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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

PHENOMENOLOGICAL STUDY OF INTERACTION BETWEEN SOLAR ACOUSTIC WAVES AND SUNSPOTS FROM MEASURED SCATTERED WAVEFUNCTIONS

The solar acoustic waves around a sunspot are modified because of the interaction with the sunspot. The interaction can be viewed as that the sunspot, excited by the incident wave, generates the scattered wave, and the scattered wave is added to the incident wave to form the total wave around the sunspot. We define an interaction parameter, which could be complex, describing the interaction between the acoustic waves and the sunspot. The scattered wavefunction on the surface can be expressed as a two-dimensional integral of the product of the Green's function, the wavefunction, and the two-dimensional interaction parameter over the sunspot area for the Born approximation of different orders. We assume a simple model for the two-dimensional interaction parameter distribution: its absolute value is axisymmetric with a Gaussian distribution and its phase is a constant. The measured scattered wavefunctions of various modes for NOAAs 11084 and 11092 are fitted to the theoretical scattered wavefunctions to determine the three model parameters, magnitude, Gaussian radius, and phase, for the Born approximation of different orders. The three model parameters converge to some values at high-order Born approximations. The result of the first-order Born approximation is significantly different from the convergent value in some cases. The rate of convergence depends on the sunspot size and wavelength. It converges more rapidly for the smaller sunspot and longer wavelength. The magnitude increases with mode frequency and degree for each radial order. The Gaussian radius is insensitive to frequency and degree. The spatial range of the interaction parameter is greater than that of the continuum intensity deficit, but smaller than that of the acoustic power deficit of the sunspot. The phase versus phase speed falls into a small range. This suggests that the phase could be a function phase speed. NOAAs 11084 and 11092 have a similar magnitude and phase, although the ratio of their sizes is 0.75.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Faddeev random-phase approximation for molecules

The Faddeev random-phase approximation is a Green's function technique that makes use of Faddeev equations to couple the motion of a single electron to the two-particle-one-hole and two-hole-one-particle excitations. This method goes beyond the frequently used third-order algebraic diagrammatic construction method: all diagrams involving the exchange of phonons in the particle-hole and particle-particle channel are retained, but the phonons are now described at the level of the random-phase approximation, which includes ground-state correlations, rather than at the Tamm-Dancoff approximation level, where ground-state correlations are excluded. Previously applied to atoms, this paper presents results for small molecules at equilibrium geometry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Variational cluster approach for strongly correlated lattice bosons in the superfluid phase

We extend the variational cluster approach to deal with strongly correlated lattice bosons in the superfluid phase. To this end, we reformulate the approach within a pseudoparticle formalism, whereby cluster excitations are described by particlelike excitations. The approximation amounts to solving a multicomponent noninteracting bosonic system by means of a multimode Bogoliubov approximation. A source-and-drain term is introduced in order to break U(1) symmetry at the cluster level. We provide an expression for the grand potential, the single-particle normal and anomalous Green's functions, the condensate density, and other static quantities. As a first nontrivial application of the method we choose the two-dimensional Bose-Hubbard model and evaluate results in both the Mott and the superfluid phases. Our results show an excellent agreement with quantum Monte Carlo calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Electronic transport in oligo-para-phenylene junctions attached to carbon nanotube electrodes: Transition-voltage spectroscopy and chirality

We have investigated, by means of a nonequilibrium Green's function method coupled to density functional theory, the electronic transport properties of molecular junctions composed of oligo-para-phenylene (with two, three, four, and five phenyl rings) covalently bridging the gap between metallic carbon nanotubes electrodes. We have found that the current is strongly correlated to a purely geometrical chiral parameter, both on-resonance and off-resonance. The Fowler-Nordheim plot exhibits minima, V{sub min}, that occur whenever the tail of a resonant transmission peak enters in the bias window. This result corroborates the scenario in which the coherent transport model gives the correct interpretation to transition voltage spectroscopy (TVS). We have shown that V{sub min} corresponds to voltages where a negative differential resistance (NDR) occurs. The finding that V{sub min} corresponds to voltages that exhibit NDR, which can be explained only in single-molecule junctions within the coherent transport model, further confirms the applicability of such models to adequately interpret TVS. The fact that the electrodes are organic is at the origin of differences in the behavior of V{sub min} if compared to the case of molecular junctions with nonorganic contacts treated so far.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Finite-temperature study of bosons in a two-dimensional optical lattice

