, Ming; ...

2016-02-05

Evaluating marginal likelihood is the most critical and computationally expensive task, when conducting Bayesian model averaging to quantify parametric and model uncertainties. The evaluation is commonly done by using Laplace approximations to evaluate semianalytical expressions of the marginal likelihood or by using Monte Carlo (MC) methods to evaluate arithmetic or harmonic mean of a joint likelihood function. This study introduces a new MC method, i.e., thermodynamic integration, which has not been attempted in environmental modeling. Instead of using samples only from prior parameter space (as in arithmetic mean evaluation) or posterior parameter space (as in harmonic mean evaluation), the thermodynamicmore » integration method uses samples generated gradually from the prior to posterior parameter space. This is done through a path sampling that conducts Markov chain Monte Carlo simulation with different power coefficient values applied to the joint likelihood function. The thermodynamic integration method is evaluated using three analytical functions by comparing the method with two variants of the Laplace approximation method and three MC methods, including the nested sampling method that is recently introduced into environmental modeling. The thermodynamic integration method outperforms the other methods in terms of their accuracy, convergence, and consistency. The thermodynamic integration method is also applied to a synthetic case of groundwater modeling with four alternative models. The application shows that model probabilities obtained using the thermodynamic integration method improves predictive performance of Bayesian model averaging. As a result, the thermodynamic integration method is mathematically rigorous, and its MC implementation is computationally general for a wide range of environmental problems.« less

Longitudinal Consistency in Self-Reported Age of First Vaginal Intercourse Among Young Adults

PubMed Central

Goldberg, Shoshana K.; Haydon, Abigail A.; Herring, Amy H.; Halpern, Carolyn T.

2014-01-01

We examined consistency in self-reports of age at first vaginal sex among 9,399 male and female respondents who participated in Waves III and IV (separated by approximately 7 years) of the National Longitudinal Study of Adolescent Health (Add Health). Respondents were coded as consistent if they reported an age at first vaginal intercourse at Wave IV that was within 1 year of the age they reported at Wave III. Sociodemographic, behavioral, and cognitive predictors of consistency were examined using bivariate and multivariate logistic regression. Overall, 85.43% of respondents were able to provide consistent reports. Among both males and females, consistency was associated with age, years since first vaginal intercourse, race/ethnicity, and lifetime number of other-sex partners in final multivariate models. Respondents who were older and had more recently had their first sexual experience were more likely to be consistent. For females only, those who reported a history of non-parental, physically forced sex were less likely to be consistent. Most young adults consistently report age at first vaginal intercourse, supporting the credibility of retrospective self-reports about salient sexual events such as timing of first vaginal intercourse. PMID:23237101

The Effects of the Menstrual Cycle on Vibratory Characteristics of the Vocal Folds Investigated With High-Speed Digital Imaging.

PubMed

Kunduk, Melda; Vansant, Mathew B; Ikuma, Takeshi; McWhorter, Andrew

2017-03-01

This study investigated the effect of menstrual cycle on vocal fold vibratory characteristics in young women using high-speed digital imaging. This study examined the menstrual phase effect on five objective high-speed imaging parameters and two self-rated perceptual parameters. The effects of oral birth control use were also investigated. Thirteen subjects with no prior voice complaints were included in this study. All data were collected at three different time periods (premenses, postmenses, ovulation) over the course of one menstrual cycle. For five of the 13 subjects, data were collected for two consecutive cycles. Six of 13 subjects were oral birth control users. From high-speed imaging data, five objective parameters were computed: fundamental frequency, fundamental frequency deviation, harmonics-to-noise ratio, harmonic richness factor, and ratio of first and second harmonics. They were supplemented by two self-rated parameters: Reflux Severity Index and perceptual voice quality rating. Analysis included mixed model linear analysis with repeated measures. Results indicated no significant main effects for menstrual phase, between-cycle, or birth control use in the analysis for mean fundamental frequency, fundamental frequency deviation, harmonics-to-noise ratio, harmonic richness factor, first and second harmonics, Reflux Severity Index, and perceptual voice quality rating. Additionally, there were no interaction effects. Hormone fluctuations observed across the menstrual cycle do not appear to have direct effect on vocal fold vibratory characteristics in young women with no voice concerns. Birth control use, on the other hand, may have influence on spectral richness of vocal fold vibration. Copyright © 2017 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

Validation of a New Measure of the Concept of Good Death among Taiwanese Children

ERIC Educational Resources Information Center

Yang, Shu Ching; Lai, Sih-yi

2012-01-01

The purpose of this study was to develop and validate an instrument to measure dimensions of the concept of a good death held by Taiwanese children. The sample consisted of 1,698 Taiwanese children, approximately 12-14 years of age. Participants completed the self-administered Good Death Concept Scale (GDCS), which consists of 30 statements…

Generation of UV light by intense ultrashort laser pulses in air

NASA Astrophysics Data System (ADS)

Alexeev, Ilya; Ting, Antonio; Gordon, Daniel; Briscoe, Eldridge; Penano, Joe; Sprangle, Phillip

2004-11-01

The propagation of collimated high-peak-power ultrashort laser pulses in air has attracted considerable attention, which may have a variety of important applications including remote sensing and chemical-biological aerosols standoff detection. Sub-millimeter diameter laser filaments can develop without any focusing optics and instead solely from laser self-focusing and plasma formation in air. These filaments can produce ultraviolet radiations in the form of the 3rd harmonic of the fundamental frequency and also through spectral broadening due to self-phase modulation of the laser pulse. Using femtosecond laser pulses produced by a high power Ti:Sapphire laser (0.8 TW, 50 fs, 800 nm) we observed generation of the third harmonic radiation light in air (centered around 267 nm) by the laser filaments. Characterization of the 3rd harmonic generation with respect to the major gas components of the air will be reported. Supported by the ONR and RDECOM. I. Alexeev is NRC/NRL Post-Doc.

A Concept of Thermographic Method for Non-Destructive Testing of Polymeric Composite Structures Using Self-Heating Effect

PubMed Central

2017-01-01

Traditional techniques of active thermography require an external source of energy used for excitation, usually in the form of high power lamps or ultrasonic devices. In this paper, the author presents an alternative approach based on the self-heating effect observable in polymer-based structures during cyclic loading. The presented approach is based on, firstly, determination of bending resonance frequencies of a tested structure, and then, on excitation of a structure with a multi-harmonic signal constructed from the harmonics with frequencies of determined resonances. Following this, heating-up of a tested structure occurs in the location of stress concentration and mechanical energy dissipation due to the viscoelastic response of a structure. By applying multi-harmonic signal, one ensures coverage of the structure by such heated regions. The concept is verified experimentally on artificially damaged composite specimens. The results demonstrate the presented approach and indicate its potential, especially when traditional methods of excitation with an external structure for thermographic inspection cannot be applied. PMID:29283430

A Concept of Thermographic Method for Non-Destructive Testing of Polymeric Composite Structures Using Self-Heating Effect.

PubMed

Katunin, Andrzej

2017-12-28

Traditional techniques of active thermography require an external source of energy used for excitation, usually in the form of high power lamps or ultrasonic devices. In this paper, the author presents an alternative approach based on the self-heating effect observable in polymer-based structures during cyclic loading. The presented approach is based on, firstly, determination of bending resonance frequencies of a tested structure, and then, on excitation of a structure with a multi-harmonic signal constructed from the harmonics with frequencies of determined resonances. Following this, heating-up of a tested structure occurs in the location of stress concentration and mechanical energy dissipation due to the viscoelastic response of a structure. By applying multi-harmonic signal, one ensures coverage of the structure by such heated regions. The concept is verified experimentally on artificially damaged composite specimens. The results demonstrate the presented approach and indicate its potential, especially when traditional methods of excitation with an external structure for thermographic inspection cannot be applied.

Approximate effective nonlinear coefficient of second-harmonic generation in KTiOPO(4).

PubMed

Asaumi, K

1993-10-20

A simplified approximate expression for the effective nonlinear coefficient of type-II second-harmonicgeneration in KTiOPO(4) was obtained by observing that the difference between the refractive indices n(x) and n(y) is 1 order of magnitude smaller than the difference between n(z) and n(y) (or n(x)). The agreement of this approximate equation with the true definition is good, with a maximum discrepancy of 4%.

Branch-Based Model for the Diameters of the Pulmonary Airways: Accounting for Departures From Self-Consistency and Registration Errors

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

Neradilek, Moni B.; Polissar, Nayak L.; Einstein, Daniel R.

2012-04-24

We examine a previously published branch-based approach to modeling airway diameters that is predicated on the assumption of self-consistency across all levels of the tree. We mathematically formulate this assumption, propose a method to test it and develop a more general model to be used when the assumption is violated. We discuss the effect of measurement error on the estimated models and propose methods that account for it. The methods are illustrated on data from MRI and CT images of silicone casts of two rats, two normal monkeys and one ozone-exposed monkey. Our results showed substantial departures from self-consistency inmore » all five subjects. When departures from selfconsistency exist we do not recommend using the self-consistency model, even as an approximation, as we have shown that it may likely lead to an incorrect representation of the diameter geometry. Measurement error has an important impact on the estimated morphometry models and needs to be accounted for in the analysis.« less

A parametric study of face recognition when image degradations are combined.

PubMed

Uttal, W R; Baruch, T; Allen, L

1997-01-01

This article expands and quantifies one of the classic reports of modern visual perception research--Harmon and Julesz' (1973) demonstration of an enhancement in recognition performance when area averaging (blocking) and spatial frequency filtering are sequentially applied. Our goals were twofold: first, to determine if the existence of the phenomena could be confirmed and replicated in a parametric study; second, to determine if the new results supported the critical band masking theory originally proposed by Harmon and Julesz. We confirmed the presence of the phenomenon for stimuli subtending approximately six deg of visual angle vertically, but observed a surprisingly different pattern of results for smaller stimuli subtending approximately one deg. These and other recent findings from other laboratories raise questions about their masking theory as a complete explanation of the phenomena.

Harmonizing Self-Directed and Teacher-Directed Approaches to Learning.

ERIC Educational Resources Information Center

Bell, Deanne F.; Bell, Durward L.

1983-01-01

A combination of self-directed learning and teacher-directed learning provides a rich and flexible learning experience and accommodates various teaching styles. The key to a successful mixture is the appropriate use of criterion-referencing and normative-referencing for learner evaluation. (JOW)

Self-consistent-field perturbation theory for the Schröautdinger equation

NASA Astrophysics Data System (ADS)

Goodson, David Z.

1997-06-01

A method is developed for using large-order perturbation theory to solve the systems of coupled differential equations that result from the variational solution of the Schröautdinger equation with wave functions of product form. This is a noniterative, computationally efficient way to solve self-consistent-field (SCF) equations. Possible applications include electronic structure calculations using products of functions of collective coordinates that include electron correlation, vibrational SCF calculations for coupled anharmonic oscillators with selective coupling of normal modes, and ab initio calculations of molecular vibration spectra without the Born-Oppenheimer approximation.

Normalization and Implementation of Three Gravitational Acceleration Models

NASA Technical Reports Server (NTRS)

Eckman, Randy A.; Brown, Aaron J.; Adamo, Daniel R.; Gottlieb, Robert G.

2016-01-01

Unlike the uniform density spherical shell approximations of Newton, the consequence of spaceflight in the real universe is that gravitational fields are sensitive to the asphericity of their generating central bodies. The gravitational potential of an aspherical central body is typically resolved using spherical harmonic approximations. However, attempting to directly calculate the spherical harmonic approximations results in at least two singularities that must be removed to generalize the method and solve for any possible orbit, including polar orbits. Samuel Pines, Bill Lear, and Robert Gottlieb developed three unique algorithms to eliminate these singularities. This paper documents the methodical normalization of two of the three known formulations for singularity-free gravitational acceleration (namely, the Lear and Gottlieb algorithms) and formulates a general method for defining normalization parameters used to generate normalized Legendre polynomials and Associated Legendre Functions (ALFs) for any algorithm. A treatment of the conventional formulation of the gravitational potential and acceleration is also provided, in addition to a brief overview of the philosophical differences between the three known singularity-free algorithms.

Multipolar second harmonic generation in a symmetric nonlinear metamaterial

DOE PAGES

Wolf, Omri; Campione, Salvatore; Yang, Yuanmu; ...

2017-08-14

Optical nonlinearities are intimately related to the spatial symmetry of the nonlinear media. For example, the second order susceptibility vanishes for centrosymmetric materials under the dipole approximation. The latter concept has been naturally extended to the metamaterials’ realm, sometimes leading to the (erroneous) hypothesis that second harmonic (SH) generation is negligible in highly symmetric meta-atoms. In this work we aim to show that such symmetric meta-atoms can radiate SH light efficiently. In particular, we investigate in-plane centrosymmetric meta-atom designs where the approximation for meta-atoms breaks down. In a periodic array this building block allows us to control the directionality ofmore » the SH radiation. We conclude by showing that the use of symmetry considerations alone allows for the manipulation of the nonlinear multipolar response of a meta-atom, resulting in e.g. dipolar, quadrupolar, or multipolar emission on demand. This is because the size of the meta-atom is comparable with the free-space wavelength, thus invalidating the dipolar approximation for meta-atoms.« less

Self-consistent chaos in a mean-field Hamiltonian model of fluids and plasmas

NASA Astrophysics Data System (ADS)

del-Castillo-Negrete, D.; Firpo, Marie-Christine

2002-11-01

We present a mean-field Hamiltonian model that describes the collective dynamics of marginally stable fluids and plasmas. In plasmas, the model describes the self-consistent evolution of electron holes and clumps in phase space. In fluids, the model describes the dynamics of vortices with negative and positive circulation in shear flows. The mean-field nature of the system makes it a tractable model to study the dynamics of large degrees-of-freedom, coupled Hamiltonian systems. Here we focus in the role of self-consistent chaos in the formation and destruction of phase space coherent structures. Numerical simulations in the finite N and in the Narrow kinetic limit (where N is the number of particles) show the existence of coherent, rotating dipole states. We approximate the dipole as two macroparticles, and show that the N = 2 limit has a family of rotating integrable solutions described by a one degree-of-freedom nontwist Hamiltonian. The coherence of the dipole is explained in terms of a parametric resonance between the rotation frequency of the macroparticles and the oscillation frequency of the self-consistent mean field. For a class of initial conditions, the mean field exhibits a self-consistent, elliptic-hyperbolic bifurcation that leads to the destruction of the dipole and violent mixing of the phase space.

Comparison of approximate solutions to the phonon Boltzmann transport equation with the relaxation time approximation: Spherical harmonics expansions and the discrete ordinates method

NASA Astrophysics Data System (ADS)

Christenson, J. G.; Austin, R. A.; Phillips, R. J.

2018-05-01

The phonon Boltzmann transport equation is used to analyze model problems in one and two spatial dimensions, under transient and steady-state conditions. New, explicit solutions are obtained by using the P1 and P3 approximations, based on expansions in spherical harmonics, and are compared with solutions from the discrete ordinates method. For steady-state energy transfer, it is shown that analytic expressions derived using the P1 and P3 approximations agree quantitatively with the discrete ordinates method, in some cases for large Knudsen numbers, and always for Knudsen numbers less than unity. However, for time-dependent energy transfer, the PN solutions differ qualitatively from converged solutions obtained by the discrete ordinates method. Although they correctly capture the wave-like behavior of energy transfer at short times, the P1 and P3 approximations rely on one or two wave velocities, respectively, yielding abrupt, step-changes in temperature profiles that are absent when the angular dependence of the phonon velocities is captured more completely. It is shown that, with the gray approximation, the P1 approximation is formally equivalent to the so-called "hyperbolic heat equation." Overall, these results support the use of the PN approximation to find solutions to the phonon Boltzmann transport equation for steady-state conditions. Such solutions can be useful in the design and analysis of devices that involve heat transfer at nanometer length scales, where continuum-scale approaches become inaccurate.

Telescopic multi-resolution augmented reality

NASA Astrophysics Data System (ADS)

Jenkins, Jeffrey; Frenchi, Christopher; Szu, Harold

2014-05-01

To ensure a self-consistent scaling approximation, the underlying microscopic fluctuation components can naturally influence macroscopic means, which may give rise to emergent observable phenomena. In this paper, we describe a consistent macroscopic (cm-scale), mesoscopic (micron-scale), and microscopic (nano-scale) approach to introduce Telescopic Multi-Resolution (TMR) into current Augmented Reality (AR) visualization technology. We propose to couple TMR-AR by introducing an energy-matter interaction engine framework that is based on known Physics, Biology, Chemistry principles. An immediate payoff of TMR-AR is a self-consistent approximation of the interaction between microscopic observables and their direct effect on the macroscopic system that is driven by real-world measurements. Such an interdisciplinary approach enables us to achieve more than multiple scale, telescopic visualization of real and virtual information but also conducting thought experiments through AR. As a result of the consistency, this framework allows us to explore a large dimensionality parameter space of measured and unmeasured regions. Towards this direction, we explore how to build learnable libraries of biological, physical, and chemical mechanisms. Fusing analytical sensors with TMR-AR libraries provides a robust framework to optimize testing and evaluation through data-driven or virtual synthetic simulations. Visualizing mechanisms of interactions requires identification of observable image features that can indicate the presence of information in multiple spatial and temporal scales of analog data. The AR methodology was originally developed to enhance pilot-training as well as `make believe' entertainment industries in a user-friendly digital environment We believe TMR-AR can someday help us conduct thought experiments scientifically, to be pedagogically visualized in a zoom-in-and-out, consistent, multi-scale approximations.

Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Rice, Julia E.

1992-01-01

The equilibrium structures, harmonic vibrational frequencies, IR intensities, and relative energetics of HNO3 and its protonated form H2NO3+ were investigated using double-zeta plus polarization and triple-zeta plus polarization basis sets in conjunction with high-level ab initio methods. The latter include second-order Moller-Plesset perturbation theory, the single and double excitation coupled cluster (CCSD) methods, a perturbational estimate of the effects of connected triple excitations (CCSD(T)), and the self-consistent field. To determine accurate energy differences CCSD(T) energies were computed using large atomic natural orbital basis sets. Four different isomers of H2NO3+ were considered. The lowest energy form of protonated nitric acid was found to correspond to a complex between H2O and NO2+, which is consistent with earlier theoretical and experimental studies.

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

NASA Astrophysics Data System (ADS)

Phillips, Jordan J.; Zgid, Dominika

2014-06-01

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

Self-consistent theory of atomic Fermi gases with a Feshbach resonance at the superfluid transition

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

Liu Xiaji; Hu Hui

2005-12-15

A self-consistent theory is derived to describe the BCS-Bose-Einstein-condensate crossover for a strongly interacting Fermi gas with a Feshbach resonance. In the theory the fluctuation of the dressed molecules, consisting of both preformed Cooper pairs and 'bare' Feshbach molecules, has been included within a self-consistent T-matrix approximation, beyond the Nozieres and Schmitt-Rink strategy considered by Ohashi and Griffin. The resulting self-consistent equations are solved numerically to investigate the normal-state properties of the crossover at various resonance widths. It is found that the superfluid transition temperature T{sub c} increases monotonically at all widths as the effective interaction between atoms becomes moremore » attractive. Furthermore, a residue factor Z{sub m} of the molecule's Green function and a complex effective mass have been determined to characterize the fraction and lifetime of Feshbach molecules at T{sub c}. Our many-body calculations of Z{sub m} agree qualitatively well with recent measurments of the gas of {sup 6}Li atoms near the broad resonance at 834 G. The crossover from narrow to broad resonances has also been studied.« less

The visible spectrum of zirconium dioxide, ZrO2

NASA Astrophysics Data System (ADS)

Le, Anh; Steimle, Timothy C.; Gupta, Varun; Rice, Corey A.; Maier, John P.; Lin, Sheng H.; Lin, Chih-Kai

2011-09-01

The electronic spectrum of a cold molecular beam of zirconium dioxide, ZrO2, has been investigated using laser induced fluorescence (LIF) in the region from 17 000 cm-1 to 18 800 cm-1 and by mass-resolved resonance enhanced multi-photon ionization (REMPI) spectroscopy from 17 000 cm-1-21 000 cm-1. The LIF and REMPI spectra are assigned to progressions in the tilde A{^1}B_2(ν1, ν2, ν3) ← tilde X{^1}A_1(0, 0, 0) transitions. Dispersed fluorescence from 13 bands was recorded and analyzed to produce harmonic vibrational parameters for the tilde X{^1}A_1 state of ω1 = 898(1) cm-1, ω2 = 287(2) cm-1, and ω3 = 808(3) cm-1. The observed transition frequencies of 45 bands in the LIF and REMPI spectra produce origin and harmonic vibrational parameters for the tilde A{^1}B_2 state of Te = 16 307(8) cm-1, ω1 = 819(3) cm-1, ω2 = 149(3) cm-1, and ω3 = 518(4) cm-1. The spectra were modeled using a normal coordinate analysis and Franck-Condon factor predictions. The structures, harmonic vibrational frequencies, and the potential energies as a function of bending angle for the tilde A{^1}B_2 and tilde X{^1}A_1 states are predicted using time-dependent density functional theory, complete active space self-consistent field, and related first-principle calculations. A comparison with isovalent TiO2 is made.

Modal method for Second Harmonic Generation in nanostructures

NASA Astrophysics Data System (ADS)

Héron, S.; Pardo, F.; Bouchon, P.; Pelouard, J.-L.; Haïdar, R.

2015-05-01

Nanophotonic devices show interesting features for nonlinear response enhancement but numerical tools are mandatory to fully determine their behaviour. To address this need, we present a numerical modal method dedicated to nonlinear optics calculations under the undepleted pump approximation. It is brie y explained in the frame of Second Harmonic Generation for both plane waves and focused beams. The nonlinear behaviour of selected nanostructures is then investigated to show comparison with existing analytical results and study the convergence of the code.

The relation between degree-2160 spectral models of Earth's gravitational and topographic potential: a guide on global correlation measures and their dependency on approximation effects

NASA Astrophysics Data System (ADS)

Hirt, Christian; Rexer, Moritz; Claessens, Sten; Rummel, Reiner

2017-10-01

Comparisons between high-degree models of the Earth's topographic and gravitational potential may give insight into the quality and resolution of the source data sets, provide feedback on the modelling techniques and help to better understand the gravity field composition. Degree correlations (cross-correlation coefficients) or reduction rates (quantifying the amount of topographic signal contained in the gravitational potential) are indicators used in a number of contemporary studies. However, depending on the modelling techniques and underlying levels of approximation, the correlation at high degrees may vary significantly, as do the conclusions drawn. The present paper addresses this problem by attempting to provide a guide on global correlation measures with particular emphasis on approximation effects and variants of topographic potential modelling. We investigate and discuss the impact of different effects (e.g., truncation of series expansions of the topographic potential, mass compression, ellipsoidal versus spherical approximation, ellipsoidal harmonic coefficient versus spherical harmonic coefficient (SHC) representation) on correlation measures. Our study demonstrates that the correlation coefficients are realistic only when the model's harmonic coefficients of a given degree are largely independent of the coefficients of other degrees, permitting degree-wise evaluations. This is the case, e.g., when both models are represented in terms of SHCs and spherical approximation (i.e. spherical arrangement of field-generating masses). Alternatively, a representation in ellipsoidal harmonics can be combined with ellipsoidal approximation. The usual ellipsoidal approximation level (i.e. ellipsoidal mass arrangement) is shown to bias correlation coefficients when SHCs are used. Importantly, gravity models from the International Centre for Global Earth Models (ICGEM) are inherently based on this approximation level. A transformation is presented that enables a transformation of ICGEM geopotential models from ellipsoidal to spherical approximation. The transformation is applied to generate a spherical transform of EGM2008 (sphEGM2008) that can meaningfully be correlated degree-wise with the topographic potential. We exploit this new technique and compare a number of models of topographic potential constituents (e.g., potential implied by land topography, ocean water masses) based on the Earth2014 global relief model and a mass-layer forward modelling technique with sphEGM2008. Different to previous findings, our results show very significant short-scale correlation between Earth's gravitational potential and the potential generated by Earth's land topography (correlation +0.92, and 60% of EGM2008 signals are delivered through the forward modelling). Our tests reveal that the potential generated by Earth's oceans water masses is largely unrelated to the geopotential at short scales, suggesting that altimetry-derived gravity and/or bathymetric data sets are significantly underpowered at 5 arc-min scales. We further decompose the topographic potential into the Bouguer shell and terrain correction and show that they are responsible for about 20 and 25% of EGM2008 short-scale signals, respectively. As a general conclusion, the paper shows the importance of using compatible models in topographic/gravitational potential comparisons and recommends the use of SHCs together with spherical approximation or EHCs with ellipsoidal approximation in order to avoid biases in the correlation measures.

Doubly self-consistent field theory of grafted polymers under simple shear in steady state

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

Suo, Tongchuan; Whitmore, Mark D., E-mail: mark-whitmore@umanitoba.ca

2014-03-21

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkmanmore » equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.« less

Measurement of Jupiter’s asymmetric gravity field

NASA Astrophysics Data System (ADS)

Iess, L.; Folkner, W. M.; Durante, D.; Parisi, M.; Kaspi, Y.; Galanti, E.; Guillot, T.; Hubbard, W. B.; Stevenson, D. J.; Anderson, J. D.; Buccino, D. R.; Casajus, L. Gomez; Milani, A.; Park, R.; Racioppa, P.; Serra, D.; Tortora, P.; Zannoni, M.; Cao, H.; Helled, R.; Lunine, J. I.; Miguel, Y.; Militzer, B.; Wahl, S.; Connerney, J. E. P.; Levin, S. M.; Bolton, S. J.

2018-03-01

The gravity harmonics of a fluid, rotating planet can be decomposed into static components arising from solid-body rotation and dynamic components arising from flows. In the absence of internal dynamics, the gravity field is axially and hemispherically symmetric and is dominated by even zonal gravity harmonics J2n that are approximately proportional to qn, where q is the ratio between centrifugal acceleration and gravity at the planet’s equator. Any asymmetry in the gravity field is attributed to differential rotation and deep atmospheric flows. The odd harmonics, J3, J5, J7, J9 and higher, are a measure of the depth of the winds in the different zones of the atmosphere. Here we report measurements of Jupiter’s gravity harmonics (both even and odd) through precise Doppler tracking of the Juno spacecraft in its polar orbit around Jupiter. We find a north–south asymmetry, which is a signature of atmospheric and interior flows. Analysis of the harmonics, described in two accompanying papers, provides the vertical profile of the winds and precise constraints for the depth of Jupiter’s dynamical atmosphere.

Transport across nanogaps using self-consistent boundary conditions

NASA Astrophysics Data System (ADS)

Biswas, D.; Kumar, R.

2012-06-01

Charge particle transport across nanogaps is studied theoretically within the Schrodinger-Poisson mean field framework. The determination of self-consistent boundary conditions across the gap forms the central theme in order to allow for realistic interface potentials (such as metal-vacuum) which are smooth at the boundary and do not abruptly assume a constant value at the interface. It is shown that a semiclassical expansion of the transmitted wavefunction leads to approximate but self consistent boundary conditions without assuming any specific form of the potential beyond the gap. Neglecting the exchange and correlation potentials, the quantum Child-Langmuir law is investigated. It is shown that at zero injection energy, the quantum limiting current density (Jc) is found to obey the local scaling law Jc ~ Vgα/D5-2α with the gap separation D and voltage Vg. The exponent α > 1.1 with α → 3/2 in the classical regime of small de Broglie wavelengths.

Communication: A difference density picture for the self-consistent field ansatz.

PubMed

Parrish, Robert M; Liu, Fang; Martínez, Todd J

2016-04-07

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-04-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Frequency lock-in and phase synchronization of vortex shedding behind circular cylinder due to surface waves

NASA Astrophysics Data System (ADS)

Gunnoo, Hans; Abcha, Nizar; Ezersky, Alexander

2016-02-01

The influence of harmonic surface wave on non-regular Karman Vortex Street is investigated. In our experiments, Karman Street arises behind a vertical circular cylinder in a water flow and harmonic surface waves propagating upstream. It is found that surface waves can modify regimes of shedding in Karman Street: frequency lock-in and synchronization of vortex shedding can arise. Intensive surface waves can excite symmetric vortex street instead of chess-like street, and completely suppress shedding behind the cylinder. It is shown experimentally that such effects occur if frequency of harmonic surface wave is approximately twice higher than the frequency of vortex shedding. Region of frequency lock-in is found on the plane amplitude-frequency of surface wave.

Enhanced directional second harmonic radiation via nonlinear interference in 1D metamaterials

NASA Astrophysics Data System (ADS)

Guo, B. S.; Loo, Y. L.; Zhao, Q.; Ong, C. K.

2018-06-01

By using a one-dimensional nonlinear metamaterial in the experiment, we achieve a directional second harmonic radiation via nonlinear interference at approximately 2.5 GHz. Each meta-atom has the structure of coupled split-ring resonators and two varactors arranged parallel (symmetric) or antiparallel (antisymmetric) to each other. With an incident power of approximately  ‑2.7 dBm, the power of the emitted directional wave from the sample is at the scale of nanowatt. This relatively high magnitude of directional nonlinear power is the result of the 1D metamaterial abilities in exhibiting nonlinear magnetoelectric coupling, as well as supporting an electric dipole or magnetic dipole resonance within a narrow second harmonic frequency range.

Approximation for discrete Fourier transform and application in study of three-dimensional interacting electron gas.

PubMed

Yan, Xin-Zhong

2011-07-01

The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green's function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.

Data-Aware Retrodiction for Asynchronous Harmonic Measurement in a Cyber-Physical Energy System

PubMed Central

Liu, Youda; Wang, Xue; Liu, Yanchi; Cui, Sujin

2016-01-01

Cyber-physical energy systems provide a networked solution for safety, reliability and efficiency problems in smart grids. On the demand side, the secure and trustworthy energy supply requires real-time supervising and online power quality assessing. Harmonics measurement is necessary in power quality evaluation. However, under the large-scale distributed metering architecture, harmonic measurement faces the out-of-sequence measurement (OOSM) problem, which is the result of latencies in sensing or the communication process and brings deviations in data fusion. This paper depicts a distributed measurement network for large-scale asynchronous harmonic analysis and exploits a nonlinear autoregressive model with exogenous inputs (NARX) network to reorder the out-of-sequence measuring data. The NARX network gets the characteristics of the electrical harmonics from practical data rather than the kinematic equations. Thus, the data-aware network approximates the behavior of the practical electrical parameter with real-time data and improves the retrodiction accuracy. Theoretical analysis demonstrates that the data-aware method maintains a reasonable consumption of computing resources. Experiments on a practical testbed of a cyber-physical system are implemented, and harmonic measurement and analysis accuracy are adopted to evaluate the measuring mechanism under a distributed metering network. Results demonstrate an improvement of the harmonics analysis precision and validate the asynchronous measuring method in cyber-physical energy systems. PMID:27548171

Blind separation of overlapping partials in harmonic musical notes using amplitude and phase reconstruction

NASA Astrophysics Data System (ADS)

de León, Jesús Ponce; Beltrán, José Ramón

2012-12-01

In this study, a new method of blind audio source separation (BASS) of monaural musical harmonic notes is presented. The input (mixed notes) signal is processed using a flexible analysis and synthesis algorithm (complex wavelet additive synthesis, CWAS), which is based on the complex continuous wavelet transform. When the harmonics from two or more sources overlap in a certain frequency band (or group of bands), a new technique based on amplitude similarity criteria is used to obtain an approximation to the original partial information. The aim is to show that the CWAS algorithm can be a powerful tool in BASS. Compared with other existing techniques, the main advantages of the proposed algorithm are its accuracy in the instantaneous phase estimation, its synthesis capability and that the only input information needed is the mixed signal itself. A set of synthetically mixed monaural isolated notes have been analyzed using this method, in eight different experiments: the same instrument playing two notes within the same octave and two harmonically related notes (5th and 12th intervals), two different musical instruments playing 5th and 12th intervals, two different instruments playing non-harmonic notes, major and minor chords played by the same musical instrument, three different instruments playing non-harmonically related notes and finally the mixture of a inharmonic instrument (piano) and one harmonic instrument. The results obtained show the strength of the technique.

Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections

DOE PAGES

Hung, Linda; da Jornada, Felipe H.; Souto-Casares, Jaime; ...

2016-08-15

Here, we present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local density approximation (LDA)–derived vertex function (Γ LDA ) andmore » quasiparticle-self-consistent (QS) iterations. We find that Γ LDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and the same sign for EAs. G0W0 and QS GWΓ LDA are more accurate for IPs, while G 0W 0Γ LDA and QS GW are best for EAs. For optical excitations, we find that perturbative GW-BSE underestimates the singlet excitation energy, while self-consistent GW-BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, in which G0W0 energies are used for occupied orbitals and G0W0Γ LDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.« less

Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections

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

Hung, Linda; da Jornada, Felipe H.; Souto-Casares, Jaime

Here, we present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local density approximation (LDA)–derived vertex function (Γ LDA ) andmore » quasiparticle-self-consistent (QS) iterations. We find that Γ LDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and the same sign for EAs. G0W0 and QS GWΓ LDA are more accurate for IPs, while G 0W 0Γ LDA and QS GW are best for EAs. For optical excitations, we find that perturbative GW-BSE underestimates the singlet excitation energy, while self-consistent GW-BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, in which G0W0 energies are used for occupied orbitals and G0W0Γ LDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.« less

Laser Raman spectroscopy of some local anesthetics

NASA Astrophysics Data System (ADS)

Alcolea, M.; Sigüenza, C.; Santos, M.; Gonzalez-Diaz, P. F.

1986-03-01

The Raman spectra of benzocaine and procaine hydrochlorides in solid phase are reported. From the assigned inversion and torsion modes we have also estimated the corresponding barriers by using the harmonic approximation.

Theoretical L-shell Coster-Kronig energies 11 or equal to z or equal to 103

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Huang, K. N.; Aoyagi, M.; Mark, H.

1976-01-01

Relativistic relaxed-orbital calculations of L-shell Coster-Kronig transition energies have been performed for all possible transitions in atoms with atomic numbers. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order approximation to the local approximation was thus included. Quantum-electrodynamic corrections were made. Each transition energy was computed as the difference between results of separate self-consistent-field calculations for the initial, singly ionized state and the final two-hole state. The following quantities are listed: total transition energy, 'electric' (Dirac-Hartree-Fock-Slater) contribution, magnetic and retardation contributions, and contributions due to vacuum polarization and self energy.

Self-consistent particle-in-cell simulations of fundamental and harmonic radio plasma emission mechanisms

NASA Astrophysics Data System (ADS)

Tsiklauri, D.; Thurgood, J. O.

2015-12-01

first co-author Jonathan O. Thurgood (QMUL) The simulation of three-wave interaction based plasma emission, an underlying mechanism for type III solar radio bursts, is a challenging task requiring fully-kinetic, multi-dimensional models. This paper aims to resolve a contradiction in past attempts, whereby some authors report that no such processes occur and others draw conflicting conclusions, by using 2D, fully kinetic, particle-in-cell simulations of relaxing electron beams. Here we present the results of particle-in-cell simulations which for different physical parameters permit or prohibit the plasma emission. We show that the possibility of plasma emission is contingent upon the frequency of the initial electrostatic waves generated by the bump-in-tail instability, and that these waves may be prohibited from participating in the necessary three-wave interactions due to the frequency beat requirements. We caution against simulating astrophysical radio bursts using unrealistically dense beams (a common approach which reduces run time), as the resulting non-Langmuir characteristics of the initial wave modes significantly suppresses the emission. Comparison of our results indicates that, contrary to the suggestions of previous authors, a plasma emission mechanism based on two counter-propagating beams is unnecessary in astrophysical context. Finally, we also consider the action of the Weibel instability, which generates an electromagnetic beam mode. As this provides a stronger contribution to electromagnetic energy than the emission, we stress that evidence of plasma emission in simulations must disentangle the two contributions and not simply interpret changes in total electromagnetic energy as the evidence of plasma emission. In summary, we present the first self-consistent demonstration of fundamental and harmonic plasma emission from a single-beam system via fully kinetic numerical simulation. Pre-print can be found at http://astro.qmul.ac.uk/~tsiklauri/jtdt1.pdf

Toward transparent and self-activated graphene harmonic transponder sensors

NASA Astrophysics Data System (ADS)

Huang, Haiyu Harry; Sakhdari, Maryam; Hajizadegan, Mehdi; Shahini, Ali; Akinwande, Deji; Chen, Pai-Yen

2016-04-01

We propose the concept and design of a transparent, flexible, and self-powered wireless sensor comprising a graphene-based sensor/frequency-modulator circuitry and a graphene antenna. In this all-graphene device, the multilayered-graphene antenna receives the fundamental tone at C band and retransmits the frequency-modulated sensed signal (harmonic tone) at X band. The frequency orthogonality between the received/re-transmitted signals may enable high-performance sensing in severe interference/clutter background. Here, a fully passive, quad-ring frequency multiplier is proposed using graphene field-effect transistors, of which the unique ambipolar charge transports render a frequency doubling effect with conversion gain being chemically sensitive to exposed gas/molecular/chemical/infectious agents. This transparent, light-weight, and self-powered system may potentially benefit a number of wireless sensing and diagnosis applications, particularly for smart contact lenses/glasses and microscope slides that require high optical transparency.

Dipolar effects on propagation of ultrashort laser pulse in one-dimensional para-nitroaniline (pNA) molecules

NASA Astrophysics Data System (ADS)

Zhao, Ke; Li, Hong-Yu; Liu, Ji-Cai; Wang, Chuan-Kui; Luo, Yi

2005-12-01

The dynamic behaviour of ultrashort (femtosecond) laser pulses in a molecular medium is studied by solving the full Maxwell-Bloch equations beyond the limits of the slowly varying envelope approximation and the rotating-wave approximation under the resonant and the non-resonant conditions. A one-dimensional asymmetric charge-transfer molecule, para-nitroaniline, is used as a model molecule whose electronic properties are calculated with the time-dependent hybrid density functional theory. Under the one-photon resonant condition, 4π pulse is separated into two sub-pulses. The weight of the second-harmonic component mainly contributed by the two-photon excitation becomes stronger with longer propagation time. Under the two-photon resonant condition, the separation of 4π pulse is not induced and many higher-order spectral components beyond the second-harmonic generation occur. Interestingly, when the pulse propagates for long enough, the carrier modification becomes so significant that a continuous spectrum is generated. The Fourier transform of the high-harmonic spectrum demonstrates that an even shorter laser pulse can be produced in both resonant and non-resonant propagations. The effects of permanent dipole moments on the pulse evolution are discussed.

Two-dimensional self-organization of an ordered Au silicide nanowire network on a Si(110)-16 x 2 surface.

PubMed

Hong, Ie-Hong; Yen, Shang-Chieh; Lin, Fu-Shiang

2009-08-17

A well-ordered two-dimensional (2D) network consisting of two crossed Au silicide nanowire (NW) arrays is self-organized on a Si(110)-16 x 2 surface by the direct-current heating of approximately 1.5 monolayers of Au on the surface at 1100 K. Such a highly regular crossbar nanomesh exhibits both a perfect long-range spatial order and a high integration density over a mesoscopic area, and these two self-ordering crossed arrays of parallel-aligned NWs have distinctly different sizes and conductivities. NWs are fabricated with widths and pitches as small as approximately 2 and approximately 5 nm, respectively. The difference in the conductivities of two crossed-NW arrays opens up the possibility for their utilization in nanodevices of crossbar architecture. Scanning tunneling microscopy/spectroscopy studies show that the 2D self-organization of this perfect Au silicide nanomesh can be achieved through two different directional electromigrations of Au silicide NWs along different orientations of two nonorthogonal 16 x 2 domains, which are driven by the electrical field of direct-current heating. Prospects for this Au silicide nanomesh are also discussed.

Comparison of light harmonic generation in Al and Ge consisted silicate materials

NASA Astrophysics Data System (ADS)

Smirnov, Vitaly A.; Vostrikova, Liubov I.

2018-04-01

The silicate materials are perspective for different areas of laser physics and photonics. In this paper the comparison of the nonlinear conversion with the generation of the light harmonic in Al- and Ge-containing silicate materials is presented. The peculiarities of the processes of the light harmonic generation in dependence on the concentrations of the chemical components are discussed and the influences of the additional small inclusion of the elements of fifth group and the rare-earth elements are estimated.

keV-Scale sterile neutrino sensitivity estimation with time-of-flight spectroscopy in KATRIN using self-consistent approximate Monte Carlo

NASA Astrophysics Data System (ADS)

Steinbrink, Nicholas M. N.; Behrens, Jan D.; Mertens, Susanne; Ranitzsch, Philipp C.-O.; Weinheimer, Christian

2018-03-01

We investigate the sensitivity of the Karlsruhe Tritium Neutrino Experiment (KATRIN) to keV-scale sterile neutrinos, which are promising dark matter candidates. Since the active-sterile mixing would lead to a second component in the tritium β-spectrum with a weak relative intensity of order sin ^2θ ≲ 10^{-6}, additional experimental strategies are required to extract this small signature and to eliminate systematics. A possible strategy is to run the experiment in an alternative time-of-flight (TOF) mode, yielding differential TOF spectra in contrast to the integrating standard mode. In order to estimate the sensitivity from a reduced sample size, a new analysis method, called self-consistent approximate Monte Carlo (SCAMC), has been developed. The simulations show that an ideal TOF mode would be able to achieve a statistical sensitivity of sin ^2θ ˜ 5 × 10^{-9} at one σ , improving the standard mode by approximately a factor two. This relative benefit grows significantly if additional exemplary systematics are considered. A possible implementation of the TOF mode with existing hardware, called gated filtering, is investigated, which, however, comes at the price of a reduced average signal rate.

Linear Water Waves

NASA Astrophysics Data System (ADS)

Kuznetsov, N.; Maz'ya, V.; Vainberg, B.

2002-08-01

This book gives a self-contained and up-to-date account of mathematical results in the linear theory of water waves. The study of waves has many applications, including the prediction of behavior of floating bodies (ships, submarines, tension-leg platforms etc.), the calculation of wave-making resistance in naval architecture, and the description of wave patterns over bottom topography in geophysical hydrodynamics. The first section deals with time-harmonic waves. Three linear boundary value problems serve as the approximate mathematical models for these types of water waves. The next section uses a plethora of mathematical techniques in the investigation of these three problems. The techniques used in the book include integral equations based on Green's functions, various inequalities between the kinetic and potential energy and integral identities which are indispensable for proving the uniqueness theorems. The so-called inverse procedure is applied to constructing examples of non-uniqueness, usually referred to as 'trapped nodes.'

Complex metabolic oscillations in plants forced by harmonic irradiance.

PubMed Central

Nedbal, Ladislav; Brezina, Vítezslav

2002-01-01

Plants exposed to harmonically modulated irradiance, approximately 1 + cos(omegat), exhibit a complex periodic pattern of chlorophyll fluorescence emission that can be deconvoluted into a steady-state component, a component that is modulated with the frequency of the irradiance (omega), and into at least two upper harmonic components (2omega and 3omega). A model is proposed that accounts for the upper harmonics in fluorescence emission by nonlinear negative feedback regulation of photosynthesis. In contrast to simpler linear models, the model predicts that the steady-state fluorescence component will depend on the frequency of light modulation, and that amplitudes of all fluorescence components will exhibit resonance peak(s) when the irradiance frequency is tuned to an internal frequency of a regulatory component. The experiments confirmed that the upper harmonic components appear and exhibit distinct resonant peaks. The frequency of autonomous oscillations observed earlier upon an abrupt increase in CO(2) concentration corresponds to the sharpest of the resonant peaks of the forced oscillations. We propose that the underlying principles are general for a wide spectrum of negative-feedback regulatory mechanisms. The analysis by forced harmonic oscillations will enable us to examine internal dynamics of regulatory processes that have not been accessible to noninvasive fluorescence monitoring to date. PMID:12324435

Distribution of distances between DNA barcode labels in nanochannels close to the persistence length

NASA Astrophysics Data System (ADS)

Reinhart, Wesley F.; Reifenberger, Jeff G.; Gupta, Damini; Muralidhar, Abhiram; Sheats, Julian; Cao, Han; Dorfman, Kevin D.

2015-02-01

We obtained experimental extension data for barcoded E. coli genomic DNA molecules confined in nanochannels from 40 nm to 51 nm in width. The resulting data set consists of 1 627 779 measurements of the distance between fluorescent probes on 25 407 individual molecules. The probability density for the extension between labels is negatively skewed, and the magnitude of the skewness is relatively insensitive to the distance between labels. The two Odijk theories for DNA confinement bracket the mean extension and its variance, consistent with the scaling arguments underlying the theories. We also find that a harmonic approximation to the free energy, obtained directly from the probability density for the distance between barcode labels, leads to substantial quantitative error in the variance of the extension data. These results suggest that a theory for DNA confinement in such channels must account for the anharmonic nature of the free energy as a function of chain extension.

The Z3 model of Saturns magnetic field and the Pioneer 11 vector helium magnetometer observations

NASA Technical Reports Server (NTRS)

Connerney, J. E. P.; Acuna, M. H.; Ness, N. F.

1984-01-01

Magnetic field observations obtained by the Pioneer 11 vector helium magnetometer are compared with the Z(sub 3) model magnetic field. These Pioneer 11 observations, obtained at close-in radial distances, constitute an important and independent test of the Z(sub 3) zonal harmonic model, which was derived from Voyager 1 and Voyager 2 fluxgate magnetometer observations. Differences between the Pioneer 11 magnetometer and the Z(sub 3) model field are found to be small (approximately 1%) and quantitatively consistent with the expected instrumental accuracy. A detailed examination of these differences in spacecraft payload coordinates shows that they are uniquely associated with the instrument frame of reference and operation. A much improved fit to the Pioneer 11 observations is obtained by rotation of the instrument coordinate system about the spacecraft spin axis by 1.4 degree. With this adjustment, possibly associated with an instrumental phase lag or roll attitude error, the Pioneer 11 vector helium magnetometer observations are fully consistent with the Voyager Z(sub 3) model.