We use quantum Monte Carlo (QMC) simulations to study the combined effects of harmonic confinement and temperature for bosons in a two-dimensional(2D) optical lattice. The scale-invariant, finite temperature state diagram is presented for the Bose-Hubbard model in terms of experimental parameters - the particle number, confining potential and interaction strength. To distinguish the nature of the spatially separated superfluid, Mott insulator, and normal Bose liquid phases, we examine the local density, compressibility, superfluid density, and Green's function. In the annular superfluid rings, as the width of the ring decreases, the long-range superfluid correlations start to deviate from an equivalent homogeneous 2D system. At zero temperature, the correlation decay is intermediate between one-dimension and two-dimensions, while at a finite temperature, the decay is similar to that in one-dimension at a much lower temperature. The calculations reveal shortcomings of the local density approximation in describing superfluid properties of trapped bosons. We also present the finite-temperature phase diagram for the homogeneous two dimensional Bose-Hubbard model. We compare our state diagram with the results of a recent experiment at NIST on a harmonically trapped 2D lattice [Phys. Rev. Lett. 105, 110401 (2010)], and identify a finite-temperature effect in the experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Persistent contribution of unbound quasiparticles to the pair correlation in the continuum Skyrme-Hartree-Fock-Bogoliubov approach

The neutron pair correlation in nuclei near the neutron drip-line is investigated using the self-consistent continuum Skyrme-Hartree-Fock-Bogoliubov theory formulated with the coordinate-space Green's function technique. Numerical analysis is performed for even-even N=86 isotones in the Mo-Sn region, where the 3p{sub 3/2} and 3p{sub 1/2} orbits lying near the Fermi energy are either weakly bound or unbound. The quasiparticle states originating from the l=1 orbits form resonances with large widths, which are due to the low barrier height and the strong continuum coupling caused by the pair potential. Analyzing in detail the pairing properties and roles of the quasiparticle resonances, we found that the l=1 broad quasiparticle resonances persist to feel the pair potential and contribute to the pair correlation even when their widths are comparable with the resonance energy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

{sup 4}He microscopic optical model potential

The {sup 4}He microscopic optical model potential is obtained by Green's function method through nuclear matter approximation and local density approximation based on the effective Skyrme interaction. The microscopic optical model potential is analyzed and utilized to calculate the reaction cross sections and elastic scattering angular distributions for the target nuclei in the mass range 12{<=}A{<=}209 with incident {sup 4}He energy up to 400 MeV. The theoretical results are compared with the experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Polyakov loop of antisymmetric representations as a quantum impurity model

The Polyakov loop of an operator in the antisymmetric representation in N=4 supersymmetric Yang-Mills theory on spacial R{sup 3} is calculated, to leading order in 1/N and at large 't Hooft coupling, by solving the saddle point equations of the corresponding quantum impurity model. Agreement is found with previous results from the supergravity dual, which is given by a D5-brane in an asymptotically AdS{sub 5}xS{sup 5} black brane background. It is shown that the azimuth angle, at which the dual D5-brane wraps the S{sup 5}, is related to the spectral asymmetry angle in the spectral density associated with the Green's function of the impurity fermions. Much of the calculation also applies to the Polyakov loop on spacial S{sup 3} or H{sup 3}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

One-loop corrections to the Nielsen-Olesen vortex: Finite length

We consider the one-loop quantum corrections to the Nielsen-Olesen flux tube of finite length L, by imposing periodic boundary conditions. The calculations are based on a recent evaluation of these quantum corrections to the string tension of an infinite vortex. The finite length corrections are finite from the outset. If the computation is restricted to the zero modes we obtain the standard Luescher term {pi}/3L for a closed string. The inclusion of the other fluctuation modes of Higgs and gauge fields, using the numerically computed trace of the Euclidian Green's function, leads to corrections that decrease exponentially with L. We present numerical results for these corrections, and discuss their possible relevance and the limitations of the approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗
DOE OSTI2021

Approximating and incorporating model uncertainty in an inversion for seismic source functions: Preliminary results

We present preliminary work on propagating model uncertainty into the estimation of the time domain source time functions of the seismic source. Our method is based on an estimated model covariance function, which we estimate from the data. The model covariance function is then used to construct a suite of surrogate Greens functions which we use in a Monte Carlo type inversion scheme. The result is a probability density function of the six independent source time functions, each of which corresponds to an individual component of the seismic moment tensor. We compare the results of our method with those obtained using a computationally expensive finite difference Monte Carlo method and find that our new method produces results that are deficient in low frequencies. The advantage of our new method, which we term the Karhunen-Loeve Monte Carlo (KLMC) method, is that is several orders of magnitude faster than our current method, which uses a finite difference scheme to produce the suite of forward models.

42 ENGINEERING↗
DOE OSTI2019

Electronic friction in interacting systems

We consider the effects of strong light-matter interaction on electronic friction in molecular junctions within the generic model of a single molecule nanocavity junction. Results of the Hubbard nonequilibrium Green function (NEGF) simulations are compared with mean-field NEGF and generalized Head-Gordon and Tully (HGT) approaches. Mean-field NEGF is shown to fail qualitatively at strong intrasystem interactions, while accuracy of the generalized HGT results is restricted to situations of well separated intramolecular excitations when bath induced coherences are negligible. Numerical results show effects of bias and cavity mode pumping on electronic friction. Here, we demonstrate nonmonotonic behavior of the friction on the bias and intensity of the pumping field and indicate possibility of engineering friction control in single molecule junctions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Frequency-Bessel Transform Method for Effective Imaging of Higher-Mode Rayleigh Dispersion Curves From Ambient Seismic Noise Data

It has been widely recognized that the cross-correlation function of ambient seismic noise data recorded at two stations approximates to the part of Greens function between two stations. Therefore, the cross-correlation function should include higher modes, aside from the fundamental mode. However, the problem of measuring or extracting overtones from ambient seismic noise data remains. In this paper, we propose the frequency-Bessel transform method (F-J method) for extracting the dispersion curves of higher modes from ambient seismic noise data. We then assess the validity, accuracy, and applicability of the F-J method by conducting extensive numerical simulations and processing the observed ambient seismic noise data of the USArray. As demonstrated in this study, the F-J method is a convenient, practical, and accurate method for extracting the dispersion curves of multimodes from ambient seismic noise data and therefore has significant potentiality in the field of ambient seismic noise tomography.

58 GEOSCIENCES↗
DOE OSTI2023

Dynamic mode decomposition for extrapolating nonequilibrium Green's-function dynamics

The Hartree-Fock generalized Kadanoff-Baym ansatz (HF-GKBA) offers an approximate numerical procedure for propagating the two-time nonequilibrium Green's function (NEGF). Here, using the GW self-energy, we compare the HF-GKBA to exact results for a variety of systems with long- and short-range interactions, different two-body interaction strengths, and various nonequilibrium preparations. We find excellent agreement between the HF-GKBA and exact time evolution in models when more realistic long-range exponentially decaying interactions are considered. Furthermore, this agreement persists for long times and for intermediate to strong interaction strengths. In large systems, HF-GKBA becomes prohibitively expensive for long-time evolutions. For this reason, we look at the use of dynamical mode decomposition (DMD) to reconstruct long-time NEGF trajectories from a sample of the initial trajectory. Using no more than 16% of the total time evolution, we reconstruct the total trajectory with high fidelity. Our results show the potential for DMD to be used in conjunction with HF-GKBA to calculate long-time trajectories in large-scale systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

A study of the ground-state energy of {sup 4}He with nucleon-nucleon potentials

Ground-state properties are evaluated for the finite nucleus {sup 4}He starting from realistic nucleon-nucleon interactions within the framework of the Green's function approach. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. For that purpose four high-quality modern nucleon-nucleon interactions represented in momentum space are employed: the Argonne V18, CD-Bonn, Bonn A and N{sup 3}LO potentials. In these potentials, the effects of charge dependence are taken into account. Additional binding energy is obtained from the inclusion of the hole-hole scattering term within the framework of the Green function approach. It has been shown that the Green function results agree well with the results obtained by accurate methods for few-nucleon systems such as the Faddeev-Yakubovsky calculation. In this study, a comparison of the calculated ground-state energies, obtained by using the Green function approach and different nucleon-nucleon potentials, with experimental values is carried out. The results show good agreement between the calculated values and the experimental ones. - Highlights: > We present ground-state energies of the helium nucleus. > We consider four high-quality modern nucleon-nucleon potentials. > It is shown that the Green function approach gives quite good results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

GW with hybrid functionals for large molecular systems

A low-cost approach for stochastically sampling static exchange during time-dependent Hartree–Fock-type propagation is presented. This enables the use of an excellent hybrid density functional theory (DFT) starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn–Sham molecular orbitals and energies, rather than those of a local-DFT calculation, are used for building the Green function and effective Coulomb interaction. The use of an optimally tuned hybrid diminishes the starting point dependency in one-shot stochastic GW, effectively avoiding the need for self-consistent GW iterations.

Chemistry↗
DOE OSTI2018

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

Quasiparticle energies and fundamental band gaps specifically are critical properties of molecules and materials. It was rigorously established that the generalized Kohn–Sham HOMO and LUMO orbital energies are the chemical potentials of electron removal and addition and thus good approximations to band edges and fundamental gaps from a density functional approximation (DFA) with minimal delocalization error. For other quasiparticle energies, their connection to the generalized Kohn–Sham orbital energies has not been established but remains highly interesting. We provide the comparison of experimental quasiparticle energies for many finite systems with calculations from the GW Green function and localized orbitals scaling correction (LOSC), a recently developed correction to semilocal DFAs, which has minimal delocalization error. Extensive results with over 40 systems clearly show that LOSC orbital energies achieve slightly better accuracy than the GW calculations with little dependence on the semilocal DFA, supporting the use of LOSC DFA orbital energies to predict quasiparticle energies. This also leads to the calculations of excitation energies of the N-electron systems from the ground state DFA calculations of the (N – 1)-electron systems. Findings show good performance with accuracy similar to TDDFT and the delta SCF approach for valence excitations with commonly used DFAs with or without LOSC. For Rydberg states, good accuracy was obtained only with the use of LOSC DFA. Our report highlights the pathway to quasiparticle and excitation energies from ground density functional calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