Anisotropic Developments for Homogeneous Shear Flows

NASA Technical Reports Server (NTRS)

Cambon, Claude; Rubinstein, Robert

2006-01-01

The general decomposition of the spectral correlation tensor R(sub ij)(k) by Cambon et al. (J. Fluid Mech., 202, 295; J. Fluid Mech., 337, 303) into directional and polarization components is applied to the representation of R(sub ij)(k) by spherically averaged quantities. The decomposition splits the deviatoric part H(sub ij)(k) of the spherical average of R(sub ij)(k) into directional and polarization components H(sub ij)(sup e)(k) and H(sub ij)(sup z)(k). A self-consistent representation of the spectral tensor in the limit of weak anisotropy is constructed in terms of these spherically averaged quantities. The directional polarization components must be treated independently: models that attempt the same representation of the spectral tensor using the spherical average H(sub ij)(k) alone prove to be inconsistent with Navier-Stokes dynamics. In particular, a spectral tensor consistent with a prescribed Reynolds stress is not unique. The degree of anisotropy permitted by this theory is restricted by realizability requirements. Since these requirements will be less severe in a more accurate theory, a preliminary account is given of how to generalize the formalism of spherical averages to higher expansion of the spectral tensor. Directionality is described by a conventional expansion in spherical harmonics, but polarization requires an expansion in tensorial spherical harmonics generated by irreducible representations of the spatial rotation group SO(exp 3). These expansions are considered in more detail in the special case of axial symmetry.

Explicit approximations to estimate the perturbative diffusivity in the presence of convectivity and damping. I. Semi-infinite slab approximations

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

Berkel, M. van; Fellow of the Japan Society for the Promotion of Science; FOM Institute DIFFER-Dutch Institute for Fundamental Energy Research, Association EURATOM- FOM, Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein

2014-11-15

In this paper, a number of new approximations are introduced to estimate the perturbative diffusivity (χ), convectivity (V), and damping (τ) in cylindrical geometry. For this purpose, the harmonic components of heat waves induced by localized deposition of modulated power are used. The approximations are based on semi-infinite slab approximations of the heat equation. The main result is the approximation of χ under the influence of V and τ based on the phase of two harmonics making the estimate less sensitive to calibration errors. To understand why the slab approximations can estimate χ well in cylindrical geometry, the relationships betweenmore » heat transport models in slab and cylindrical geometry are studied. In addition, the relationship between amplitude and phase with respect to their derivatives, used to estimate χ, is discussed. The results are presented in terms of the relative error for the different derived approximations for different values of frequency, transport coefficients, and dimensionless radius. The approximations show a significant region in which χ, V, and τ can be estimated well, but also regions in which the error is large. Also, it is shown that some compensation is necessary to estimate V and τ in a cylindrical geometry. On the other hand, errors resulting from the simplified assumptions are also discussed showing that estimating realistic values for V and τ based on infinite domains will be difficult in practice. This paper is the first part (Part I) of a series of three papers. In Part II and Part III, cylindrical approximations based directly on semi-infinite cylindrical domain (outward propagating heat pulses) and inward propagating heat pulses in a cylindrical domain, respectively, will be treated.« less

Structure of physical crystalline membranes within the self-consistent screening approximation.

PubMed

Gazit, Doron

2009-10-01

The anomalous exponents governing the long-wavelength behavior of the flat phase of physical crystalline membranes are calculated within a self-consistent screening approximation (SCSA) applied to second order expansion in 1/dC ( dC is the codimension), extending the seminal work of Le Doussal and Radzihovsky [Phys. Rev. Lett. 69, 1209 (1992)]. In particular, the bending rigidity is found to harden algebraically in the long-wavelength limit with an exponent eta=0.789... , which is used to extract the elasticity softening exponent eta(u)=0.422... , and the roughness exponent zeta=0.605... . The scaling relation eta(u)=2-2eta is proven to hold to all orders in SCSA. Further, applying the SCSA to an expansion in 1/dC , is found to be essential, as no solution to the self-consistent equations is found in a two-bubble level, which is the naive second-order expansion. Surprisingly, even though the expansion parameter for physical membrane is 1/dC=1 , the SCSA applied to second-order expansion deviates only slightly from the first order, increasing zeta by mere 0.016. This supports the high quality of the SCSA for physical crystalline membranes, as well as improves the comparison to experiments and numerical simulations of these systems. The prediction of SCSA applied to first order expansion for the Poisson ratio is shown to be exact to all orders.

Effect of squeeze on electrostatic TG wave damping

NASA Astrophysics Data System (ADS)

Ashourvan, A.; Dubin, D. H. E.

2013-03-01

We present a 1D theory, neglecting radial dependency, for the damping of cylindrically symmetric plasma modes due to a cylindrically symmetric squeeze potential Vsq(z), applied to the axial midpoint of a non-neutral plasma column. Inside the plasma, particles experience a much smaller, Debye shielded squeeze potential φ0(z) of magnitude φs. The squeeze divides the plasma into passing and trapped particles; the latter cannot pass over the squeeze. Both analytical and computer simulation methods were used to study a 1D squeezed plasma mode. For our analytical study, in the regime where qφs/T ≪ 1, we assume the trapped particle population to be negligibly small and we treat qφ0(z) as a pertubation in the equilibrium hamiltonian. Our computer simulations consist of solving the 1D Vlasov-Poisson system and obtaining the damping rate for a self-consistent plasma mode. Damping of the mode in collisionless theory is caused by Landau resonances at energies En for which the bounce frequency ωb(En) and the wave frequency ω satisfy ω = nωb(En). Particles experience a non-sinusoidal wave potential along their bounce orbits due to the squeeze potential. As a result, the squeeze induces bounce harmonics with n ≫ 1 in the perturbed distribution. The harmonics allow resonances at energies En ≤ T and cause a substantial damping, even at wave phase velocities much larger than the thermal velocity, which is not expected for an unsqueezed plasma. In the regime ω/k≫√T/m (k is the wave number) and T ≫ qφs, the resonance damping rate has a |Vsq|2 dependence. This behavior is consistent with the observed experimental results.

Self-organization, the cascade model, and natural hazards.

PubMed

Turcotte, Donald L; Malamud, Bruce D; Guzzetti, Fausto; Reichenbach, Paola

2002-02-19

We consider the frequency-size statistics of two natural hazards, forest fires and landslides. Both appear to satisfy power-law (fractal) distributions to a good approximation under a wide variety of conditions. Two simple cellular-automata models have been proposed as analogs for this observed behavior, the forest fire model for forest fires and the sand pile model for landslides. The behavior of these models can be understood in terms of a self-similar inverse cascade. For the forest fire model the cascade consists of the coalescence of clusters of trees; for the sand pile model the cascade consists of the coalescence of metastable regions.

An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

1980-01-01

The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

Self-organization, the cascade model, and natural hazards

PubMed Central

Turcotte, Donald L.; Malamud, Bruce D.; Guzzetti, Fausto; Reichenbach, Paola

2002-01-01

We consider the frequency-size statistics of two natural hazards, forest fires and landslides. Both appear to satisfy power-law (fractal) distributions to a good approximation under a wide variety of conditions. Two simple cellular-automata models have been proposed as analogs for this observed behavior, the forest fire model for forest fires and the sand pile model for landslides. The behavior of these models can be understood in terms of a self-similar inverse cascade. For the forest fire model the cascade consists of the coalescence of clusters of trees; for the sand pile model the cascade consists of the coalescence of metastable regions. PMID:11875206

Self-lubricating layer consist of polytetrafluoroethylene micropowders and fluorocarbon acrylate resin formation on surface of geotextile

NASA Astrophysics Data System (ADS)

Long, Xiaoyun; He, Lifen; Zhang, Yan; Ge, Mingqiao

2018-04-01

In this study, the self-lubricating layer consist of polytetrafluoroethylene (PTFE) micropowders and two types fluorocarbon acrylate resin were formed on the surface of geotextile, to improves the evenness and decreases the frictional angle value of geotextile surface. The surface and cross section morphology of geotextile were examined by scanning electron microscopy (SEM). It was determined that composite resin emulsion was evenly coated on the surface of geotextile, to form a even and complete self-lubricating layer, and it was strongly combined with the geotextile due to formation of the transition layer. The tensile fracture stress and strain values of samples were evaluated by mechanical properties measurement, the tensile fracture stress of the untreated and treated sample was approximately 5329 kN/m and 5452 kN/m while the elongation at the yield of them was approximately 85% to 83.9%, respectively. In addition, the frictional angle values of municipal solid waste (MSW)/geotextile interface was measured by the tilt table test, the values of untreated sample was 28.1° and 24.2° under the dry and moist condition, the values of treated sample was 16.2° and 9.8°, respectively.

Molecular structure, nonlinear optical studies and spectroscopic analysis of chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one by DFT calculations

NASA Astrophysics Data System (ADS)

Kumar, Amit; Kumar, Rajesh; Gupta, Archana; Tandon, Poonam; D'silva, E. Deepak

2017-12-01

A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of nonlinear optical chalcone derivative (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP). The FT-IR and FT-Raman spectra of the molecule in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP level with 6-311++G (d,p) basis set have been carried out to derive useful information about the molecular structure and to assign the relevant electronic and vibrational features. These calculations reveal that the optimized geometry closely resembles the experimental XRD data. The vibrational spectra were analyzed on the basis of the potential energy distribution (PED) of each vibrational mode, which allowed us to obtain a quantitative as well as qualitative interpretation of FT-IR and FT-Raman spectra. The UV-vis spectrum was recorded in methanol solution. The excited state properties have been determined by TD-DFT method and the effect of solvent was analyzed by PCM model. The most prominent transition corresponds to π→π∗. The reactivity parameters as chemical potential, global hardness, and electrophilicity index have also been calculated. To provide an explicit assignment and analysis of 13C and 1H NMR spectra, theoretical calculations on chemical shift of the title compound were done through GIAO method at B3LYP/6-311++G (d,p) level. The Mulliken's population analysis shows one of the simplest pictures of charge distribution. The standard statistical thermodynamic functions like heat capacity at constant pressure (Cop,m), entropy (Som) and enthalpy (Hom) were obtained from the theoretical harmonic frequencies for the optimized molecule. The nonlinear optical properties of title molecule are also addressed theoretically. Two contributions, vibrational and electronic, to the electrical properties polarizability and first order hyperpolarizability of 3Br4MSP have been evaluated using the self-consistent field wave functions within the double harmonic oscillator approximation.

Application of least mean square algorithm to suppression of maglev track-induced self-excited vibration

NASA Astrophysics Data System (ADS)

Zhou, D. F.; Li, J.; Hansen, C. H.

2011-11-01

Track-induced self-excited vibration is commonly encountered in EMS (electromagnetic suspension) maglev systems, and a solution to this problem is important in enabling the commercial widespread implementation of maglev systems. Here, the coupled model of the steel track and the magnetic levitation system is developed, and its stability is investigated using the Nyquist criterion. The harmonic balance method is employed to investigate the stability and amplitude of the self-excited vibration, which provides an explanation of the phenomenon that track-induced self-excited vibration generally occurs at a specified amplitude and frequency. To eliminate the self-excited vibration, an improved LMS (Least Mean Square) cancellation algorithm with phase correction (C-LMS) is employed. The harmonic balance analysis shows that the C-LMS cancellation algorithm can completely suppress the self-excited vibration. To achieve adaptive cancellation, a frequency estimator similar to the tuner of a TV receiver is employed to provide the C-LMS algorithm with a roughly estimated reference frequency. Numerical simulation and experiments undertaken on the CMS-04 vehicle show that the proposed adaptive C-LMS algorithm can effectively eliminate the self-excited vibration over a wide frequency range, and that the robustness of the algorithm suggests excellent potential for application to EMS maglev systems.

Assessing exchange-correlation functionals for elasticity and thermodynamics of α -ZrW2O8 : A density functional perturbation theory study

NASA Astrophysics Data System (ADS)

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

2018-04-01

Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼ 2 % with PBEsol and ∼ 6 % with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP0 = 192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

Hamiltonian BFV-BRST theory of closed quantum cosmological models

NASA Astrophysics Data System (ADS)

Kamenshchik, A. Yu.; Lyakhovich, S. L.

1997-02-01

We introduce and study a new discrete basis of gravity constraints by making use of harmonic expansion for closed cosmological models. The full set of constraints is split into area-preserving spatial diffeomorphisms, forming closed subalgebra, and Virasoro-like generators. Operational Hamiltonian BFV-BRST quantization is performed in the framework of perturbative expansion in the dimensionless parameter, which is a positive power of the ratio of Planckian volume to the volume of the Universe. For the (N + 1)-dimensional generalization of stationary closed Bianchi-I cosmology the nilpotency condition for the BRST operator is examined in the first quantum approximation. It turns out that a certain relationship between the dimensionality of the space and the spectrum of matter fields emerges from the requirement of quantum consistency of the model.

Hamiltonian BFV-BRST theory of closed quantum cosmological models

NASA Astrophysics Data System (ADS)

Kamenshchik, A. Yu.; Lyakhovich, S. L.

1997-08-01

We introduce and study a new discrete basis of gravity constraints by making use of the harmonic expansion for closed cosmological models. The full set of constraints is split into area-preserving spatial diffeomorphisms, forming a closed subalgebra, and Virasoro-like generators. The operatorial Hamiltonian BFV-BRST quantization is performed in the framework of a perturbative expansion in the dimensionless parameter which is a positive power of the ratio of the Planck volume to the volume of the Universe. For the (N + 1) - dimensional generalization of a stationary closed Bianchi-I cosmology the nilpotency condition for the BRST operator is examined in the first quantum approximation. It turns out that a relationship between the dimensionality of the space and the spectrum of matter fields emerges from the requirement of quantum consistency of the model.

Dexterity optimization by port placement in robot-assisted minimally invasive surgery

NASA Astrophysics Data System (ADS)

Selha, Shaun; Dupont, Pierre; Howe, Robert D.; Torchiana, David F.

2002-02-01

A computer-based algorithm has been developed which uses preoperative images to provide a surgeon with a list of feasible port triplets ranked according to tool dexterity and endoscopic view quality at each surgical site involved in a procedure. A computer simulation allows the surgeon to select from among the proposed port locations. The procedure selected for the development of the system consists of a coronary artery bypass graft (CABG). In this procedure, the interior mammary artery (IMA) is mobilized from the interior chest wall, and one end is attached to the coronary arteries to provide a new blood supply for the heart. Approximately 10-20 cm is dissected free, using blunt dissection and a harmonic scalpel or electrocautery. At present, the port placement system is being evaluated in clinical trials.

Free energy landscape from path-sampling: application to the structural transition in LJ38

NASA Astrophysics Data System (ADS)

Adjanor, G.; Athènes, M.; Calvo, F.

2006-09-01

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy landscape. We calculate the free energy profile along the Q4 bond orientational order parameter. At high or moderate temperature the results obtained using the non-equilibrium approach are consistent with those obtained using conventional equilibrium methods, including parallel tempering and Wang-Landau Monte Carlo simulations. At lower temperatures, the non-equilibrium approach becomes more efficient in exploring the relevant inherent structures. In particular, the free energy agrees with the predictions of the harmonic superposition approximation.

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media.

PubMed

Ma, Manman; Xu, Zhenli

2014-12-28

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

Simulation of Vortex Structure in Supersonic Free Shear Layer Using Pse Method

NASA Astrophysics Data System (ADS)

Guo, Xin; Wang, Qiang

The method of parabolized stability equations (PSE) are applied in the analysis of nonlinear stability and the simulation of flow structure in supersonic free shear layer. High accuracy numerical techniques including self-similar basic flow, high order differential method, appropriate transformation and decomposition of nonlinear terms are adopted and developed to solve the PSE effectively for free shear layer. The spatial evolving unstable waves which dominate the flow structure are investigated through nonlinear coupling spatial marching methods. The nonlinear interactions between harmonic waves are further analyzed and instantaneous flow field are obtained by adding the harmonic waves into basic flow. Relevant data agree well with that of DNS. The results demonstrate that T-S wave does not keeping growing exponential as the linear evolution, the energy transfer to high order harmonic modes and finally all harmonic modes get saturation due to the nonlinear interaction; Mean flow distortion is produced by the nonlinear interaction between the harmonic and its conjugate harmonic, makes great change to the average flow and increases the thickness of shear layer; PSE methods can well capture the large scale nonlinear flow structure in the supersonic free shear layer such as vortex roll-up, vortex pairing and nonlinear saturation.

Self-Consistency of the Theory of Elementary Stage Rates of Reversible Processes and the Equilibrium Distribution of Reaction Mixture Components

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2018-06-01

An analysis is presented of one of the key concepts of physical chemistry of condensed phases: the theory self-consistency in describing the rates of elementary stages of reversible processes and the equilibrium distribution of components in a reaction mixture. It posits that by equating the rates of forward and backward reactions, we must obtain the same equation for the equilibrium distribution of reaction mixture components, which follows directly from deducing the equation in equilibrium theory. Ideal reaction systems always have this property, since the theory is of a one-particle character. Problems arise in considering interparticle interactions responsible for the nonideal behavior of real systems. The Eyring and Temkin approaches to describing nonideal reaction systems are compared. Conditions for the self-consistency of the theory for mono- and bimolecular processes in different types of interparticle potentials, the degree of deviation from the equilibrium state, allowing for the internal motions of molecules in condensed phases, and the electronic polarization of the reagent environment are considered within the lattice gas model. The inapplicability of the concept of an activated complex coefficient for reaching self-consistency is demonstrated. It is also shown that one-particle approximations for considering intermolecular interactions do not provide a theory of self-consistency for condensed phases. We must at a minimum consider short-range order correlations.

Self-consistent approach for neutral community models with speciation

NASA Astrophysics Data System (ADS)

Haegeman, Bart; Etienne, Rampal S.

2010-03-01

Hubbell’s neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is particularly simple, describing speciation as a point-mutation event in a birth of a single individual. The stationary species abundance distribution of the basic model, which can be solved exactly, fits empirical data of distributions of species’ abundances surprisingly well. More realistic speciation models have been proposed such as the random-fission model in which new species appear by splitting up existing species. However, no analytical solution is available for these models, impeding quantitative comparison with data. Here, we present a self-consistent approximation method for neutral community models with various speciation modes, including random fission. We derive explicit formulas for the stationary species abundance distribution, which agree very well with simulations. We expect that our approximation method will be useful to study other speciation processes in neutral community models as well.

The structure of mass-loading shocks. [interaction of solar wind with cometary coma or local interstellar medium using two-fluid model

NASA Technical Reports Server (NTRS)

Zank, G. P.; Khabibrakhmanov, I. KH.; Story, T.

1993-01-01

A new two-fluid model which describes mass loading in the solar wind (e.g., the interaction of the solar wind with a cometary coma or the local interstellar medium) is presented. The self-consistent back-reaction of the mass-loaded ions is included through their effective scattering in low-frequency MHD turbulence and the invocation of a diffusive approximation. Such an approximation has the advantage of introducing self-consistent dissipation coefficients into the governing equations, thereby facilitating the investigation of the internal structure of shocks in mass-loading environments. To illustrate the utility of the new model, we consider the structure of cometary shocks in the hypersonic one-dimensional limit, finding that the incoming solar wind is slowed by both mass loading and the development of a large cometary ion pressure gradient. The shock is broadened and smoothed by the cometary ions with a thickness of the order of the cometary ion diffusion scale.

Fast calculation of low altitude disturbing gravity for ballistics

NASA Astrophysics Data System (ADS)

Wang, Jianqiang; Wang, Fanghao; Tian, Shasha

2018-03-01

Fast calculation of disturbing gravity is a key technology in ballistics while spherical cap harmonic(SCH) theory can be used to solve this problem. By using adjusted spherical cap harmonic(ASCH) methods, the spherical cap coordinates are projected into a global coordinates, then the non-integer associated Legendre functions(ALF) of SCH are replaced by integer ALF of spherical harmonics(SH). This new method is called virtual spherical harmonics(VSH) and some numerical experiment were done to test the effect of VSH. The results of earth's gravity model were set as the theoretical observation, and the model of regional gravity field was constructed by the new method. Simulation results show that the approximated errors are less than 5mGal in the low altitude range of the central region. In addition, numerical experiments were conducted to compare the calculation speed of SH model, SCH model and VSH model, and the results show that the calculation speed of the VSH model is raised one order magnitude in a small scope.

Reconciling phase diffusion and Hartree-Fock approximation in condensate systems

NASA Astrophysics Data System (ADS)

Giorgi, Gian Luca; de Pasquale, Ferdinando

2012-01-01

Despite the weakly interacting regime, the physics of Bose-Einstein condensates is widely affected by particle-particle interactions. They determine quantum phase diffusion, which is known to be the main cause of loss of coherence. Studying a simple model of two interacting Bose systems, we show how to predict the appearance of phase diffusion beyond the Bogoliubov approximation, providing a self-consistent treatment in the framework of a generalized Hartree-Fock-Bogoliubov perturbation theory.

REVIEW ARTICLE: Harmonically mode-locked semiconductor-based lasers as high repetition rate ultralow noise pulse train and optical frequency comb sources

NASA Astrophysics Data System (ADS)

Quinlan, F.; Ozharar, S.; Gee, S.; Delfyett, P. J.

2009-10-01

Recent experimental work on semiconductor-based harmonically mode-locked lasers geared toward low noise applications is reviewed. Active, harmonic mode-locking of semiconductor-based lasers has proven to be an excellent way to generate 10 GHz repetition rate pulse trains with pulse-to-pulse timing jitter of only a few femtoseconds without requiring active feedback stabilization. This level of timing jitter is achieved in long fiberized ring cavities and relies upon such factors as low noise rf sources as mode-lockers, high optical power, intracavity dispersion management and intracavity phase modulation. When a high finesse etalon is placed within the optical cavity, semiconductor-based harmonically mode-locked lasers can be used as optical frequency comb sources with 10 GHz mode spacing. When active mode-locking is replaced with regenerative mode-locking, a completely self-contained comb source is created, referenced to the intracavity etalon.

The relationship between mean anomaly block sizes and spherical harmonic representations. [of earth gravity

NASA Technical Reports Server (NTRS)

Rapp, R. H.

1977-01-01

The frequently used rule specifying the relationship between a mean gravity anomaly in a block whose side length is theta degrees and a spherical harmonic representation of these data to degree l-bar is examined in light of the smoothing parameter used by Pellinen (1966). It is found that if the smoothing parameter is not considered, mean anomalies computed from potential coefficients can be in error by about 30% of the rms anomaly value. It is suggested that the above mentioned rule should be considered only a crude approximation.

Role of Acentric Displacements on the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F

PubMed Central

2015-01-01

Two lead fluorocarbonates, RbPbCO3F and CsPbCO3F, were synthesized and characterized. The materials were synthesized through solvothermal and conventional solid-state techniques. RbPbCO3F and CsPbCO3F were structurally characterized by single-crystal X-ray diffraction and exhibit three-dimensional (3D) crystal structures consisting of corner-shared PbO6F2 polyhedra. For RbPbCO3F, infrared and ultraviolet–visible spectroscopy and thermogravimetric and differential thermal analysis measurements were performed. RbPbCO3F is a new noncentrosymmetric material and crystallizes in the achiral and nonpolar space group P6̅m2 (crystal class 6̅m2). Powder second-harmonic generation (SHG) measurements on RbPbCO3F and CsPbCO3F using 1064 nm radiation revealed an SHG efficiency of approximately 250 and 300 × α-SiO2, respectively. Charge constants d33 of approximately 72 and 94 pm/V were obtained for RbPbCO3F and CsPbCO3F, respectively, through converse piezoelectric measurements. Electronic structure calculations indicate that the nonlinear optical response originates from the distorted PbO6F2 polyhedra, because of the even–odd parity mixing of the O 2p states with the nearly spherically symmetric 6s electrons of Pb2+. The degree of inversion symmetry breaking is quantified using a mode-polarization vector analysis and is correlated with cation size mismatch, from which it is possible to deduce the acentric properties of 3D alkali-metal fluorocarbonates. PMID:24867361

Computational Prediction of Kinetic Rate Constants

DTIC Science & Technology

2006-11-30

without requiring additional data. Zero-point energy ( ZPE ) anharmonicity has a large effect on the accuracy of approximate partition function estimates. If...the accurate ZPE is taken into account, separable approximation partition functions using the most accurate torsion treatment and harmonic treatments...for the remaining degrees of freedom agree with accurate QM partition functions to within a mean accuracy of 9%. If no ZPE anharmonicity correction

Time-Frequency Analysis Reveals Pairwise Interactions in Insect Swarms

NASA Astrophysics Data System (ADS)

Puckett, James G.; Ni, Rui; Ouellette, Nicholas T.

2015-06-01

The macroscopic emergent behavior of social animal groups is a classic example of dynamical self-organization, and is thought to arise from the local interactions between individuals. Determining these interactions from empirical data sets of real animal groups, however, is challenging. Using multicamera imaging and tracking, we studied the motion of individual flying midges in laboratory mating swarms. By performing a time-frequency analysis of the midge trajectories, we show that the midge behavior can be segmented into two distinct modes: one that is independent and composed of low-frequency maneuvers, and one that consists of higher-frequency nearly harmonic oscillations conducted in synchrony with another midge. We characterize these pairwise interactions, and make a hypothesis as to their biological function.

Effect of polarizable lone pair cations on the second-harmonic generation (SHG) properties of noncentrosymmetric (NCS) Bi(2-x)Y(x)TeO₅ (x = 0-0.2).

PubMed

Jo, Hongil; Kim, Yeong Hun; Lee, Dong Woo; Ok, Kang Min

2014-08-14

Y(3+)-doped noncentrosymmetric (NCS) bismuth tellurite materials, Bi(2-x)Y(x)TeO5 (x = 0, 0.1, and 0.2), have been synthesized through standard solid-state reactions and structurally characterized by powder neutron diffraction. The reported NCS materials crystallize in the orthorhombic space group Abm2 (no. 39), and exhibit pseudo-three-dimensional frameworks that are composed of BiO3, BiO5, and TeO3 polyhedra. Detailed diffraction studies show that the cell volume of Bi(2-x)Y(x)TeO5 decreases with an increasing amount of Y(3+)on the Bi(3+) sites. However, no ordering between Bi(3+) and Y(3+) was observed in the Bi(2-x)Y(x)TeO5. Powder second-harmonic generation (SHG) measurements, using 1064 nm radiation, reveal that Bi2TeO5, Bi(1.9)Y(0.1)TeO5, and Bi(1.8)Y(0.2)TeO5 exhibit SHG efficiencies of approximately 300, 200, and 60 times that of α-SiO2, respectively. The reduction in SHG for Y(3+)-doped materials is consistent with the lack of net moment originating from polyhedra with a polarizable Bi(3+) cation.

Type 2 and type 3 burst theory

NASA Technical Reports Server (NTRS)

Smith, D. F.

1973-01-01

The present state of the theory of type 3 bursts is reviewed by dividing the problem into the exciting agency, radiation source, and propagation of radiation between the source and the observer. In-situ measurements indicate that the excitors are electron streams of energy about 40 keV which are continuously relaxing. An investigation of neutralization of an electron stream indicates that n sub s is much less than 100,000 n sub e, where n sub s is the stream density and n sub e the coronal electron density. In situ observations are consistent with this result. An analysis of propagation of electrons in the current sheets of coronal streamers shows that such propagation at heights greater than 1 solar radius is impossible. The mechanisms for radiation are reviewed; it is shown that fundamental radiation at high frequencies (approximately 100 MHz) is highly beamed in the radial direction and that near the earth second harmonic radiation must be dominant. Because of beaming of the fundamental at high frequencies, it can often be quite weak near the limb so that the second harmonic is dominant. In considering propagation to the observer, the results of scattering of radiation are discussed. The present state of the theory of type 2 bursts is reviewed in the same manner as type 3 bursts.

Vocal tract resonances in singing: The soprano voice

NASA Astrophysics Data System (ADS)

Joliveau, Elodie; Smith, John; Wolfe, Joe

2004-10-01

The vocal tract resonances of trained soprano singers were measured while they sang a range of vowels softly at different pitches. The measurements were made by broad band acoustic excitation at the mouth, which allowed the resonances of the tract to be measured simultaneously with and independently from the harmonics of the voice. At low pitch, when the lowest resonance frequency R1 exceeded f0, the values of the first two resonances R1 and R2 varied little with frequency and had values consistent with normal speech. At higher pitches, however, when f0 exceeded the value of R1 observed at low pitch, R1 increased with f0 so that R1 was approximately equal to f0. R2 also increased over this high pitch range, probably as an incidental consequence of the tuning of R1. R3 increased slightly but systematically, across the whole pitch range measured. There was no evidence that any resonances are tuned close to harmonics of the pitch frequency except for R1 at high pitch. The variations in R1 and R2 at high pitch mean that vowels move, converge, and overlap their positions on the vocal plane (R2,R1) to an extent that implies loss of intelligibility. .

3D-MHD Simulations of the Madison Dynamo Experiment

NASA Astrophysics Data System (ADS)

Bayliss, R. A.; Forest, C. B.; Wright, J. C.; O'Connell, R.

2003-10-01

Growth, saturation and turbulent evolution of the Madison dynamo experiment is investigated numerically using a 3-D pseudo-spectral simulation of the MHD equations; results of the simulations are used to predict behavior of the experiment. The code solves the self-consistent full evolution of the magnetic and velocity fields. The code uses a spectral representation via spherical harmonic basis functions of the vector fields in longitude and latitude, and fourth order finite differences in the radial direction. The magnetic field evolution has been benchmarked against the laminar kinematic dynamo predicted by M.L. Dudley and R.W. James [Proc. R. Soc. Lond. A 425. 407-429 (1989)]. Initial results indicate that saturation of the magnetic field occurs so that the resulting perturbed backreaction of the induced magnetic field changes the velocity field such that it would no longer be linearly unstable, suggesting non-linear terms are necessary for explaining the resulting state. Saturation and self-excitation depend in detail upon the magnetic Prandtl number.

Harmonic and Anharmonic Behaviour of a Simple Oscillator

ERIC Educational Resources Information Center

O'Shea, Michael J.

2009-01-01

We consider a simple oscillator that exhibits harmonic and anharmonic regimes and analyse its behaviour over the complete range of possible amplitudes. The oscillator consists of a mass "m" fixed at the midpoint of a horizontal rope. For zero initial rope tension and small amplitude the period of oscillation, tau, varies as tau is approximately…

Quantum damped oscillator I: Dissipation and resonances

NASA Astrophysics Data System (ADS)

Chruściński, Dariusz; Jurkowski, Jacek

2006-04-01

Quantization of a damped harmonic oscillator leads to so called Bateman’s dual system. The corresponding Bateman’s Hamiltonian, being a self-adjoint operator, displays the discrete family of complex eigenvalues. We show that they correspond to the poles of energy eigenvectors and the corresponding resolvent operator when continued to the complex energy plane. Therefore, the corresponding generalized eigenvectors may be interpreted as resonant states which are responsible for the irreversible quantum dynamics of a damped harmonic oscillator.

Adaptive Piezoelectric Circuitry Sensor Network with High-Frequency Harmonics Interrogation for Structural Damage Detection

DTIC Science & Technology

2014-09-17

AFRL-OSR-VA-TR-2014-0255 ADAPTIVE PIEZOELECTRIC CIRCUITRY SENSOR NETWORK KON -WELL WANG MICHIGAN UNIV ANN ARBOR Final Report 09/17/2014 DISTRIBUTION A...Harmonics Interrogation for Structural Damage Detection FA9550-11-1-0072 Kon -Well Wang and Jiong Tang The Regents of the University of Michigan, 3003...mechanism. These efforts have yielded a complete methodology of adaptive high-frequency piezoelectric self-sensing interrogation. None None None SAR Kon

Effects of organic and inorganic nitrate on aortic and carotid haemodynamics in heart failure with preserved ejection fraction.

PubMed

Chirinos, Julio A; Londono-Hoyos, Francisco; Zamani, Payman; Beraun, Melissa; Haines, Philip; Vasim, Izzah; Varakantam, Swapna; Phan, Timothy S; Cappola, Thomas P; Margulies, Kenneth B; Townsend, Raymond R; Segers, Patrick

2017-11-01

To assess the haemodynamic effects of organic vs. inorganic nitrate administration among patients with heart failure with preserved ejection fraction (HFpEF). We assessed carotid and aortic pressure-flow relations non-invasively before and after the administration of 0.4 mg of sublingual nitroglycerin (n = 26), and in a separate sub-study, in response to 12.9 mmoL of inorganic nitrate (n = 16). Nitroglycerin did not consistently reduce wave reflections arriving at the proximal aorta (change in real part of reflection coefficient, 1st harmonic: -0.09; P = 0.01; 2nd harmonic: -0.045, P = 0.16; 3rd harmonic: +0.087; P = 0.05), but produced profound vasodilatation in the carotid territory, with a significant reduction in systolic blood pressure (133.6 vs. 120.5 mmHg; P = 0.011) and a marked reduction in carotid bed vascular resistance (19 580 vs. 13 078 dynes · s/cm 5 ; P = 0.001) and carotid characteristic impedance (3440 vs. 1923 dynes · s/cm 5 ; P = 0.002). Inorganic nitrate, in contrast, consistently reduced wave reflections across the first three harmonics (change in real part of reflection coefficient, 1st harmonic: -0.12; P = 0.03; 2nd harmonic: -0.11, P = 0.01; 3rd harmonic: -0.087; P = 0.09) and did not reduce blood pressure, carotid bed vascular resistance, or carotid characteristic impedance (P = NS). Nitroglycerin produces marked vasodilatation in the carotid circulation, with a pronounced reduction in blood pressure and inconsistent effects on central wave reflections. Inorganic nitrate, in contrast, produces consistent reductions in wave reflections, and unlike nitroglycerin, it does so without significant hypotension or cerebrovascular dilatation. These haemodynamic differences may underlie the different effects on exercise capacity and side effect profile of inorganic vs. organic nitrate in HFpEF. © 2017 The Authors. European Journal of Heart Failure © 2017 European Society of Cardiology.

Concentration of stresses and strains in a notched cyclinder of a viscoplastic material under harmonic loading

NASA Astrophysics Data System (ADS)

Zhuk, Ya A.; Senchenkov, I. K.

1999-02-01

Certain aspects of the correct definitions of stress and strain concentration factors for elastic-viscoplastic solids under cyclic loading are discussed. Problems concerning the harmonic kinematic excitation of cylindrical specimens with a lateral V-notch are examined. The behavior of the material of a cylinder is modeled using generalized flow theory. An approximate model based on the concept of complex moduli is used for comparison. Invariant characteristics such as stress and strain intensities and maximum principal stress and strain are chosen as constitutive quantities for concentration-factor definitions. The behavior of time-varying factors is investigated. Concentration factors calculated in terms of the amplitudes of the constitutive quantities are used as representative characteristics over the cycle of vibration. The dependences of the concentration factors on the loads are also studied. The accuracy of Nueber's and Birger's formulas is evaluated. The solution of the problem in the approximate formulation agrees with its solution in the exact formulation. The possibilities of the approximate model for estimating low-cycle fatigue are evaluated.

Normalization of Gravitational Acceleration Models

NASA Technical Reports Server (NTRS)

Eckman, Randy A.; Brown, Aaron J.; Adamo, Daniel R.

2011-01-01

Unlike the uniform density spherical shell approximations of Newton, the con- sequence of spaceflight in the real universe is that gravitational fields are sensitive to the nonsphericity of their generating central bodies. The gravitational potential of a nonspherical central body is typically resolved using spherical harmonic approximations. However, attempting to directly calculate the spherical harmonic approximations results in at least two singularities which must be removed in order to generalize the method and solve for any possible orbit, including polar orbits. Three unique algorithms have been developed to eliminate these singularities by Samuel Pines [1], Bill Lear [2], and Robert Gottlieb [3]. This paper documents the methodical normalization of two1 of the three known formulations for singularity-free gravitational acceleration (namely, the Lear [2] and Gottlieb [3] algorithms) and formulates a general method for defining normalization parameters used to generate normalized Legendre Polynomials and ALFs for any algorithm. A treatment of the conventional formulation of the gravitational potential and acceleration is also provided, in addition to a brief overview of the philosophical differences between the three known singularity-free algorithms.

Time-Dependent Parabolic Finite Difference Formulation for Harmonic Sound Propagation in a Two-Dimensional Duct with Flow

NASA Technical Reports Server (NTRS)

Kreider, Kevin L.; Baumeister, Kenneth J.

1996-01-01

An explicit finite difference real time iteration scheme is developed to study harmonic sound propagation in aircraft engine nacelles. To reduce storage requirements for future large 3D problems, the time dependent potential form of the acoustic wave equation is used. To insure that the finite difference scheme is both explicit and stable for a harmonic monochromatic sound field, a parabolic (in time) approximation is introduced to reduce the order of the governing equation. The analysis begins with a harmonic sound source radiating into a quiescent duct. This fully explicit iteration method then calculates stepwise in time to obtain the 'steady state' harmonic solutions of the acoustic field. For stability, applications of conventional impedance boundary conditions requires coupling to explicit hyperbolic difference equations at the boundary. The introduction of the time parameter eliminates the large matrix storage requirements normally associated with frequency domain solutions, and time marching attains the steady-state quickly enough to make the method favorable when compared to frequency domain methods. For validation, this transient-frequency domain method is applied to sound propagation in a 2D hard wall duct with plug flow.

The Influence of Second Harmonic Phase and Amplitude Variation in Cyclically Pitching Wings

NASA Astrophysics Data System (ADS)

Culler, Ethan; Farnsworth, John

2017-11-01

From wind tunnel testing of a cyber-physical wing model, it has been found that the pitch trajectory for stall flutter is described by an array of higher harmonic frequencies with decaying energy content. These frequencies distort the stall flutter motion from that of a pure sinusoidal oscillation in pitch and can have a significant effect on the resulting force production. In order to understand how these higher harmonic frequencies contribute to the overall pitching moment characteristics of a wing in stall flutter, a rigid finite span wing model, with aspect ratio four, was pitched in the wind tunnel. The prescribed motion of the pitch cycle was varied by changing the amplitude ratio and phase of the second harmonic of the oscillation frequency. The second harmonic represents the second highest energy mode in the pitching cycle spectra. Pitching moment and planar particle image velocimetry data was collected. From these pitching trajectories, a significant dependence of pitching moment on both the phase and amplitude of the prescribed waveforms was found. Specifically, for the same amplitude ratio, variations in the phase produced changes of approximately 30 percent in the phase averaged pitching moment.

Harmonizing routinely collected health information for strengthening quality management in health systems: requirements and practice.

PubMed

Prodinger, Birgit; Tennant, Alan; Stucki, Gerold; Cieza, Alarcos; Üstün, Tevfik Bedirhan

2016-10-01

Our aim was to specify the requirements of an architecture to serve as the foundation for standardized reporting of health information and to provide an exemplary application of this architecture. The World Health Organization's International Classification of Functioning, Disability and Health (ICF) served as the conceptual framework. Methods to establish content comparability were the ICF Linking Rules. The Rasch measurement model, as a special case of additive conjoint measurement, which satisfies the required criteria for fundamental measurement, allowed for the development of a common metric foundation for measurement unit conversion. Secondary analysis of data from the North Yorkshire Survey was used to illustrate these methods. Patients completed three instruments and the items were linked to the ICF. The Rasch measurement model was applied, first to each scale, and then to items across scales which were linked to a common domain. Based on the linking of items to the ICF, the majority of items were grouped into two domains, Mobility and Self-care. Analysis of the individual scales and of items linked to a common domain across scales satisfied the requirements of the Rasch measurement model. The measurement unit conversion between items from the three instruments linked to the Mobility and Self-care domains, respectively, was demonstrated. The realization of an ICF-based architecture for information on patients' functioning enables harmonization of health information while allowing clinicians and researchers to continue using their existing instruments. This architecture will facilitate access to comprehensive and consistently reported health information to serve as the foundation for informed decision-making. © The Author(s) 2016.

The self-assembly of particles with isotropic interactions: Using DNA coated colloids to create designer nanomaterials

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

Thompson, R. B.; Dion, S.; Konigslow, K. von

Self-consistent field theory equations are presented that are suitable for use as a coarse-grained model for DNA coated colloids, polymer-grafted nanoparticles and other systems with approximately isotropic interactions. The equations are generalized for arbitrary numbers of chemically distinct colloids. The advantages and limitations of such a coarse-grained approach for DNA coated colloids are discussed, as are similarities with block copolymer self-assembly. In particular, preliminary results for three species self-assembly are presented that parallel results from a two dimensional ABC triblock copolymer phase. The possibility of incorporating crystallization, dynamics, inverse statistical mechanics and multiscale modelling techniques are discussed.

Individual differences reveal the basis of consonance.

PubMed

McDermott, Josh H; Lehr, Andriana J; Oxenham, Andrew J

2010-06-08

Some combinations of musical notes are consonant (pleasant), whereas others are dissonant (unpleasant), a distinction central to music. Explanations of consonance in terms of acoustics, auditory neuroscience, and enculturation have been debated for centuries. We utilized individual differences to distinguish the candidate theories. We measured preferences for musical chords as well as nonmusical sounds that isolated particular acoustic factors--specifically, the beating and the harmonic relationships between frequency components, two factors that have long been thought to potentially underlie consonance. Listeners preferred stimuli without beats and with harmonic spectra, but across more than 250 subjects, only the preference for harmonic spectra was consistently correlated with preferences for consonant over dissonant chords. Harmonicity preferences were also correlated with the number of years subjects had spent playing a musical instrument, suggesting that exposure to music amplifies preferences for harmonic frequencies because of their musical importance. Harmonic spectra are prominent features of natural sounds, and our results indicate that they also underlie the perception of consonance. 2010 Elsevier Ltd. All rights reserved.

Mean-trajectory approximation for electronic and vibrational-electronic nonlinear spectroscopy

NASA Astrophysics Data System (ADS)

Loring, Roger F.

2017-04-01

Mean-trajectory approximations permit the calculation of nonlinear vibrational spectra from semiclassically quantized trajectories on a single electronically adiabatic potential surface. By describing electronic degrees of freedom with classical phase-space variables and subjecting these to semiclassical quantization, mean-trajectory approximations may be extended to compute both nonlinear electronic spectra and vibrational-electronic spectra. A general mean-trajectory approximation for both electronic and nuclear degrees of freedom is presented, and the results for purely electronic and for vibrational-electronic four-wave mixing experiments are quantitatively assessed for harmonic surfaces with linear electronic-nuclear coupling.

Multi-wavelength emission through self-induced second-order wave-mixing processes from a Nd3+ doped crystalline powder random laser

NASA Astrophysics Data System (ADS)

Moura, André L.; Jerez, Vladimir; Maia, Lauro J. Q.; Gomes, Anderson S. L.; de Araújo, Cid B.

2015-09-01

Random lasers (RLs) based on neodymium ions (Nd3+) doped crystalline powders rely on multiple light scattering to sustain laser oscillation. Although Stokes and anti-Stokes Nd3+ RLs have been demonstrated, the optical gain obtained up to now was possibly not large enough to produce self-frequency conversion. Here we demonstrate self-frequency upconversion from Nd3+ doped YAl3(BO3)4 monocrystals excited at 806 nm, in resonance with the Nd3+ transition 4I9/2 → 4F5/2. Besides the observation of the RL emission at 1062 nm, self-converted second-harmonic at 531 nm, and self-sum-frequency generated emission at 459 nm due to the RL and the excitation laser at 806 nm, are reported. Additionally, second-harmonic of the excitation laser at 403 nm was generated. These results exemplify the first multi-wavelength source of radiation owing to nonlinear optical effect in a Nd3+ doped crystalline powder RL. Contrary to the RLs based on dyes, this multi-wavelength light source can be used in photonic devices due to the large durability of the gain medium.

Quantum stochastic thermodynamic on harmonic networks

DOE PAGES

Deffner, Sebastian

2016-01-04

Fluctuation theorems are symmetry relations for the probability to observe an amount of entropy production in a finite-time process. In a recent paper Pigeon et al (2016 New. J. Phys. 18 013009) derived fluctuation theorems for harmonic networks by means of the large deviation theory. Furthermore, their novel approach is illustrated with various examples of experimentally relevant systems. As a main result, however, Pigeon et al provide new insight how to consistently formulate quantum stochastic thermodynamics, and provide new and robust tools for the study of the thermodynamics of quantum harmonic networks.

Contribution of zonal harmonics to gravitational moment

NASA Technical Reports Server (NTRS)

Roithmayr, Carlos M.

1991-01-01

It is presently demonstrated that a recursive vector-dyadic expression for the contribution of a zonal harmonic of degree n to the gravitational moment about a small body's center-of-mass is obtainable with a procedure that involves twice differentiating a celestial body's gravitational potential with respect to a vector. The recursive property proceeds from taking advantage of a recursion relation for Legendre polynomials which appear in the gravitational potential. The contribution of the zonal harmonic of degree 2 is consistent with the gravitational moment exerted by an oblate spheroid.

Contribution of zonal harmonics to gravitational moment

NASA Astrophysics Data System (ADS)

Roithmayr, Carlos M.

1991-02-01

It is presently demonstrated that a recursive vector-dyadic expression for the contribution of a zonal harmonic of degree n to the gravitational moment about a small body's center-of-mass is obtainable with a procedure that involves twice differentiating a celestial body's gravitational potential with respect to a vector. The recursive property proceeds from taking advantage of a recursion relation for Legendre polynomials which appear in the gravitational potential. The contribution of the zonal harmonic of degree 2 is consistent with the gravitational moment exerted by an oblate spheroid.

Quantum stochastic thermodynamic on harmonic networks

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

Deffner, Sebastian

Fluctuation theorems are symmetry relations for the probability to observe an amount of entropy production in a finite-time process. In a recent paper Pigeon et al (2016 New. J. Phys. 18 013009) derived fluctuation theorems for harmonic networks by means of the large deviation theory. Furthermore, their novel approach is illustrated with various examples of experimentally relevant systems. As a main result, however, Pigeon et al provide new insight how to consistently formulate quantum stochastic thermodynamics, and provide new and robust tools for the study of the thermodynamics of quantum harmonic networks.

Vibrational structure of vinyl chloride cation studied by using one-photon zero-kinetic energy photoelectron spectroscopy.

PubMed

Zhang, Ping; Li, Juan; Mo, Yuxiang

2007-09-06

The vibrational structure of vinyl chloride cation, CH(2)CHCl+ (X(2)A' '), has been studied by vacuum ultraviolet (VUV) zero-kinetic energy (ZEKE) photoelectron spectroscopy. Among nine symmetric vibrational modes, the fundamental frequencies of six modes have been determined. The first overtone of the out-of-plane CH(2) twist vibrational mode has been also measured. In addition to these, the combination and overtone bands of the above vibrational modes about 4500 cm(-1) above the ground state have been observed in the ZEKE spectrum. The vibrational band intensities of the ZEKE spectrum can be described approximately by the Franck-Condon factors with harmonic approximation. The ZEKE spectrum has been assigned based on the harmonic frequencies and Franck-Condon factors from theoretical calculations. The ionization energy (IE) of CH(2)CHCl is determined as 80705.5 +/- 2.5 (cm(-1)) or 10.0062 +/- 0.0003 (eV).

A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures.

PubMed

Reddy, Ch Sridhar; Prasad, M Durga

2016-04-28

An effective time dependent approach based on a method that is similar to the Gaussian wave packet propagation (GWP) technique of Heller is developed for the computation of vibrationally resolved electronic spectra at finite temperatures in the harmonic, Franck-Condon/Hertzberg-Teller approximations. Since the vibrational thermal density matrix of the ground electronic surface and the time evolution operator on that surface commute, it is possible to write the spectrum generating correlation function as a trace of the time evolved doorway state. In the stated approximations, the doorway state is a superposition of the harmonic oscillator zero and one quantum eigenfunctions and thus can be propagated by the GWP. The algorithm has an O(N(3)) dependence on the number of vibrational modes. An application to pyrene absorption spectrum at two temperatures is presented as a proof of the concept.

Improved approximations for control augmented structural synthesis

NASA Technical Reports Server (NTRS)

Thomas, H. L.; Schmit, L. A.

1990-01-01

A methodology for control-augmented structural synthesis is presented for structure-control systems which can be modeled as an assemblage of beam, truss, and nonstructural mass elements augmented by a noncollocated direct output feedback control system. Truss areas, beam cross sectional dimensions, nonstructural masses and rotary inertias, and controller position and velocity gains are treated simultaneously as design variables. The structural mass and a control-system performance index can be minimized simultaneously, with design constraints placed on static stresses and displacements, dynamic harmonic displacements and forces, structural frequencies, and closed-loop eigenvalues and damping ratios. Intermediate design-variable and response-quantity concepts are used to generate new approximations for displacements and actuator forces under harmonic dynamic loads and for system complex eigenvalues. This improves the overall efficiency of the procedure by reducing the number of complete analyses required for convergence. Numerical results which illustrate the effectiveness of the method are given.

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

Fibonacci chain polynomials: Identities from self-similarity

NASA Technical Reports Server (NTRS)

Lang, Wolfdieter

1995-01-01

Fibonacci chains are special diatomic, harmonic chains with uniform nearest neighbor interaction and two kinds of atoms (mass-ratio r) arranged according to the self-similar binary Fibonacci sequence ABAABABA..., which is obtained by repeated substitution of A yields AB and B yields A. The implications of the self-similarity of this sequence for the associated orthogonal polynomial systems which govern these Fibonacci chains with fixed mass-ratio r are studied.

Plasma characteristics in an electrically asymmetric capacitive discharge sustained by multiple harmonics: operating in the very high frequency regime

NASA Astrophysics Data System (ADS)

Zhang, Yu-Ru; Hu, Yan-Ting; Gao, Fei; Song, Yuan-Hong; Wang, You-Nian

2018-05-01

A novel method, the so-called electrical asymmetry effect (EAE), is gaining increasing interest for realizing the separate control of the ion flux and ion energy. In this paper, a two-dimensional fluid model combined with the full set of Maxwell equations is used to investigate the plasma properties in an electrically asymmetric capacitive discharge sustained by multiple consecutive harmonics operating in the very high frequency regime. The results indicate that by increasing the total number of consecutive harmonics k, the modulation of the dc self-bias induced by changing {θ }1 (the relative phase of the fundamental frequency) becomes different, especially for k ≤slant 6. In a discharge driven by eight consecutive harmonics, the dc self-bias varies with a period 2π, and the most positive value appears at {θ }1 = 3π/2. In addition, with the electromagnetic effects taken into account, the plasma density shifts from edge-high to uniform when {θ }1 increases from 0 to π, and the maximum moves again towards the radial wall at {θ }1 = 3π/2. Moreover, the transient behavior of electrodynamics is also important for a better understanding of the EAE. Within a period, three positive peaks of {P}z are observed, which cause substantial ionization at similar places. {P}r is characterized by a pronounced peak at the end of the period, and the lowest peak value appears at {θ }1 = π. The results obtained in this work are important for improving the plasma processes by utilizing the EAE, especially when the higher order harmonics are included.

Large-scale deformed quasiparticle random-phase approximation calculations of the γ -ray strength function using the Gogny force

NASA Astrophysics Data System (ADS)

Martini, M.; Péru, S.; Hilaire, S.; Goriely, S.; Lechaftois, F.

2016-07-01

Valuable theoretical predictions of nuclear dipole excitations in the whole chart are of great interest for different nuclear applications, including in particular nuclear astrophysics. Here we present large-scale calculations of the E 1 γ -ray strength function obtained in the framework of the axially symmetric deformed quasiparticle random-phase approximation based on the finite-range Gogny force. This approach is applied to even-even nuclei, the strength function for odd nuclei being derived by interpolation. The convergence with respect to the adopted number of harmonic oscillator shells and the cutoff energy introduced in the 2-quasiparticle (2 -q p ) excitation space is analyzed. The calculations performed with two different Gogny interactions, namely D1S and D1M, are compared. A systematic energy shift of the E 1 strength is found for D1M relative to D1S, leading to a lower energy centroid and a smaller energy-weighted sum rule for D1M. When comparing with experimental photoabsorption data, the Gogny-QRPA predictions are found to overestimate the giant dipole energy by typically ˜2 MeV. Despite the microscopic nature of our self-consistent Hartree-Fock-Bogoliubov plus QRPA calculation, some phenomenological corrections need to be included to take into account the effects beyond the standard 2 -q p QRPA excitations and the coupling between the single-particle and low-lying collective phonon degrees of freedom. For this purpose, three prescriptions of folding procedure are considered and adjusted to reproduce experimental photoabsorption data at best. All of them are shown to lead to somewhat similar predictions of the E 1 strength, both at low energies and for exotic neutron-rich nuclei. Predictions of γ -ray strength functions and Maxwellian-averaged neutron capture rates for the whole Sn isotopic chain are also discussed and compared with previous theoretical calculations.

Heritability estimates on resting state fMRI data using ENIGMA analysis pipeline.

PubMed

Adhikari, Bhim M; Jahanshad, Neda; Shukla, Dinesh; Glahn, David C; Blangero, John; Reynolds, Richard C; Cox, Robert W; Fieremans, Els; Veraart, Jelle; Novikov, Dmitry S; Nichols, Thomas E; Hong, L Elliot; Thompson, Paul M; Kochunov, Peter

2018-01-01

Big data initiatives such as the Enhancing NeuroImaging Genetics through Meta-Analysis consortium (ENIGMA), combine data collected by independent studies worldwide to achieve more generalizable estimates of effect sizes and more reliable and reproducible outcomes. Such efforts require harmonized image analyses protocols to extract phenotypes consistently. This harmonization is particularly challenging for resting state fMRI due to the wide variability of acquisition protocols and scanner platforms; this leads to site-to-site variance in quality, resolution and temporal signal-to-noise ratio (tSNR). An effective harmonization should provide optimal measures for data of different qualities. We developed a multi-site rsfMRI analysis pipeline to allow research groups around the world to process rsfMRI scans in a harmonized way, to extract consistent and quantitative measurements of connectivity and to perform coordinated statistical tests. We used the single-modality ENIGMA rsfMRI preprocessing pipeline based on modelfree Marchenko-Pastur PCA based denoising to verify and replicate resting state network heritability estimates. We analyzed two independent cohorts, GOBS (Genetics of Brain Structure) and HCP (the Human Connectome Project), which collected data using conventional and connectomics oriented fMRI protocols, respectively. We used seed-based connectivity and dual-regression approaches to show that the rsfMRI signal is consistently heritable across twenty major functional network measures. Heritability values of 20-40% were observed across both cohorts.

Detection of cyclic-fold bifurcation in electrostatic MEMS transducers by motion-induced current

NASA Astrophysics Data System (ADS)

Park, Sangtak; Khater, Mahmoud; Effa, David; Abdel-Rahman, Eihab; Yavuz, Mustafa

2017-08-01

This paper presents a new detection method of cyclic-fold bifurcations in electrostatic MEMS transducers based on a variant of the harmonic detection of resonance method. The electrostatic transducer is driven by an unbiased harmonic signal at half its natural frequency, ω a   =  1/2 ω o . The response of the transducer consists of static displacement and a series of harmonics at 2 ω a , 4 ω a , and so on. Its motion-induced current is shifted by the excitation frequency, ω a , to appear at 3 ω a , 5 ω a , and higher odd harmonics, providing higher sensitivity to the measurement of harmonic motions. With this method, we successfully detected the variation in the location of the cyclic-fold bifurcation of an encapsulated electrostatic MEMS transducer. We also detected a regime of tapping mode motions subsequent to the bifurcation.

The behavior of quantization spectra as a function of signal-to-noise ratio

NASA Technical Reports Server (NTRS)

Flanagan, M. J.

1991-01-01

An expression for the spectrum of quantization error in a discrete-time system whose input is a sinusoid plus white Gaussian noise is derived. This quantization spectrum consists of two components: a white-noise floor and spurious harmonics. The dithering effect of the input Gaussian noise in both components of the spectrum is considered. Quantitative results in a discrete Fourier transform (DFT) example show the behavior of spurious harmonics as a function of the signal-to-noise ratio (SNR). These results have strong implications for digital reception and signal analysis systems. At low SNRs, spurious harmonics decay exponentially on a log-log scale, and the resulting spectrum is white. As the SNR increases, the spurious harmonics figure prominently in the output spectrum. A useful expression is given that roughly bounds the magnitude of a spurious harmonic as a function of the SNR.

On the best mean-square approximations to a planet's gravitational potential

NASA Astrophysics Data System (ADS)

Lobkova, N. I.

1985-02-01

The continuous problem of approximating the gravitational potential of a planet in the form of polynomials of solid spherical functions is considered. The best mean-square polynomials, referred to different parts of space, are compared with each other. The harmonic coefficients corresponding to the surface of a planet are shown to be unstable with respect to the degree of the polynomial and to differ from the Stokes constants.

Statistical validation of brain tumor shape approximation via spherical harmonics for image-guided neurosurgery.

PubMed

Goldberg-Zimring, Daniel; Talos, Ion-Florin; Bhagwat, Jui G; Haker, Steven J; Black, Peter M; Zou, Kelly H

2005-04-01

Surgical planning now routinely uses both two-dimensional (2D) and three-dimensional (3D) models that integrate data from multiple imaging modalities, each highlighting one or more aspects of morphology or function. We performed a preliminary evaluation of the use of spherical harmonics (SH) in approximating the 3D shape and estimating the volume of brain tumors of varying characteristics. Magnetic resonance (MR) images from five patients with brain tumors were selected randomly from our MR-guided neurosurgical practice. Standardized mean square reconstruction errors (SMSRE) by tumor volume were measured. Validation metrics for comparing performances of the SH method against segmented contours (SC) were the dice similarity coefficient (DSC) and standardized Euclidean distance (SED) measure. Tumor volume range was 22,413-85,189 mm3, and range of number of vertices in triangulated models was 3674-6544. At SH approximations with degree of at least 30, SMSRE were within 1.66 x 10(-5) mm(-1). Summary measures yielded a DSC range of 0.89-0.99 (pooled median, 0.97 and significantly >0.7; P < .001) and an SED range of 0.0002-0.0028 (pooled median, 0.0005). 3D shapes of tumors may be approximated by using SH for neurosurgical applications.

Compton scattering collision module for OSIRIS

NASA Astrophysics Data System (ADS)

Del Gaudio, Fabrizio; Grismayer, Thomas; Fonseca, Ricardo; Silva, Luís

2017-10-01

Compton scattering plays a fundamental role in a variety of different astrophysical environments, such as at the gaps of pulsars and the stagnation surface of black holes. In these scenarios, Compton scattering is coupled with self-consistent mechanisms such as pair cascades. We present the implementation of a novel module, embedded in the self-consistent framework of the PIC code OSIRIS 4.0, capable of simulating Compton scattering from first principles and that is fully integrated with the self-consistent plasma dynamics. The algorithm accounts for the stochastic nature of Compton scattering reproducing without approximations the exchange of energy between photons and unbound charged species. We present benchmarks of the code against the analytical results of Blumenthal et al. and the numerical solution of the linear Kompaneets equation and good agreement is found between the simulations and the theoretical models. This work is supported by the European Research Council Grant (ERC- 2015-AdG 695088) and the Fundao para a Céncia e Tecnologia (Bolsa de Investigao PD/BD/114323/2016).

Self-consistent perturbation theory for two dimensional twisted bilayers

NASA Astrophysics Data System (ADS)

Shirodkar, Sharmila N.; Tritsaris, Georgios A.; Kaxiras, Efthimios

Theoretical modeling and ab-initio simulations of two dimensional heterostructures with arbitrary angles of rotation between layers involve unrealistically large and expensive calculations. To overcome this shortcoming, we develop a methodology for weakly interacting heterostructures that treats the effect of one layer on the other as perturbation, and restricts the calculations to their primitive cells. Thus, avoiding computationally expensive supercells. We start by approximating the interaction potential between the twisted bilayers to that of a hypothetical configuration (viz. ideally stacked untwisted layers), which produces band structures in reasonable agreement with full-scale ab-initio calculations for commensurate and twisted bilayers of graphene (Gr) and Gr/hexagonal boron nitride (h-BN) heterostructures. We then self-consistently calculate the charge density and hence, interaction potential of the heterostructures. In this work, we test our model for bilayers of various combinations of Gr, h-BN and transition metal dichalcogenides, and discuss the advantages and shortcomings of the self-consistently calculated interaction potential. Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.

Higher-harmonics suppressor for soft x rays

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

Waki, I.; Hirai, Y.; Momose, A.

We have developed an apparatus for suppressing higher harmonics contained in the soft x-ray output beam of grazing-incidence grating monochromators. It consists of eight pairs of total-reflection mirrors. Each pair serves as a low-pass filter with the cutoff energy different from one another. The eight pairs are designed to cover an energy range of 80--1600 eV with an efficiency of harmonic suppression better than 97%, while transmitting more than 50% of the fundamental photons. We have tested its preliminary performance on the soft x-ray beamline BL-8A at the Photon Factory. We present the observed transmission efficiencies and the effects ofmore » the harmonic suppressor on measurements of reflectivity and fluorescence spectra.« less

Soliton self-frequency shift and third-harmonic generation in a four-hole As₂S₅ microstructured optical fiber.

PubMed

Cheng, Tonglei; Usaki, Ryo; Duan, Zhongchao; Gao, Weiqing; Deng, Dinghuan; Liao, Meisong; Kanou, Yasuhire; Matsumoto, Morio; Misumi, Takashi; Suzuki, Takenobu; Ohishi, Yasutake

2014-02-24

Soliton self-frequency shift (SSFS) and third-harmonic generation (THG) are observed in a four-hole As2S5 chalcogenide microstructured optical fiber (MOF). The As2S5 MOF is tapered to offer an ideal environment for SSFS. After tapering, the zero-dispersion wavelength (ZDW) shifts from 2.02 to 1.61 μm, and the rate of SSFS can be enhanced by increasing the energy density of the pulse. By varying the average input power from 220 to 340 mW, SSFS of a soliton central wavelength from 2.206 to 2.600 μm in the mid-infrared is observed in the tapered segment, and THG at 632 nm is observed in the untapered segment.

An Approximate Model for the Performance and Acoustic Predictions of Counterrotating Propeller Configurations. M.S. Thesis

NASA Technical Reports Server (NTRS)

Denner, Brett William

1989-01-01

An approximate method was developed to analyze and predict the acoustics of a counterrotating propeller configuration. The method employs the analytical techniques of Lock and Theodorsen as described by Davidson to predict the steady performance of a counterrotating configuration. Then, a modification of the method of Lesieutre is used to predict the unsteady forces on the blades. Finally, the steady and unsteady loads are used in the numerical method of Succi to predict the unsteady acoustics of the propeller. The numerical results are compared with experimental acoustic measurements of a counterrotating propeller configuration by Gazzaniga operating under several combinations of advance ratio, blade pitch, and number of blades. In addition, a constant-speed commuter-class propeller configuration was designed with the Davidson method and the acoustics analyzed at three advance ratios. Noise levels and frequency spectra were calculated at a number of locations around the configuration. The directivity patterns of the harmonics in both the horizontal and vertical planes were examined, with the conclusion that the noise levels of the even harmonics are relatively independent of direction whereas the noise levels of the odd harmonics are extremely dependent on azimuthal direction in the horizontal plane. The equations of Succi are examined to explain this behavior.

Kohn's theorem in a superfluid Fermi gas with a Feshbach resonance

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

Ohashi, Y.

2004-12-01

We investigate the dipole mode in a superfluid gas of Fermi atoms trapped in a harmonic potential. According to Kohn's theorem, the frequency of this collective mode is not affected by an interaction between the atoms and is always equal to the trap frequency. This remarkable property, however, does not necessarily hold in an approximate theory. We explicitly prove that the Hartree-Fock-Bogoliubov generalized random phase approximation (HFB-GRPA), including a coupling between fluctuations in the density and Cooper channels, is consistent with both Kohn's theorem as well as Goldstone's theorem. This proof can be immediately extended to the strong-coupling superfluid theorymore » developed by Nozieres and Schmitt-Rink (NSR), where the effect of superfluid fluctuations is included within the Gaussian level. As a result, the NSR-GRPA formalism can be used to study collective modes in the BCS-BEC crossover region in a manner which is consistent with Kohn's theorem. We also include the effect of a Feshbach resonance and a condensate of the associated molecular bound states. A detailed discussion is given of the unusual nature of the Kohn mode eigenfunctions in a Fermi superfluid, in the presence and absence of a Feshbach resonance. When the molecular bosons feel a different trap frequency from the Fermi atoms, the dipole frequency is shown to depend on the strength of effective interaction associated with the Feshbach resonance.« less

A Diagnostic Approach for Rodent Progressive Cardiomyopathy and Like Lesions in Toxicology Studies up to 28 Days in the Sprague Dawley Rat (Part 1 of 2).

PubMed

Hailey, James R; Maleeff, Beverly E; Thomas, Heath C; Pearse, Gail; Klapwijk, Jan C; Cristofori, Patrizia G; Berridge, Brian; Kimbrough, Carie L; Parker, George A; Morton, Daniel; Elmore, Susan; Hardisty, Jerry F; Dybdal, Noel O; Rehagen, David A; Fikes, James D; Lamb, Martin; Biddle, Kathleen; Buetow, Bernard S; Carreira, Vinicius; Nyska, Abraham; Tripathi, Niraj K; Workman, Heather C; Bienvenu, Jean-Guy; Brees, Ingrid; Turk, James R; Adler, Rick R

2017-12-01

Spontaneous rodent progressive cardiomyopathy (PCM) in the Sprague Dawley rat may confound identification and/or interpretation of potential test article (TA)-related cardiotoxicity. Pathologists apply diagnostic term(s) and thresholds for diagnosing and assigning severity grades for PCM and/or PCM-like (PCM/like) lesions consistently within a study, which is necessary to identify and interpret TA-related findings. Due to differences in training and/or experiences, diagnostic terms and thresholds may vary between pathologists. Harmonized terminology and thresholds across studies will generate better historical control data, will likely enhance interpretation of study data, and may further enhance our understanding of the spontaneous change. An assessment of the diagnostic approaches of a group of 37 pathologists identified an approach that is relatively easily applied; and if adopted, it could enhance diagnostic consistency across studies. This approach uses the single "slash" term "necrosis/inflammatory cell infiltrate (NICI)" as the diagnosis for the spectrum of lesions seen in younger rats, uses no threshold for diagnosis (e.g., diagnose all lesions clearly identifiable as PCM/like), and uses aggregate lesion size of approximately ≥45% of the field of view (FOV) using a 10×/22 eyepiece and the 40× objective or approximately ≥100% of the FOV using the 60× objective as the criterion separating minimal from mild severities.

Thermodynamically self-consistent theory for the Blume-Capel model.

PubMed

Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G

2001-04-01

We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.

High resolution subsurface imaging using resonance-enhanced detection in 2nd-harmonic KPFM.

PubMed

Cadena, Maria Jose; Reifenberger, Ronald G; Raman, Arvind

2018-06-28

Second harmonic Kelvin probe force microscopy is a robust mechanism for subsurface imaging at the nanoscale. Here we exploit resonance-enhanced detection as a way to boost the subsurface contrast with higher force sensitivity using lower bias voltages, in comparison to the traditional off-resonance case. In this mode, the second harmonic signal of the electrostatic force is acquired at one of the eigenmode frequencies of the microcantilever. As a result, high-resolution subsurface images are obtained in a variety of nanocomposites. To further understand the subsurface imaging detection upon electrostatic forces, we use a finite element model that approximates the geometry of the probe and sample. This allows the investigation of the contrast mechanism, the depth sensitivity and lateral resolution depending on tip-sample properties. © 2018 IOP Publishing Ltd.

Propagation of an ultra-short, intense laser in a relativistic fluid

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

Ritchie, A.B.; Decker, C.D.

1997-12-31

A Maxwell-relativistic fluid model is developed to describe the propagation of an ultrashort, intense laser pulse through an underdense plasma. The model makes use of numerically stabilizing fast Fourier transform (FFT) computational methods for both the Maxwell and fluid equations, and it is benchmarked against particle-in-cell (PIC) simulations. Strong fields generated in the wake of the laser are calculated, and the authors observe coherent wake-field radiation generated at harmonics of the plasma frequency due to nonlinearities in the laser-plasma interaction. For a plasma whose density is 10% of critical, the highest members of the plasma harmonic series begin to overlapmore » with the first laser harmonic, suggesting that widely used multiple-scales-theory, by which the laser and plasma frequencies are assumed to be separable, ceases to be a useful approximation.« less

Interaction of finite-amplitude sound with air-filled porous materials

NASA Technical Reports Server (NTRS)

Nelson, D. A.

1985-01-01

The propagation of high intensity sound waves through an air-filled porus material was studied. The material is assumed: (1) to be rigid, incompressible, and homogeneous, and (2) to be adequately described by two properties: resistivity r and porosity. The resulting wave equation is still nonlinear, however, because of the u sgn(u) term in the resistivity. The equation is solved in the frequency domain as an infinite set of coupled inhomogeneous Helmholtz equations, one for each harmonic. An approximate but analytical solution leads to predictions of excess attenuation, saturation, and phase speed reduction for the fundamental component. A more general numerical solution is used to calculate the propagation curves for the higher harmonics. The u sgn(u) nonlinearity produces a cubic distortion pattern; when the input signal is a pure tone, only odd harmonic distortion products are generated.

A Generic Data Harmonization Process for Cross-linked Research and Network Interaction. Construction and Application for the Lung Cancer Phenotype Database of the German Center for Lung Research.

PubMed

Firnkorn, D; Ganzinger, M; Muley, T; Thomas, M; Knaup, P

2015-01-01

Joint data analysis is a key requirement in medical research networks. Data are available in heterogeneous formats at each network partner and their harmonization is often rather complex. The objective of our paper is to provide a generic approach for the harmonization process in research networks. We applied the process when harmonizing data from three sites for the Lung Cancer Phenotype Database within the German Center for Lung Research. We developed a spreadsheet-based solution as tool to support the harmonization process for lung cancer data and a data integration procedure based on Talend Open Studio. The harmonization process consists of eight steps describing a systematic approach for defining and reviewing source data elements and standardizing common data elements. The steps for defining common data elements and harmonizing them with local data definitions are repeated until consensus is reached. Application of this process for building the phenotype database led to a common basic data set on lung cancer with 285 structured parameters. The Lung Cancer Phenotype Database was realized as an i2b2 research data warehouse. Data harmonization is a challenging task requiring informatics skills as well as domain knowledge. Our approach facilitates data harmonization by providing guidance through a uniform process that can be applied in a wide range of projects.

Theory verification and numerical benchmarking on neoclassical toroidal viscosity

NASA Astrophysics Data System (ADS)

Wang, Z. R.; Park, J.-K.; Liu, Y. Q.; Logan, N. C.; Menard, J. E.

2013-10-01

Systematic verification and numerical benchmarking has been successfully carried out among three different approaches of neoclassical toroidal viscosity (NTV) theory and the corresponding codes: IPEC-PENT is developed based on the combined NTV theory but without geometric simplifications; MARS-K originally calculating the kinetic energy is upgraded to calculate the NTV torque based on the equivalence between kinetic energy and NTV torque; MARS-Q includes smoothly connected NTV formula. The derivation and numerical results both indicate that the imaginary part of kinetic energy calculated by MARS-K is equivalent to the NTV torque in IPEC-PENT. In the benchmark of precession resonance between MARS-Q and MARS-K/IPEC-PENT, it is first time to show the agreement and the correlation between the connected NTV formula and the combined NTV theory in different collisional region. Additionally, both IPEC-PENT and MARS-K indicates the importance of the bounce harmonic resonance which could greatly enhance the NTV torque when E cross B drift frequency reaches the bounce resonance condition. Since MARS-K also has the capability to calculate the plasma response including the kinetic effect self-consistently, the self-consistent NTV torque calculations have also been tested. This work is supported by DOE Contract No. DE-AC02-09CH11466.

Inclusion-Based Effective Medium Models for the Permeability of a 3D Fractured Rock Mass

NASA Astrophysics Data System (ADS)

Ebigbo, A.; Lang, P. S.; Paluszny, A.; Zimmerman, R. W.

2015-12-01

Following the work of Saevik et al. (Transp. Porous Media, 2013; Geophys. Prosp., 2014), we investigate the ability of classical inclusion-based effective medium theories to predict the macroscopic permeability of a fractured rock mass. The fractures are assumed to be thin, oblate spheroids, and are treated as porous media in their own right, with permeability kf, and are embedded in a homogeneous matrix having permeability km. At very low fracture densities, the effective permeability is given exactly by a well-known expression that goes back at least as far as Fricke (Phys. Rev., 1924). For non-trivial fracture densities, an effective medium approximation must be employed. We have investigated several such approximations: Maxwell's method, the differential method, and the symmetric and asymmetric versions of the self-consistent approximation. The predictions of the various approximate models are tested against the results of explicit numerical simulations, averaged over numerous statistical realizations for each set of parameters. Each of the various effective medium approximations satisfies the Hashin-Shtrikman (H-S) bounds. Unfortunately, these bounds are much too far apart to provide quantitatively useful estimates of keff. For the case of zero matrix permeability, the well-known approximation of Snow, which is based on network considerations rather than a continuum approach, is shown to essentially coincide with the upper H-S bound, thereby proving that the commonly made assumption that Snow's equation is an "upper bound" is indeed correct. This problem is actually characterized by two small parameters, the aspect ratio of the spheroidal fractures, α, and the permeability ratio, κ = km/kf. Two different regimes can be identified, corresponding to α < κ and κ < α, and expressions for each of the effective medium approximations are developed in both regimes. In both regimes, the symmetric version of the self-consistent approximation is the most accurate.

Failure of Harmonic Gears During Verification of a Two-Axis Gimbal for the Mars Reconnaissance Orbiter Spacecraft

NASA Technical Reports Server (NTRS)

Johnson, Michael R.; Gehling, Russ; Head, Ray

2006-01-01

The Mars Reconnaissance Orbiter (MRO) spacecraft has three two-axis gimbal assemblies that support and move the High Gain Antenna and two solar array wings. The gimbal assemblies are required to move almost continuously throughout the mission's seven-year lifetime, requiring a large number of output revolutions for each actuator in the gimbal assemblies. The actuator for each of the six axes consists of a two-phase brushless dc motor with a direct drive to the wave generator of a size-32 cup-type harmonic gear. During life testing of an actuator assembly, the harmonic gear teeth failed completely, leaving the size-32 harmonic gear with a maximum output torque capability less than 10% of its design capability. The investigation that followed the failure revealed limitations of the heritage material choices that were made for the harmonic gear components that had passed similar life requirements on several previous programs. Additionally, the methods used to increase the stiffness of a standard harmonic gear component set, while accepted practice for harmonic gears, is limited in its range. The stiffness of harmonic gear assemblies can be increased up to a maximum stiffness point that, if exceeded, compromises the reliability of the gear components for long life applications.

Kolakoski sequence as an element to radiate giant forward and backward second harmonic signals

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

Parvini, T. S.; Tehranchi, M. M., E-mail: m-hamidi@sbu.ac.ir, E-mail: teranchi@sbu.ac.ir; Laser and Plasma Research Institute, Shahid Beheshti University, Tehran

2015-11-14

We propose a novel type of aperiodic one-dimensional photonic crystal structures which can be used for generating giant forward and backward second harmonic signals. The studied structure is formed by stacking together the air and nonlinear layers according to the Kolakoski self-generation scheme in which each nonlinear layer contains a pair of antiparallel 180° poled LiNbO{sub 3} crystal layers. For different generation stages of the structure, conversion efficiencies of forward and backward second harmonic waves have been calculated by nonlinear transfer matrix method. Numerical simulations show that conversion efficiencies in the Kolakoski-based multilayer are larger than the perfect ones formore » at least one order of magnitude. Especially for 33rd and 39th generation stages, forward second harmonic wave are 42 and 19 times larger, respectively. In this paper, we validate the strong fundamental field enhancement and localization within Kolakoski-based multilayer due to periodicity breaking which consequently leads to very strong radiation of backward and forward second harmonic signals. Following the applications of analogous aperiodic structures, we expect that Kolakosi-based multilayer can play a role in optical parametric devices such as multicolor second harmonic generators with high efficiency.« less

Self consistent field theory of virus assembly

NASA Astrophysics Data System (ADS)

Li, Siyu; Orland, Henri; Zandi, Roya

2018-04-01

The ground state dominance approximation (GSDA) has been extensively used to study the assembly of viral shells. In this work we employ the self-consistent field theory (SCFT) to investigate the adsorption of RNA onto positively charged spherical viral shells and examine the conditions when GSDA does not apply and SCFT has to be used to obtain a reliable solution. We find that there are two regimes in which GSDA does work. First, when the genomic RNA length is long enough compared to the capsid radius, and second, when the interaction between the genome and capsid is so strong that the genome is basically localized next to the wall. We find that for the case in which RNA is more or less distributed uniformly in the shell, regardless of the length of RNA, GSDA is not a good approximation. We observe that as the polymer-shell interaction becomes stronger, the energy gap between the ground state and first excited state increases and thus GSDA becomes a better approximation. We also present our results corresponding to the genome persistence length obtained through the tangent-tangent correlation length and show that it is zero in case of GSDA but is equal to the inverse of the energy gap when using SCFT.

Effect of Context on the Contribution of Individual Harmonics to Residue Pitch.

PubMed

Gockel, Hedwig E; Alsindi, Sami; Hardy, Charles; Carlyon, Robert P

2017-12-01

There is evidence that the contribution of a given harmonic in a complex tone to residue pitch is influenced by the accuracy with which the frequency of that harmonic is encoded. The present study investigated whether listeners adjust the weights assigned to individual harmonics based on acquired knowledge of the reliability of the frequency estimates of those harmonics. In a two-interval forced-choice task, seven listeners indicated which of two 12-harmonic complex tones had the higher overall pitch. In context trials (60 % of all trials), the fundamental frequency (F0) was 200 Hz in one interval and 200 + ΔF0 Hz in the other. In different (blocked) conditions, either the 3rd or the 4th harmonic (plus the 7th, 9th, and 12th harmonics), were replaced by narrowband noises that were identical in the two intervals. Feedback was provided. In randomly interspersed test trials (40 % of all trials), the fundamental frequency was 200 + ΔF0/2 Hz in both intervals; in the second interval, either the third or the fourth harmonic was shifted slightly up or down in frequency with equal probability. There were no narrowband noises. Feedback was not provided. The results showed that substitution of a harmonic by noise in context trials reduced the contribution of that harmonic to pitch judgements in the test trials by a small but significant amount. This is consistent with the notion that listeners give smaller weight to a harmonic or frequency region when they have learned that this frequency region does not provide reliable information for a given task.

Derivation of the density functional theory from the cluster expansion.

PubMed

Hsu, J Y

2003-09-26

The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.

Anharmonic phonon-phonon scattering modeling of three-dimensional atomistic transport: An efficient quantum treatment

NASA Astrophysics Data System (ADS)

Lee, Y.; Bescond, M.; Logoteta, D.; Cavassilas, N.; Lannoo, M.; Luisier, M.

2018-05-01

We propose an efficient method to quantum mechanically treat anharmonic interactions in the atomistic nonequilibrium Green's function simulation of phonon transport. We demonstrate that the so-called lowest-order approximation, implemented through a rescaling technique and analytically continued by means of the Padé approximants, can be used to accurately model third-order anharmonic effects. Although the paper focuses on a specific self-energy, the method is applicable to a very wide class of physical interactions. We apply this approach to the simulation of anharmonic phonon transport in realistic Si and Ge nanowires with uniform or discontinuous cross sections. The effect of increasing the temperature above 300 K is also investigated. In all the considered cases, we are able to obtain a good agreement with the routinely adopted self-consistent Born approximation, at a remarkably lower computational cost. In the more complicated case of high temperatures (≫300 K), we find that the first-order Richardson extrapolation applied to the sequence of the Padé approximants N -1 /N results in a significant acceleration of the convergence.

Interrelation of Evaluation and Self-Evaluation in the Diagnostic Procedures to Assess Teachers' Readiness for Innovation

ERIC Educational Resources Information Center

Tyunnikov, Yurii S.

2016-01-01

The paper solves the problem of the relationship of external diagnosis and self-diagnosis of readiness of teachers to innovative activity. It highlights major disadvantages of measurement tools that are used to this process. The author demonstrates an alternative approach to harmonizing the diagnosis, based on a modular diagnostic model, general…

Dynamical self-arrest in symmetric and asymmetric diblock copolymer melts using a replica approach within a local theory.

PubMed

Wu, Sangwook

2009-03-01

We investigate dynamical self-arrest in a diblock copolymer melt using a replica approach within a self-consistent local method based on dynamical mean-field theory (DMFT). The local replica approach effectively predicts (chiN)_{A} for dynamical self-arrest in a block copolymer melt for symmetric and asymmetric cases. We discuss the competition of the cubic and quartic interactions in the Landau free energy for a block copolymer melt in stabilizing a glassy state depending on the chain length. Our local replica theory provides a universal value for the dynamical self-arrest in block copolymer melts with (chiN)_{A} approximately 10.5+64N;{-3/10} for the symmetric case.

Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

NASA Astrophysics Data System (ADS)

Tarumi, Moto; Nakai, Hiromi

2018-05-01

This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.

An Algebraic Approach to Guarantee Harmonic Balance Method Using Gröbner Base

NASA Astrophysics Data System (ADS)

Yagi, Masakazu; Hisakado, Takashi; Okumura, Kohshi

Harmonic balance (HB) method is well known principle for analyzing periodic oscillations on nonlinear networks and systems. Because the HB method has a truncation error, approximated solutions have been guaranteed by error bounds. However, its numerical computation is very time-consuming compared with solving the HB equation. This paper proposes an algebraic representation of the error bound using Gröbner base. The algebraic representation enables to decrease the computational cost of the error bound considerably. Moreover, using singular points of the algebraic representation, we can obtain accurate break points of the error bound by collisions.

Exact Harmonic Metric for a Uniformly Moving Schwarzschild Black Hole

NASA Astrophysics Data System (ADS)

He, Guan-Sheng; Lin, Wen-Bin

2014-02-01

The harmonic metric for Schwarzschild black hole with a uniform velocity is presented. In the limit of weak field and low velocity, this metric reduces to the post-Newtonian approximation for one moving point mass. As an application, we derive the dynamics of particle and photon in the weak-field limit for the moving Schwarzschild black hole with an arbitrary velocity. It is found that the relativistic motion of gravitational source can induce an additional centripetal force on the test particle, which may be comparable to or even larger than the conventional Newtonian gravitational force.

Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

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

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be Cmore » $$O\\atop{P}$$=192.2 and 193.8 J mol -1K -1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.« less

Comparative Analysis of Models of the Earth's Gravity: 3. Accuracy of Predicting EAS Motion

NASA Astrophysics Data System (ADS)

Kuznetsov, E. D.; Berland, V. E.; Wiebe, Yu. S.; Glamazda, D. V.; Kajzer, G. T.; Kolesnikov, V. I.; Khremli, G. P.

2002-05-01

This paper continues a comparative analysis of modern satellite models of the Earth's gravity which we started in [6, 7]. In the cited works, the uniform norms of spherical functions were compared with their gradients for individual harmonics of the geopotential expansion [6] and the potential differences were compared with the gravitational accelerations obtained in various models of the Earth's gravity [7]. In practice, it is important to know how consistently the EAS motion is represented by various geopotential models. Unless otherwise stated, a model version in which the equations of motion are written using the classical Encke scheme and integrated together with the variation equations by the implicit one-step Everhart's algorithm [1] was used. When calculating coordinates and velocities on the integration step (at given instants of time), the approximate Everhart formula was employed.

The behavior of the Higgs field in the new inflationary universe

NASA Technical Reports Server (NTRS)

Guth, Alan H.; Pi, So-Young

1986-01-01

Answers are provided to questions about the standard model of the new inflationary universe (NIU) which have raised concerns about the model's validity. A baby toy problem which consists of the study of a single particle moving in one dimension under the influence of a potential with the form of an upside-down harmonic oscillator is studied, showing that the quantum mechanical wave function at large times is accurately described by classical physics. Then, an exactly soluble toy model for the behavior of the Higgs field in the NIU is described which should provide a reasonable approximation to the behavior of the Higgs field in the NIU. The dynamics of the toy model is described, and calculative results are reviewed which, the authors claim, provide strong evidence that the basic features of the standard picture are correct.

Assessing exchange-correlation functionals for elasticity and thermodynamics of α - ZrW 2 O 8 : A density functional perturbation theory study

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; ...

2018-03-15

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be Cmore » $$O\\atop{P}$$=192.2 and 193.8 J mol -1K -1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.« less

Ergodicity of a singly-thermostated harmonic oscillator

NASA Astrophysics Data System (ADS)

Hoover, William Graham; Sprott, Julien Clinton; Hoover, Carol Griswold

2016-03-01

Although Nosé's thermostated mechanics is formally consistent with Gibbs' canonical ensemble, the thermostated Nosé-Hoover (harmonic) oscillator, with its mean kinetic temperature controlled, is far from ergodic. Much of its phase space is occupied by regular conservative tori. Oscillator ergodicity has previously been achieved by controlling two oscillator moments with two thermostat variables. Here we use computerized searches in conjunction with visualization to find singly-thermostated motion equations for the oscillator which are consistent with Gibbs' canonical distribution. Such models are the simplest able to bridge the gap between Gibbs' statistical ensembles and Newtonian single-particle dynamics.

Prediction and Cross-Situational Consistency of Daily Behavior across Cultures: Testing Trait and Cultural Psychology Perspectives

PubMed Central

Church, A. Timothy; Katigbak, Marcia S.; Reyes, Jose Alberto S.; Salanga, Maria Guadalupe C.; Miramontes, Lilia A.; Adams, Nerissa B.

2008-01-01

Trait and cultural psychology perspectives on the cross-situational consistency of behavior, and the predictive validity of traits, were tested in a daily process study in the United States (N = 68), an individualistic culture, and the Philippines (N = 80), a collectivistic culture. Participants completed the Revised NEO Personality Inventory (Costa & McCrae, 1992) and a measure of self-monitoring, then reported their daily behaviors and associated situational contexts for approximately 30 days. Consistent with trait perspectives, the Big Five traits predicted daily behaviors in both cultures, and relative (interindividual) consistency was observed across many, although not all, situational contexts. The frequency of various Big Five behaviors varied across relevant situational contexts in both cultures and, consistent with cultural psychology perspectives, there was a tendency for Filipinos to exhibit greater situational variability than Americans. Self-monitoring showed some ability to account for individual differences in situational variability in the American sample, but not the Filipino sample. PMID:22146866

More physics in the laundromat

NASA Astrophysics Data System (ADS)

Denny, Mark

2010-12-01

The physics of a washing machine spin cycle is extended to include the spin-up and spin-down phases. We show that, for realistic parameters, an adiabatic approximation applies, and thus the familiar forced, damped harmonic oscillator analysis can be applied to these phases.

Turbulent MHD transport coefficients - An attempt at self-consistency

NASA Technical Reports Server (NTRS)

Chen, H.; Montgomery, D.

1987-01-01

In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

PubMed

Gaus, Michael; Cui, Qiang; Elstner, Marcus

2012-04-10

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.

Three-in-One Resonance Tube for Harmonic Series Sound Wave Experiments

ERIC Educational Resources Information Center

Jaafar, Rosly; Nazihah Mat Daud, Anis; Ali, Shaharudin; Kadri Ayop, Shahrul

2017-01-01

In this study we constructed a special three-in-one resonance tube for a harmonic series sound waves experiment. It is designed for three different experiments: both-open-end, one-closed-end and both-closed-end tubes. The resonance tube consists of a PVC conduit with a rectangular hole, rubber tube, plastic stopper with an embedded microphone and…

Pattern masking: the importance of remote spatial frequencies and their phase alignment.

PubMed

Huang, Pi-Chun; Maehara, Goro; May, Keith A; Hess, Robert F

2012-02-16

To assess the effects of spatial frequency and phase alignment of mask components in pattern masking, target threshold vs. mask contrast (TvC) functions for a sine-wave grating (S) target were measured for five types of mask: a sine-wave grating (S), a square-wave grating (Q), a missing fundamental square-wave grating (M), harmonic complexes consisting of phase-scrambled harmonics of a square wave (Qp), and harmonic complexes consisting of phase-scrambled harmonics of a missing fundamental square wave (Mp). Target and masks had the same fundamental frequency (0.46 cpd) and the target was added in phase with the fundamental frequency component of the mask. Under monocular viewing conditions, the strength of masking depends on phase relationships among mask spatial frequencies far removed from that of the target, at least 3 times the target frequency, only when there are common target and mask spatial frequencies. Under dichoptic viewing conditions, S and Q masks produced similar masking to each other and the phase-scrambled masks (Qp and Mp) produced less masking. The results suggest that pattern masking is spatial frequency broadband in nature and sensitive to the phase alignments of spatial components.

Analysis of tidal currents in the North Sea from shipboard acoustic Doppler current profiler data

NASA Astrophysics Data System (ADS)

Vindenes, Håvard; Orvik, Kjell Arild; Søiland, Henrik; Wehde, Henning

2018-06-01

North Sea tidal currents are determined by applying harmonic analysis to ship-borne acoustic Doppler current profiler data recorded from 1999 to 2016, covering large areas of the northern North Sea. Direct current measurement data sets of this magnitude are rare in the otherwise well investigated North Sea, and thus it is a valuable asset in studying and expanding our understanding of its tidal currents and circulation in general. The harmonic analysis is applied to a least squares fit of the current observations at a set of knot points. Results from the harmonic analysis compare favorably to tidal parameters estimated from observations from moored instruments. The analysis shows that the tides are characterized by strong semi-diurnal component, with amplitudes of the principal Lunar constituent ranging from 1.6 cm/s in the Skagerrak to 67 cm/s in the Fair Isle Channel. Diurnal tides are found to be approximately one fifth the strength of the predominant semi-diurnal constituent. Output from a regional barotropic tide model compares well to tidal current determined from the harmonic analysis of the Acoustic Doppler Current Profiler data.

Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study

NASA Astrophysics Data System (ADS)

Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann

2016-01-01

We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H2 treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a "non-harmonic" response of H2 to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.

SPECIAL ISSUE DEVOTED TO THE 80TH BIRTHDAY OF S.A. AKHMANOV: Three-wave interactions of surface defect-deformation waves and their manifestations in the self-organisation of nano- and microstructures in solids exposed to laser radiation

NASA Astrophysics Data System (ADS)

Emel'yanov, Vladimir I.; Seval'nev, D. M.

2009-07-01

The self-organisation of the surface-relief nanostructures in solids under the action of energy and particle fluxes is interpreted as the instability of defect-deformation (DD) gratings produced by quasi-static Lamb and Rayleigh waves and defect-concentration waves. The allowance for the nonlocality in the defects—lattice atom interaction with a simultaneous account for both (normal and longitudinal) defect-induced forces bending the surface layer leads to the appearance of two maxima in the dependence of the instability growth rate of DD waves on the wave number. Three-wave interactions of quasi-static coupled DD waves (second harmonic generation and wave vector mixing) are considered for the first time, which are similar to three-wave interactions in nonlinear optics and acoustics and lead to the enrichment of the spectrum of surface-relief harmonics. Computer processing of experimental data on laser-induced generation of micro- and nanostructures of the surface relief reveals the presence of effects responsible for the second harmonic generation and wave vector mixing.

Detecting vocal fatigue in student singers using acoustic measures of mean fundamental frequency, jitter, shimmer, and harmonics-to-noise ratio

NASA Astrophysics Data System (ADS)

Sisakun, Siphan

2000-12-01

The purpose of this study is to explore the ability of four acoustic parameters, mean fundamental frequency, jitter, shimmer, and harmonics-to-noise ratio, to detect vocal fatigue in student singers. The participants are 15 voice students, who perform two distinct tasks, data collection task and vocal fatiguing task. The data collection task includes the sustained vowel /a/, reading a standard passage, and self-rate on a vocal fatigue form. The vocal fatiguing task is the vocal practice of musical scores for a total of 45 minutes. The four acoustic parameters are extracted using the software EZVoicePlus. The data analyses are performed to answer eight research questions. The first four questions relate to correlations of the self-rating scale and each of the four parameters. The next four research questions relate to differences in the parameters over time using one-factor repeated measures analysis of variance (ANOVA). The result yields a proposed acoustic profile of vocal fatigue in student singers. This profile is characterized by increased fundamental frequency; slightly decreased jitter; slightly decreased shimmer; and slightly increased harmonics-to-noise ratio. The proposed profile requires further investigation.

Harmonics analysis of the ITER poloidal field converter based on a piecewise method

NASA Astrophysics Data System (ADS)

Xudong, WANG; Liuwei, XU; Peng, FU; Ji, LI; Yanan, WU

2017-12-01

Poloidal field (PF) converters provide controlled DC voltage and current to PF coils. The many harmonics generated by the PF converter flow into the power grid and seriously affect power systems and electric equipment. Due to the complexity of the system, the traditional integral operation in Fourier analysis is complicated and inaccurate. This paper presents a piecewise method to calculate the harmonics of the ITER PF converter. The relationship between the grid input current and the DC output current of the ITER PF converter is deduced. The grid current is decomposed into the sum of some simple functions. By calculating simple function harmonics based on the piecewise method, the harmonics of the PF converter under different operation modes are obtained. In order to examine the validity of the method, a simulation model is established based on Matlab/Simulink and a relevant experiment is implemented in the ITER PF integration test platform. Comparative results are given. The calculated results are found to be consistent with simulation and experiment. The piecewise method is proved correct and valid for calculating the system harmonics.

Neck dissection with harmonic scalpel and electrocautery? A randomised study.

PubMed

Verma, Roshan K; Mathiazhagan, Arulalan; Panda, Naresh K

2017-10-01

Is the use of harmonic scalpel for neck dissection useful? Literature search did not show a single, prospective, randomised control trial. We intended to study the role of harmonic scalpel in neck dissection and compare it with conventional electrocautery technique for oral cavity carcinoma. 40 patients undergoing selective neck dissection for primary oral cavity malignancy were enrolled in this study. The harmonic scalpel (HS) group consisted of 20 patients, and the electrocautery technique (ET) group comprised of 20 patients. The following variables were examined: intraoperative blood loss, operative time, number of ligatures used, postoperative drain, and postoperative hospital stay. Intraoperative blood loss was found to be significantly reduced in harmonic scalpel group as compared to electrocautery group. However, we found no difference in other parameters like operative time, postop drain, postoperative hospital stay and number of ligatures used between both groups. Harmonic scalpel for neck dissection is associated with significantly lesser intraoperative blood loss as compared to electrocautery. There is no effect on operative time and postoperative hospital stay in both groups. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Effect of critical-band smoothing of musical instrument spectral data

NASA Astrophysics Data System (ADS)

Beauchamp, James W.; Horner, Andrew B.

2005-04-01

It has been found that second-order harmonic smoothing of musical instrument spectral data can have a significant effect on timbral perception, depending on the instrument tested [McAdams et al., J. Acoust. Soc. Am. 102, 882-897 (1999)]. With critical-band smoothing, the lower harmonics, since they are in different critical bands, retain their individual amplitudes and temporal envelopes. Thus, it is hypothesized that critical-band smoothing has a lesser perceptual effect on most instrument tones than harmonic smoothing. On the other hand, upper critical bands consist of groups of harmonics. It is hypothesized that it is difficult to hear out individual harmonics within critical bands. Thus, for each band the independent harmonic temporal envelopes can be replaced by a composite rms-amplitude envelope. Spectra within bands can be replaced by time-averaged spectra. Alternatively, time-dependent amplitude versus Bark-frequency spectral envelopes can be smoothed for each individual analysis frame. Further, amplitudes can be averaged in dB or linear units. Results for various processing combinations and various musical instrument sounds will be given and demonstrated.

Biosonar signals impinging on the target during interception by big brown bats, Eptesicus fuscus.

PubMed

Saillant, Prestor A; Simmons, James A; Bouffard, Frederick H; Lee, David N; Dear, Steven P

2007-05-01

Big brown bats (Eptesicus fuscus) were videotaped in the dark with a night-vision lens and infrared illumination while flying repeatedly along the same straight course to seize a tethered mealworm or a small electret microphone used to record biosonar signals impinging on the target. Bats emitted frequency-modulated sounds with first to third harmonics covering frequencies from 23 to 105 kHz. As the bats neared the target, the first harmonic shifted lower in frequency while the third harmonic strengthened and the fourth harmonic, and sometimes the fifth harmonic, appeared. Incident-sound bandwidth remained broad throughout the maneuver, a feature not seen in field recordings of rapidly moving bats due to propagation losses and uncontrolled directional effects. Sound pressures at the microphone increased by about 20 dB during approach from 2.5 m down to 50 cm and then leveled off, indicating that emitted amplitudes were approximately constant until the terminal stage, when they progressively decreased for the remainder of the maneuver. Interpulse intervals decreased from 80-100 ms down to about 6-7 ms and then stabilized throughout the terminal stage, while durations decreased smoothly from 3-4 ms (limited by adjacent wall) down to 0.5 ms during the terminal stage, which ended with capture.

Physical modeling with orthotropic material based on harmonic fields.

PubMed

Liao, Sheng-Hui; Zou, Bei-Ji; Geng, Jian-Ping; Wang, Jin-Xiao; Ding, Xi

2012-11-01

Although it is well known that human bone tissues have obvious orthotropic material properties, most works in the physical modeling field adopted oversimplified isotropic or approximated transversely isotropic elasticity due to the simplicity. This paper presents a convenient methodology based on harmonic fields, to construct volumetric finite element mesh integrated with complete orthotropic material. The basic idea is taking advantage of the fact that the longitudinal axis direction indicated by the shape configuration of most bone tissues is compatible with the trajectory of the maximum material stiffness. First, surface harmonic fields of the longitudinal axis direction for individual bone models were generated, whose scalar distribution pattern tends to conform very well to the object shape. The scalar iso-contours were extracted and sampled adaptively to construct volumetric meshes of high quality. Following, the surface harmonic fields were expanded over the whole volumetric domain to create longitudinal and radial volumetric harmonic fields, from which the gradient vector fields were calculated and employed as the orthotropic principal axes vector fields. Contrastive finite element analyses demonstrated that elastic orthotropy has significant effect on simulating stresses and strains, including the value as well as distribution pattern, which underlines the relevance of our orthotropic modeling scheme. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

SHPTS: towards a new method for generating precise global ionospheric TEC map based on spherical harmonic and generalized trigonometric series functions

NASA Astrophysics Data System (ADS)

Li, Zishen; Yuan, Yunbin; Wang, Ningbo; Hernandez-Pajares, Manuel; Huo, Xingliang

2015-04-01

To take maximum advantage of the increasing Global Navigation Satellite Systems (GNSS) data to improve the accuracy and resolution of global ionospheric TEC map (GIM), an approach, named Spherical Harmonic plus generalized Trigonometric Series functions (SHPTS), is proposed by integrating the spherical harmonic and the generalized trigonometric series functions on global and local scales, respectively. The SHPTS-based GIM from January 1st, 2001 to December 31st, 2011 (about one solar cycle) is validated by the ionospheric TEC from raw global GPS data, the GIM released by the current Ionospheric Associate Analysis Center (IAAC), the TOPEX/Poseidon satellite and the DORIS. The present results show that the SHPTS-based GIM over the area where no real data are available has the same accuracy level (approximately 2-6 TECu) to that released by the current IAAC. However, the ionospheric TEC in the SHPTS-based GIM over the area covered by real data is more accurate (approximately 1.5 TECu) than that of the GIM (approximately 3.0 TECu) released by the current IAAC. The external accuracy of the SHPTS-based GIM validated by the TOPEX/Poseidon and DORIS is approximately 2.5-5.5 and 1.5-4.5 TECu, respectively. In particular, the SHPTS-based GIM is the best or almost the best ranked, along with those of JPL and UPC, when they are compared with TOPEX/Poseidon measurements, and the best (in addition to UPC) when they are validated with DORIS data. With the increase in the number of GNSS satellites and contributing stations, the performance of the SHPTS-based GIM can be further improved. The SHPTS-based GIM routinely calculated using global GPS, GLONASS and BDS data will be found at the website http://www.gipp.org.cn.

Integrating Prospective Longitudinal Data: Modeling Personality and Health in the Terman Life Cycle and Hawaii Longitudinal Studies

PubMed Central

Kern, Margaret L.; Hampson, Sarah E.; Goldberg, Lewis R.; Friedman, Howard S.

2013-01-01

The present study used a collaborative framework to integrate two long-term prospective studies: the Terman Life Cycle Study and the Hawaii Personality and Health Longitudinal Study. Using a five-factor personality-trait framework, teacher assessments of child personality were rationally and empirically aligned to establish similar factor structures across samples. Comparable items related to adult self-rated health, education, and alcohol use were harmonized, and data were pooled on harmonized items. A structural model was estimated, allowing paths to differ by sample. Harmonized child personality factors were then used to examine markers of physiological dysfunction in the Hawaii sample and mortality risk in the Terman sample. Harmonized conscientiousness predicted less physiological dysfunction in the Hawaii sample and lower mortality risk in the Terman sample. These results illustrate how collaborative, integrative work with multiple samples offers the exciting possibility that samples from different cohorts and ages can be linked together to directly test lifespan theories of personality and health. PMID:23231689

Conformations of dendrimers in dilute solution

NASA Astrophysics Data System (ADS)

Timoshenko, Edward G.; Kuznetsov, Yuri A.; Connolly, Ronan

2002-11-01

Conformations of isolated homo-dendrimers of G=1-7 generations with D=1-6 spacers have been studied in the good and poor solvents, as well as across the coil-to-globule transition, by means of a version of the Gaussian self-consistent method and Monte Carlo simulation in continuous space based on the same coarse-grained model. The latter includes harmonic springs between connected monomers and the pair-wise Lennard-Jones potential with a hard core repulsion. The scaling law for the dendrimer size, the degrees of bond stretching and steric congestion, as well as the radial density, static structure factor, and asphericity have been analyzed. It is also confirmed that while smaller dendrimers have a dense core, larger ones develop a hollow domain at some separation from the center.

Zn-VI quasiparticle gaps and optical spectra from many-body calculations.

PubMed

Riefer, A; Weber, N; Mund, J; Yakovlev, D R; Bayer, M; Schindlmayr, Arno; Meier, C; Schmidt, W G

2017-06-01

The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn-VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe-Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.

A unified lense-thirring precession model for optical and X-ray quasi-periodic oscillations in black hole binaries

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

Veledina, Alexandra; Poutanen, Juri; Ingram, Adam, E-mail: alexandra.veledina@oulu.fi, E-mail: juri.poutanen@oulu.fi

2013-12-01

Recent observations of accreting black holes reveal the presence of quasi-periodic oscillations (QPO) in the optical power density spectra. The corresponding oscillation periods match those found in X-rays, implying a common origin. Among the numerous suggested X-ray QPO mechanisms, some may also work in the optical. However, their relevance to the broadband—optical through X-ray—spectral properties have not been investigated. For the first time, we discuss the QPO mechanism in the context of the self-consistent spectral model. We propose that the QPOs are produced by Lense-Thirring precession of the hot accretion flow, whose outer parts radiate in optical wavelengths. At themore » same time, its innermost parts are emitting X-rays, which explains the observed connection of QPO periods. We predict that the X-ray and optical QPOs should be either in phase or shifted by half a period, depending on the observer position. We investigate the QPO harmonic content and find that the variability amplitudes at the fundamental frequency are larger in the optical, while the X-rays are expected to have strong harmonics. We then discuss the QPO spectral dependence and compare the expectations to the existing data.« less

76 FR 29806 - Self-Regulatory Organizations; New York Stock Exchange LLC; Notice of Filing of Proposed Rule...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-23

... experiences with listed company peers; trading information and market data; and a series of institutional... approximately $20,000 annually, provide stock pricing data, news, institutional ownership information, research... criteria for satisfying the tiers are transparent and quantitative, and they are applied consistently to...

Self-Consistent Field Theory of Gaussian Ring Polymers

NASA Astrophysics Data System (ADS)

Kim, Jaeup; Yang, Yong-Biao; Lee, Won Bo

2012-02-01

Ring polymers, being free from chain ends, have fundamental importance in understanding the polymer statics and dynamics which are strongly influenced by the chain end effects. At a glance, their theoretical treatment may not seem particularly difficult, but the absence of chain ends and the topological constraints make the problem non-trivial, which results in limited success in the analytical or semi-analytical formulation of ring polymer theory. Here, I present a self-consistent field theory (SCFT) formalism of Gaussian (topologically unconstrained) ring polymers for the first time. The resulting static property of homogeneous and inhomogeneous ring polymers are compared with the random phase approximation (RPA) results. The critical point for ring homopolymer system is exactly the same as the linear polymer case, χN = 2, since a critical point does not depend on local structures of polymers. The critical point for ring diblock copolymer melts is χN 17.795, which is approximately 1.7 times of that of linear diblock copolymer melts, χN 10.495. The difference is due to the ring structure constraint.

Self-powdering and nonlinear optical domain structures in ferroelastic beta'-Gd{sub 2}(MoO{sub 4}){sub 3} crystals formed in glass

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

Tsukada, Y.; Honma, T.; Komatsu, T., E-mail: komatsu@mst.nagaokaut.ac.j

Ferroelastic beta'-Gd{sub 2}(MoO{sub 4}){sub 3}, (GMO), crystals are formed through the crystallization of 21.25Gd{sub 2}O{sub 3}-63.75MoO{sub 3}-15B{sub 2}O{sub 3} glass (mol%), and two scientific curious phenomena are observed. (1) GMO crystals formed in the crystallization break into small pieces with a triangular prism or pyramid shape having a length of 50-500 {mu}m spontaneously during the crystallizations in the inside of an electric furnace, not during the cooling in air after the crystallization. This phenomenon is called 'self-powdering phenomenon during crystallization' in this paper. (2) Each self-powdered GMO crystal grain shows a periodic domain structure with different refractive indices, and amore » spatially periodic second harmonic generation (SHG) depending on the domain structure is observed. It is proposed from polarized micro-Raman scattering spectra and the azimuthal dependence of second harmonic intensities that GMO crystals are oriented in each crystal grain and the orientation of (MoO{sub 4}){sup 2-} tetrahedra in GMO crystals changes periodically due to spontaneous strains in ferroelastic GMO crystals. - Graphical abstract: This figure shows the polarized optical photograph at room temperature for a particle (piece) obtained by a heat treatment of the glass at 590 deg. C for 2 h in an electric furnace in air. This particle was obtained through the self-powdering behavior in the crystallization of glass. The periodic domain structure is observed. Ferroelastic beta'-Gd{sub 2}(MoO{sub 4}){sub 3} crystals are formed in the particle, and second harmonic generations are detected, depending on the domain structure.« less

Constraints on Ceres' Internal Structure and Evolution From Its Shape and Gravity Measured by the Dawn Spacecraft

NASA Astrophysics Data System (ADS)

Ermakov, A. I.; Fu, R. R.; Castillo-Rogez, J. C.; Raymond, C. A.; Park, R. S.; Preusker, F.; Russell, C. T.; Smith, D. E.; Zuber, M. T.

2017-11-01

Ceres is the largest body in the asteroid belt with a radius of approximately 470 km. In part due to its large mass, Ceres more closely approaches hydrostatic equilibrium than major asteroids. Pre-Dawn mission shape observations of Ceres revealed a shape consistent with a hydrostatic ellipsoid of revolution. The Dawn spacecraft Framing Camera has been imaging Ceres since March 2015, which has led to high-resolution shape models of the dwarf planet, while the gravity field has been globally determined to a spherical harmonic degree 14 (equivalent to a spatial wavelength of 211 km) and locally to 18 (a wavelength of 164 km). We use these shape and gravity models to constrain Ceres' internal structure. We find a negative correlation and admittance between topography and gravity at degree 2 and order 2. Low admittances between spherical harmonic degrees 3 and 16 are well explained by Airy isostatic compensation mechanism. Different models of isostasy give crustal densities between 1,200 and 1,400 kg/m3 with our preferred model giving a crustal density of 1,287+70-87 kg/m3. The mantle density is constrained to be 2,434+5-8 kg/m3. We compute isostatic gravity anomaly and find evidence for mascon-like structures in the two biggest basins. The topographic power spectrum of Ceres and its latitude dependence suggest that viscous relaxation occurred at the long wavelengths (>246 km). Our density constraints combined with finite element modeling of viscous relaxation suggests that the rheology and density of the shallow surface are most consistent with a rock, ice, salt and clathrate mixture.

Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors.

PubMed

Wang, Quan; Birod, Kerstin; Angioni, Carlo; Grösch, Sabine; Geppert, Tim; Schneider, Petra; Rupp, Matthias; Schneider, Gisbert

2011-01-01

Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties. We investigate a spherical harmonics descriptor for shape-based virtual screening. We introduce and validate a partially rotation-invariant three-dimensional molecular shape descriptor based on the norm of spherical harmonics expansion coefficients. Using this molecular representation, we parameterize molecular surfaces, i.e., isosurfaces of spatial molecular property distributions. We validate the shape descriptor in a comprehensive retrospective virtual screening experiment. In a prospective study, we virtually screen a large compound library for cyclooxygenase inhibitors, using a self-organizing map as a pre-filter and the shape descriptor for candidate prioritization. 12 compounds were tested in vitro for direct enzyme inhibition and in a whole blood assay. Active compounds containing a triazole scaffold were identified as direct cyclooxygenase-1 inhibitors. This outcome corroborates the usefulness of spherical harmonics for representation of molecular shape in virtual screening of large compound collections. The combination of pharmacophore and shape-based filtering of screening candidates proved to be a straightforward approach to finding novel bioactive chemotypes with minimal experimental effort.

Numerical artifacts in the Generalized Porous Medium Equation: Why harmonic averaging itself is not to blame

NASA Astrophysics Data System (ADS)

Maddix, Danielle C.; Sampaio, Luiz; Gerritsen, Margot

2018-05-01

The degenerate parabolic Generalized Porous Medium Equation (GPME) poses numerical challenges due to self-sharpening and its sharp corner solutions. For these problems, we show results for two subclasses of the GPME with differentiable k (p) with respect to p, namely the Porous Medium Equation (PME) and the superslow diffusion equation. Spurious temporal oscillations, and nonphysical locking and lagging have been reported in the literature. These issues have been attributed to harmonic averaging of the coefficient k (p) for small p, and arithmetic averaging has been suggested as an alternative. We show that harmonic averaging is not solely responsible and that an improved discretization can mitigate these issues. Here, we investigate the causes of these numerical artifacts using modified equation analysis. The modified equation framework can be used for any type of discretization. We show results for the second order finite volume method. The observed problems with harmonic averaging can be traced to two leading error terms in its modified equation. This is also illustrated numerically through a Modified Harmonic Method (MHM) that can locally modify the critical terms to remove the aforementioned numerical artifacts.

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

PubMed

Silvestrelli, Pier Luigi; Ambrosetti, Alberto

2014-03-28

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

Dissociation of Self-Motion and Object Motion by Linear Population Decoding That Approximates Marginalization

PubMed Central

Sasaki, Ryo; Angelaki, Dora E.

2017-01-01

We use visual image motion to judge the movement of objects, as well as our own movements through the environment. Generally, image motion components caused by object motion and self-motion are confounded in the retinal image. Thus, to estimate heading, the brain would ideally marginalize out the effects of object motion (or vice versa), but little is known about how this is accomplished neurally. Behavioral studies suggest that vestibular signals play a role in dissociating object motion and self-motion, and recent computational work suggests that a linear decoder can approximate marginalization by taking advantage of diverse multisensory representations. By measuring responses of MSTd neurons in two male rhesus monkeys and by applying a recently-developed method to approximate marginalization by linear population decoding, we tested the hypothesis that vestibular signals help to dissociate self-motion and object motion. We show that vestibular signals stabilize tuning for heading in neurons with congruent visual and vestibular heading preferences, whereas they stabilize tuning for object motion in neurons with discrepant preferences. Thus, vestibular signals enhance the separability of joint tuning for object motion and self-motion. We further show that a linear decoder, designed to approximate marginalization, allows the population to represent either self-motion or object motion with good accuracy. Decoder weights are broadly consistent with a readout strategy, suggested by recent computational work, in which responses are decoded according to the vestibular preferences of multisensory neurons. These results demonstrate, at both single neuron and population levels, that vestibular signals help to dissociate self-motion and object motion. SIGNIFICANCE STATEMENT The brain often needs to estimate one property of a changing environment while ignoring others. This can be difficult because multiple properties of the environment may be confounded in sensory signals. The brain can solve this problem by marginalizing over irrelevant properties to estimate the property-of-interest. We explore this problem in the context of self-motion and object motion, which are inherently confounded in the retinal image. We examine how diversity in a population of multisensory neurons may be exploited to decode self-motion and object motion from the population activity of neurons in macaque area MSTd. PMID:29030435

High resolution power spectra of daily Zurich sunspot numbers

NASA Technical Reports Server (NTRS)

Euler, H. C., Jr.

1973-01-01

High resolution power spectra of 77 years of Zurich daily sunspot numbers were computed using various lags and data point intervals. Major harmonic peaks of the approximately 124-month period showed up strongly as well as the 27-day solar rotational period.

Analysis of biochemical phase shift oscillators by a harmonic balancing technique.

PubMed

Rapp, P

1976-11-25

The use of harmonic balancing techniques for theoretically investigating a large class of biochemical phase shift oscillators is outlined and the accuracy of this approximate technique for large dimension nonlinear chemical systems is considered. It is concluded that for the equations under study these techniques can be successfully employed to both find periodic solutions and to indicate those cases which can not oscillate. The technique is a general one and it is possible to state a step by step procedure for its application. It has a substantial advantage in producing results which are immediately valid for arbitrary dimension. As the accuracy of the method increases with dimension, it complements classical small dimension methods. The results obtained by harmonic balancing analysis are compared with those obtained by studying the local stability properties of the singular points of the differential equation. A general theorem is derived which identifies those special cases where the results of first order harmonic balancing are identical to those of local stability analysis, and a necessary condition for this equivalence is derived. As a concrete example, the n-dimensional Goodwin oscillator is considered where p, the Hill coefficient of the feedback metabolite, is equal to three and four. It is shown that for p = 3 or 4 and n less than or equal to 4 the approximation indicates that it is impossible to construct a set of physically permissible reaction constants such that the system possesses a periodic solution. However for n greater than or equal to 5 it is always possible to find a large domain in the reaction constant space giving stable oscillations. A means of constructing such a parameter set is given. The results obtained here are compared with previously derived results for p = 1 and p = 2.

Analysis of higher order harmonics with holographic reflection gratings

NASA Astrophysics Data System (ADS)

Mas-Abellan, P.; Madrigal, R.; Fimia, A.

2017-05-01

Silver halide emulsions have been considered one of the most energetic sensitive materials for holographic applications. Nonlinear recording effects on holographic reflection gratings recorded on silver halide emulsions have been studied by different authors obtaining excellent experimental results. In this communication specifically we focused our investigation on the effects of refractive index modulation, trying to get high levels of overmodulation that will produce high order harmonics. We studied the influence of the overmodulation and its effects on the transmission spectra for a wide exposure range by use of 9 μm thickness films of ultrafine grain emulsion BB640, exposed to single collimated beams using a red He-Ne laser (wavelength 632.8 nm) with Denisyuk configuration obtaining a spatial frequency of 4990 l/mm recorded on the emulsion. The experimental results show that high overmodulation levels of refractive index produce second order harmonics with high diffraction efficiency (higher than 75%) and a narrow grating bandwidth (12.5 nm). Results also show that overmodulation produce diffraction spectra deformation of the second order harmonic, transforming the spectrum from sinusoidal to approximation of square shape due to very high overmodulation. Increasing the levels of overmodulation of refractive index, we have obtained higher order harmonics, obtaining third order harmonic with diffraction efficiency (up to 23%) and narrowing grating bandwidth (5 nm). This study is the first step to develop a new easy technique to obtain narrow spectral filters based on the use of high index modulation reflection gratings.

Statistical Properties of Real-Time Amplitude Estimate of Harmonics Affected by Frequency Instability

NASA Astrophysics Data System (ADS)

Bellan, Diego; Pignari, Sergio A.

2016-07-01

This work deals with the statistical characterization of real-time digital measurement of the amplitude of harmonics affected by frequency instability. In fact, in modern power systems both the presence of harmonics and frequency instability are well-known and widespread phenomena mainly due to nonlinear loads and distributed generation, respectively. As a result, real-time monitoring of voltage/current frequency spectra is of paramount importance as far as power quality issues are addressed. Within this framework, a key point is that in many cases real-time continuous monitoring prevents the application of sophisticated algorithms to extract all the information from the digitized waveforms because of the required computational burden. In those cases only simple evaluations such as peak search of discrete Fourier transform are implemented. It is well known, however, that a slight change in waveform frequency results in lack of sampling synchronism and uncertainty in amplitude estimate. Of course the impact of this phenomenon increases with the order of the harmonic to be measured. In this paper an approximate analytical approach is proposed in order to describe the statistical properties of the measured magnitude of harmonics affected by frequency instability. By providing a simplified description of the frequency behavior of the windows used against spectral leakage, analytical expressions for mean value, variance, cumulative distribution function, and probability density function of the measured harmonics magnitude are derived in closed form as functions of waveform frequency treated as a random variable.

Resonance-modulated wavelength scaling of high-order-harmonic generation from H2+

NASA Astrophysics Data System (ADS)

Wang, Baoning; He, Lixin; Wang, Feng; Yuan, Hua; Zhu, Xiaosong; Lan, Pengfei; Lu, Peixiang

2018-01-01

Wavelength scaling of high-order harmonic generation (HHG) in a non-Born-Oppenheimer treatment of H2+ is investigated by numerical simulations of the time-dependent Schrödinger equation. The results show that the decrease in the wavelength-dependent HHG yield is reduced compared to that in the fixed-nucleus approximation. This slower wavelength scaling is related to the charge-resonance-enhanced ionization effect, which considerably increases the ionization rate at longer driving laser wavelengths due to the relatively larger nuclear separation. In addition, we find an oscillation structure in the wavelength scaling of HHG from H2+. Upon decreasing the laser intensity or increasing the nuclear mass, the oscillation structure will shift towards a longer wavelength of the laser pulse. These results permit the generation of an efficient harmonic spectrum in the midinfrared regime by manipulating the nuclear dynamics of molecules.

Modeling methods for high-fidelity rotorcraft flight mechanics simulation

NASA Technical Reports Server (NTRS)

Mansur, M. Hossein; Tischler, Mark B.; Chaimovich, Menahem; Rosen, Aviv; Rand, Omri

1992-01-01

The cooperative effort being carried out under the agreements of the United States-Israel Memorandum of Understanding is discussed. Two different models of the AH-64 Apache Helicopter, which may differ in their approach to modeling the main rotor, are presented. The first model, the Blade Element Model for the Apache (BEMAP), was developed at Ames Research Center, and is the only model of the Apache to employ a direct blade element approach to calculating the coupled flap-lag motion of the blades and the rotor force and moment. The second model was developed at the Technion-Israel Institute of Technology and uses an harmonic approach to analyze the rotor. The approach allows two different levels of approximation, ranging from the 'first harmonic' (similar to a tip-path-plane model) to 'complete high harmonics' (comparable to a blade element approach). The development of the two models is outlined and the two are compared using available flight test data.

Correlation of the earth's rotation rate and the secular change of the geomagnetic field. [power spectra/harmonic analysis

NASA Technical Reports Server (NTRS)

Jin, R. S.

1975-01-01

Power spectral density analysis using Burg's maximum entropy method was applied to the geomagnetic dipole field and its rate of change for the years 1901 to 1969. Both spectra indicate relative maxima at 0.015 cycles/year and its harmonics. These maxima correspond approximately to 66, 33, 22, 17, 13, 11, and 9-year spectral lines. The application of the same analysis techniques to the length-of-day (l.o.d) fluctuations for the period 1865 to 1961 reveal similar spectral characteristics. Although peaks were observed at higher harmonics of the fundamental frequency, the 22-year and 11-year lines are not attributed unambiguously to the solar magnetic cycle and the solar cycle. It is suggested that the similarity in the l.o.d fluctuations and the dipole field variations is related to the motion within the earth's fluid core during the past one hundred years.

Exploring harmonization between integrated assessment and capacity expansion models

NASA Astrophysics Data System (ADS)

Iyer, G.; Brown, M.; Cohen, S.; Macknick, J.; Patel, P.; Wise, M. A.; Horing, J.

2017-12-01

Forward-looking quantitative models of the electric sector are extensively used to provide science-based strategic decision support to national, international and private-sector entities. Given that these models are used to inform a wide-range of stakeholders and influence policy decisions, it is vital to examine how the models' underlying data and structure influence their outcomes. We conduct several experiments harmonizing key model characteristics between ReEDS—an electric sector only model, and GCAM—an integrated assessment model—to understand how different degrees of harmonization impact model outcomes. ReEDS has high spatial, temporal, and process detail but lacks electricity demand elasticity and endogenous representations of other economic sectors, while GCAM has internally consistent representations of energy (including the electric sector), agriculture, and land-use systems but relatively aggregate representations of the factors influencing electric sector investments . We vary the degree of harmonization in electricity demand, fuel prices, technology costs and performance, and variable renewable energy resource characteristics. We then identify the prominent sources of divergence in key outputs (electricity capacity, generation, and price) across the models and study how the convergence between models can be improved with permutations of harmonized characteristics. The remaining inconsistencies help to establish how differences in the models' underlying data, construction, perspective, and methodology play into each model's outcome. There are three broad contributions of this work. First, our study provides a framework to link models with similar scope but different resolutions. Second, our work provides insight into how the harmonization of assumptions contributes to a unified and robust portrayal of the US electricity sector under various potential futures. Finally, our study enhances the understanding of the influence of structural uncertainty on consistency of outcomes.

A framework to analyze the stochastic harmonics and resonance of wind energy grid interconnection

DOE PAGES

Cho, Youngho; Lee, Choongman; Hur, Kyeon; ...

2016-08-31

This study addresses a modeling and analysis methodology for investigating the stochastic harmonics and resonance concerns of wind power plants (WPPs). Wideband harmonics from modern wind turbines are observed to be stochastic, associated with real power production, and they may adversely interact with the grid impedance and cause unexpected harmonic resonance if not comprehensively addressed in the planning and commissioning of the WPPs. These issues should become more critical as wind penetration levels increase. We thus propose a planning study framework comprising the following functional steps: First, the best-fitted probability density functions (PDFs) of the harmonic components of interest inmore » the frequency domain are determined. In operations planning, maximum likelihood estimations followed by a chi-square test are used once field measurements or manufacturers' data are available. Second, harmonic currents from the WPP are represented by randomly-generating harmonic components based on their PDFs (frequency spectrum) and then synthesized for time-domain simulations via inverse Fourier transform. Finally, we conduct a comprehensive assessment by including the impacts of feeder configurations, harmonic filters, and the variability of parameters. We demonstrate the efficacy of the proposed study approach for a 100-MW offshore WPP consisting of 20 units of 5-MW full-converter turbines, a realistic benchmark system adapted from a WPP under development in Korea, and discuss lessons learned through this research.« less

Self-consistent determination of the spike-train power spectrum in a neural network with sparse connectivity.

PubMed

Dummer, Benjamin; Wieland, Stefan; Lindner, Benjamin

2014-01-01

A major source of random variability in cortical networks is the quasi-random arrival of presynaptic action potentials from many other cells. In network studies as well as in the study of the response properties of single cells embedded in a network, synaptic background input is often approximated by Poissonian spike trains. However, the output statistics of the cells is in most cases far from being Poisson. This is inconsistent with the assumption of similar spike-train statistics for pre- and postsynaptic cells in a recurrent network. Here we tackle this problem for the popular class of integrate-and-fire neurons and study a self-consistent statistics of input and output spectra of neural spike trains. Instead of actually using a large network, we use an iterative scheme, in which we simulate a single neuron over several generations. In each of these generations, the neuron is stimulated with surrogate stochastic input that has a similar statistics as the output of the previous generation. For the surrogate input, we employ two distinct approximations: (i) a superposition of renewal spike trains with the same interspike interval density as observed in the previous generation and (ii) a Gaussian current with a power spectrum proportional to that observed in the previous generation. For input parameters that correspond to balanced input in the network, both the renewal and the Gaussian iteration procedure converge quickly and yield comparable results for the self-consistent spike-train power spectrum. We compare our results to large-scale simulations of a random sparsely connected network of leaky integrate-and-fire neurons (Brunel, 2000) and show that in the asynchronous regime close to a state of balanced synaptic input from the network, our iterative schemes provide an excellent approximations to the autocorrelation of spike trains in the recurrent network.

The Z3 model of Saturn's magnetic field and the Pioneer 11 vector helium magnetometer observations

NASA Technical Reports Server (NTRS)

Connerney, J. E. P.; Acuna, M. H.; Ness, N. F.

1984-01-01

Magnetic field observations obtained by the Pioneer 11 vector helium magnetometer are compared with the Z(sub 3) model magnetic field. These Pioneer 11 observations, obtained at close-in radial distances, constitute an important and independent test of the Z(sub 3) zonal harmonic model, which was derived from Voyager 1 and Voyager 2 fluxgate magnetometer observations. Differences between the Pioneer 11 magnetometer and the Z(sub 3) model field are found to be small (approximately 1 percent) and quantitatively consistent with the expected instrumental accuracy. A detailed examination of these differences in spacecraft payload coordinates shows that they are uniquely associated with the instrument frame of reference and operation. A much improved fit to the Pioneer 11 observations is obtained by rotation of the instrument coordinate system about the spacecraft spin axis by 1.4 degree. With this adjustment, possibly associated with an instrumental phase lag or roll attitude error, the Pioneer 11 vector helium magnetometer observations are fully consistent with the Voyager Z(sub 3) model.

Collisionless spectral-kinetic Simulation of the Multipole Resonance Probe

NASA Astrophysics Data System (ADS)

Dobrygin, Wladislaw; Szeremley, Daniel; Schilling, Christian; Oberrath, Jens; Eremin, Denis; Mussenbrock, Thomas; Brinkmann, Ralf Peter

2012-10-01

Plasma resonance spectroscopy is a well established plasma diagnostic method realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development, which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In the simulation the potential is separeted in an inner and a vacuum potential. The inner potential is influenced by the charged partilces and is calculated by a specialized Poisson solver. The vacuum potential fulfills Laplace's equetion and consists of the applied voltage of the probe as boundary condition. Both potentials are expanded in spherical harmonics. For a practical particle pusher implementation, the expansion must be appropriately truncated. Compared to a PIC simulation a grid is unnecessary to calculate the force on the particles. This work purpose is a collisionless kinetic simulation, which can be used to investigate kinetic effects on the resonance behavior of the MRP.[4pt] [1] M. Lapke et al., Appl. Phys. Lett. 93, 2008, 051502.

Nonlinear Electrostatic Steepening of Whistler Waves: The Guiding Factors and Dynamics in Inhomogeneous Systems

NASA Astrophysics Data System (ADS)

Agapitov, O.; Drake, J. F.; Vasko, I.; Mozer, F. S.; Artemyev, A.; Krasnoselskikh, V.; Angelopoulos, V.; Wygant, J.; Reeves, G. D.

2018-03-01

Whistler mode chorus waves are particularly important in outer radiation belt dynamics due to their key role in controlling the acceleration and scattering of electrons over a very wide energy range. The efficiency of wave-particle resonant interactions is defined by whistler wave properties which have been described by the approximation of plane linear waves propagating through the cold plasma of the inner magnetosphere. However, recent observations of extremely high-amplitude whistlers suggest the importance of nonlinear wave-particle interactions for the dynamics of the outer radiation belt. Oblique chorus waves observed in the inner magnetosphere often exhibit drastically nonsinusoidal (with significant power in the higher harmonics) waveforms of the parallel electric field, presumably due to the feedback from hot resonant electrons. We have considered the nature and properties of such nonlinear whistler waves observed by the Van Allen Probes and Time History of Events and Macroscale Interactions define during Substorms in the inner magnetosphere, and we show that the significant enhancement of the wave electrostatic component can result from whistler wave coupling with the beam-driven electrostatic mode through the resonant interaction with hot electron beams. Being modulated by a whistler wave, the electron beam generates a driven electrostatic mode significantly enhancing the parallel electric field of the initial whistler wave. We confirm this mechanism using a self-consistent particle-in-cell simulation. The nonlinear electrostatic component manifests properties of the beam-driven electron acoustic mode and can be responsible for effective electron acceleration in the inhomogeneous magnetic field.

Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

NASA Astrophysics Data System (ADS)

Zeller, R.; Braspenning, P. J.

1982-06-01

The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.

Effect of bimodal harmonic structure design on the deformation behaviour and mechanical properties of Co-Cr-Mo alloy.

PubMed

Vajpai, Sanjay Kumar; Sawangrat, Choncharoen; Yamaguchi, Osamu; Ciuca, Octav Paul; Ameyama, Kei

2016-01-01

In the present work, Co-Cr-Mo alloy compacts with a unique bimodal microstructural design, harmonic structure design, were successfully prepared via a powder metallurgy route consisting of controlled mechanical milling of pre-alloyed powders followed by spark plasma sintering. The harmonic structured Co-Cr-Mo alloy with bimodal grain size distribution exhibited relatively higher strength together with higher ductility as compared to the coarse-grained specimens. The harmonic Co-Cr-Mo alloy exhibited a very complex deformation behavior wherein it was found that the higher strength and the high retained ductility are derived from fine-grained shell and coarse-grained core regions, respectively. Finally, it was observed that the peculiar spatial/topological arrangement of stronger fine-grained and ductile coarse-grained regions in the harmonic structure promotes uniformity of strain distribution, leading to improved mechanical properties by suppressing the localized plastic deformation during straining. Copyright © 2015 Elsevier B.V. All rights reserved.

Tomographic reconstruction of circularly polarized high-harmonic fields: 3D attosecond metrology

PubMed Central

Chen, Cong; Tao, Zhensheng; Hernández-García, Carlos; Matyba, Piotr; Carr, Adra; Knut, Ronny; Kfir, Ofer; Zusin, Dimitry; Gentry, Christian; Grychtol, Patrik; Cohen, Oren; Plaja, Luis; Becker, Andreas; Jaron-Becker, Agnieszka; Kapteyn, Henry; Murnane, Margaret

2016-01-01

Bright, circularly polarized, extreme ultraviolet (EUV) and soft x-ray high-harmonic beams can now be produced using counter-rotating circularly polarized driving laser fields. Although the resulting circularly polarized harmonics consist of relatively simple pairs of peaks in the spectral domain, in the time domain, the field is predicted to emerge as a complex series of rotating linearly polarized bursts, varying rapidly in amplitude, frequency, and polarization. We extend attosecond metrology techniques to circularly polarized light by simultaneously irradiating a copper surface with circularly polarized high-harmonic and linearly polarized infrared laser fields. The resulting temporal modulation of the photoelectron spectra carries essential phase information about the EUV field. Utilizing the polarization selectivity of the solid surface and by rotating the circularly polarized EUV field in space, we fully retrieve the amplitude and phase of the circularly polarized harmonics, allowing us to reconstruct one of the most complex coherent light fields produced to date. PMID:26989782

Processing of harmonics in the lateral belt of macaque auditory cortex.

PubMed

Kikuchi, Yukiko; Horwitz, Barry; Mishkin, Mortimer; Rauschecker, Josef P

2014-01-01

Many speech sounds and animal vocalizations contain components, referred to as complex tones, that consist of a fundamental frequency (F0) and higher harmonics. In this study we examined single-unit activity recorded in the core (A1) and lateral belt (LB) areas of auditory cortex in two rhesus monkeys as they listened to pure tones and pitch-shifted conspecific vocalizations ("coos"). The latter consisted of complex-tone segments in which F0 was matched to a corresponding pure-tone stimulus. In both animals, neuronal latencies to pure-tone stimuli at the best frequency (BF) were ~10 to 15 ms longer in LB than in A1. This might be expected, since LB is considered to be at a hierarchically higher level than A1. On the other hand, the latency of LB responses to coos was ~10 to 20 ms shorter than to the corresponding pure-tone BF, suggesting facilitation in LB by the harmonics. This latency reduction by coos was not observed in A1, resulting in similar coo latencies in A1 and LB. Multi-peaked neurons were present in both A1 and LB; however, harmonically-related peaks were observed in LB for both early and late response components, whereas in A1 they were observed only for late components. Our results suggest that harmonic features, such as relationships between specific frequency intervals of communication calls, are processed at relatively early stages of the auditory cortical pathway, but preferentially in LB.

Processing of harmonics in the lateral belt of macaque auditory cortex

PubMed Central

Kikuchi, Yukiko; Horwitz, Barry; Mishkin, Mortimer; Rauschecker, Josef P.

2014-01-01

Many speech sounds and animal vocalizations contain components, referred to as complex tones, that consist of a fundamental frequency (F0) and higher harmonics. In this study we examined single-unit activity recorded in the core (A1) and lateral belt (LB) areas of auditory cortex in two rhesus monkeys as they listened to pure tones and pitch-shifted conspecific vocalizations (“coos”). The latter consisted of complex-tone segments in which F0 was matched to a corresponding pure-tone stimulus. In both animals, neuronal latencies to pure-tone stimuli at the best frequency (BF) were ~10 to 15 ms longer in LB than in A1. This might be expected, since LB is considered to be at a hierarchically higher level than A1. On the other hand, the latency of LB responses to coos was ~10 to 20 ms shorter than to the corresponding pure-tone BF, suggesting facilitation in LB by the harmonics. This latency reduction by coos was not observed in A1, resulting in similar coo latencies in A1 and LB. Multi-peaked neurons were present in both A1 and LB; however, harmonically-related peaks were observed in LB for both early and late response components, whereas in A1 they were observed only for late components. Our results suggest that harmonic features, such as relationships between specific frequency intervals of communication calls, are processed at relatively early stages of the auditory cortical pathway, but preferentially in LB. PMID:25100935

Implementation and validation of a wake model for low-speed forward flight

NASA Technical Reports Server (NTRS)

Komerath, Narayanan M.; Schreiber, Olivier A.

1987-01-01

The computer implementation and calculations of the induced velocities produced by a wake model consisting of a trailing vortex system defined from a prescribed time averaged downwash distribution are detailed. Induced velocities are computed by approximating each spiral turn by a pair of large straight vortex segments positioned at critical points relative to where the induced velocity is required. A remainder term for the rest of the spiral is added. This approach results in decreased computation time compared to classical models where each spiral turn is broken down in small straight vortex segments. The model includes features such a harmonic variation of circulation, downwash outside of the blade and/or outside the tip path plane, blade bound vorticity induced velocity with harmonic variation of circulation and time averaging. The influence of various options and parameters on the results are investigated and results are compared to experimental field measurements with which, a resonable agreement is obtained. The capabilities of the model as well as its extension possibilities are studied. The performance of the model in predicting the recently-acquired NASA Langley Inflow data base for a four-bladed rotor is compared to that of the Scully Free Wake code, a well-established program which requires much greater computational resources. It is found that the two codes predict the experimental data with essentially the same accuracy, and show the same trends.

A study of the application of power-spectral methods of generalized harmonic analysis to gust loads on airplanes

NASA Technical Reports Server (NTRS)

Press, Harry; Mazelsky, Bernard

1954-01-01

The applicability of some results from the theory of generalized harmonic analysis (or power-spectral analysis) to the analysis of gust loads on airplanes in continuous rough air is examined. The general relations for linear systems between power spectrums of a random input disturbance and an output response are used to relate the spectrum of airplane load in rough air to the spectrum of atmospheric gust velocity. The power spectrum of loads is shown to provide a measure of the load intensity in terms of the standard deviation (root mean square) of the load distribution for an airplane in flight through continuous rough air. For the case of a load output having a normal distribution, which appears from experimental evidence to apply to homogeneous rough air, the standard deviation is shown to describe the probability distribution of loads or the proportion of total time that the load has given values. Thus, for airplane in flight through homogeneous rough air, the probability distribution of loads may be determined from a power-spectral analysis. In order to illustrate the application of power-spectral analysis to gust-load analysis and to obtain an insight into the relations between loads and airplane gust-response characteristics, two selected series of calculations are presented. The results indicate that both methods of analysis yield results that are consistent to a first approximation.

Flexible polyurethane foam modelling and identification of viscoelastic parameters for automotive seating applications

NASA Astrophysics Data System (ADS)

Deng, R.; Davies, P.; Bajaj, A. K.

2003-05-01

A hereditary model and a fractional derivative model for the dynamic properties of flexible polyurethane foams used in automotive seat cushions are presented. Non-linear elastic and linear viscoelastic properties are incorporated into these two models. A polynomial function of compression is used to represent the non-linear elastic behavior. The viscoelastic property is modelled by a hereditary integral with a relaxation kernel consisting of two exponential terms in the hereditary model and by a fractional derivative term in the fractional derivative model. The foam is used as the only viscoelastic component in a foam-mass system undergoing uniaxial compression. One-term harmonic balance solutions are developed to approximate the steady state response of the foam-mass system to the harmonic base excitation. System identification procedures based on the direct non-linear optimization and a sub-optimal method are formulated to estimate the material parameters. The effects of the choice of the cost function, frequency resolution of data and imperfections in experiments are discussed. The system identification procedures are also applied to experimental data from a foam-mass system. The performances of the two models for data at different compression and input excitation levels are compared, and modifications to the structure of the fractional derivative model are briefly explored. The role of the viscous damping term in both types of model is discussed.

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

PubMed

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

Electronic structure and magneto-optical effects in CeSb

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

Liechtenstein, A.I.; Antropov, V.P.; Harmon, B.N.

1994-04-15

The electronic structure and magneto-optical spectra of CeSb have been calculated using the self-consistent local-density approximation with explicit on-site Coulomb parameters for the correlated [ital f] state of cerium. The essential electronic structure of cerium antimonide consists of one occupied [ital f] band, predominantly with orbital [ital m]=[minus]3 character and spin [sigma]=1 located 2 eV below the Fermi level and interacting with broad Sb [ital p] bands crossing [ital E][sub [ital F