Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

Diffusion of phonons through (along and across) the ultrathin crystalline films

NASA Astrophysics Data System (ADS)

Šetrajčić, J. P.; Jaćimovski, S. K.; Vučenović, S. M.

2017-11-01

Instead of usual approach, applying displacement-displacement Green's functions, the momentum-momentum Green's functions will be used to calculate the diffusion tensor. With this type of Green's function we have calculated and analyzed dispersion law in film-structures. A small number of phonon energy levels along the direction of boundary surfaces joint of the film are discrete-ones and in this case standing waves could occur. This is consequence of quantum size effects. These Green's functions enter into Kubo's formula defining diffusion properties of the system and possible heat transfer direction through observed structures. Calculation of the diffusion tensor for phonons in film-structure requires solving of the system of difference equations. Boundary conditions are included into mentioned system through the Hamiltonian of the film-structure. It has been shown that the diagonal elements of the diffusion tensor express discrete behavior of the dispersion law of elementary excitations. More important result is-that they are temperature independent and that their values are much higher comparing with bulk structures. This result favors better heat conduction of the film, but in direction which is perpendicular to boundary film surface. In the same time this significantly favors appearance 2D superconducting surfaces inside the ultra-thin crystal structure, which are parallel to the boundary surface.

Full counting statistics of conductance for disordered systems

NASA Astrophysics Data System (ADS)

Fu, Bin; Zhang, Lei; Wei, Yadong; Wang, Jian

2017-09-01

Quantum transport is a stochastic process in nature. As a result, the conductance is fully characterized by its average value and fluctuations, i.e., characterized by full counting statistics (FCS). Since disorders are inevitable in nanoelectronic devices, it is important to understand how FCS behaves in disordered systems. The traditional approach dealing with fluctuations or cumulants of conductance uses diagrammatic perturbation expansion of the Green's function within coherent potential approximation (CPA), which is extremely complicated especially for high order cumulants. In this paper, we develop a theoretical formalism based on nonequilibrium Green's function by directly taking the disorder average on the generating function of FCS of conductance within CPA. This is done by mapping the problem into higher dimensions so that the functional dependence of generating a function on the Green's function becomes linear and the diagrammatic perturbation expansion is not needed anymore. Our theory is very simple and allows us to calculate cumulants of conductance at any desired order efficiently. As an application of our theory, we calculate the cumulants of conductance up to fifth order for disordered systems in the presence of Anderson and binary disorders. Our numerical results of cumulants of conductance show remarkable agreement with that obtained by the brute force calculation.

The acoustic Green's function for swirling flow with variable entropy in a lined duct

NASA Astrophysics Data System (ADS)

Mathews, J. R.; Peake, N.

2018-04-01

This paper extends previous work by the authors (Journal of Sound and Vibration, 395:294-316,2017) on the acoustic field inside an annular duct with acoustic lining carrying mean axial and swirling flow so as to allow for non-uniform mean entropy, as would be found for instance in the turbine stage of an aeroengine. The main aim of this paper is to understand the effect of a non-uniform entropy on both the eigenmodes of the flow and the Green's function, which will allow noise prediction once we have identified acoustic sources. We first derive a new acoustic analogy in isentropic swirling flow, which allows us to derive the equation the tailored Green's function satisfies. The eigenmodes are split into two distinct families, acoustic and hydrodynamic modes, and are computed using different analytical methods; in the limit of high reduced frequency using the WKB method for the acoustic modes; and by considering a Frobenius expansion for the hydrodynamic modes. These are then compared with numerical results, with excellent agreement for all eigenmodes. The Green's function is also calculating analytically using the realistic limit of high reduced frequency, again with excellent agreement compared to numerical calculations. We see that for both the eigenmodes and Green's function the effect of non-uniform mean entropy is significant.

Self-force calculations with matched expansions and quasinormal mode sums

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

Casals, Marc; Dolan, Sam; Ottewill, Adrian C.

2009-06-15

Accurate modeling of gravitational wave emission by extreme-mass ratio inspirals is essential for their detection by the LISA mission. A leading perturbative approach involves the calculation of the self-force acting upon the smaller orbital body. In this work, we present the first application of the Poisson-Wiseman-Anderson method of 'matched expansions' to compute the self-force acting on a point particle moving in a curved spacetime. The method employs two expansions for the Green function, which are, respectively, valid in the 'quasilocal' and 'distant past' regimes, and which may be matched together within the normal neighborhood. We perform our calculation in amore » static region of the spherically symmetric Nariai spacetime (dS{sub 2}xS{sup 2}), in which scalar-field perturbations are governed by a radial equation with a Poeschl-Teller potential (frequently used as an approximation to the Schwarzschild radial potential) whose solutions are known in closed form. The key new ingredients in our study are (i) very high order quasilocal expansions and (ii) expansion of the distant past Green function in quasinormal modes. In combination, these tools enable a detailed study of the properties of the scalar-field Green function. We demonstrate that the Green function is singular whenever x and x{sup '} are connected by a null geodesic, and apply asymptotic methods to determine the structure of the Green function near the null wave front. We show that the singular part of the Green function undergoes a transition each time the null wave front passes through a caustic point, following a repeating fourfold sequence {delta}({sigma}), 1/{pi}{sigma}, -{delta}({sigma}), -1/{pi}{sigma}, etc., where {sigma} is Synge's world function. The matched-expansion method provides insight into the nonlocal properties of the self-force. We show that the self-force generated by the segment of the worldline lying outside the normal neighborhood is not negligible. We apply the matched-expansion method to compute the scalar self-force acting on a static particle on the Nariai spacetime, and validate against an alternative method, obtaining agreement to six decimal places. We conclude with a discussion of the implications for wave propagation and self-force calculations. On black hole spacetimes, any expansion of the Green function in quasinormal modes must be augmented by a branch-cut integral. Nevertheless, we expect the Green function in Schwarzschild spacetime to inherit certain key features, such as a fourfold singular structure manifesting itself through the asymptotic behavior of quasinormal modes. In this way, the Nariai spacetime provides a fertile testing ground for developing insight into the nonlocal part of the self-force on black hole spacetimes.« less

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.

Efficient Approaches for Evaluating the Planar Microstrip Green's Function and its Applications to the Analysis of Microstrip Antennas.

NASA Astrophysics Data System (ADS)

Barkeshli, Sina

A relatively simple and efficient closed form asymptotic representation of the microstrip dyadic surface Green's function is developed. The large parameter in this asymptotic development is proportional to the lateral separation between the source and field points along the planar microstrip configuration. Surprisingly, this asymptotic solution remains accurate even for very small (almost two tenths of a wavelength) lateral separation of the source and field points. The present asymptotic Green's function will thus allow a very efficient calculation of the currents excited on microstrip antenna patches/feed lines and monolithic millimeter and microwave integrated circuit (MIMIC) elements based on a moment method (MM) solution of an integral equation for these currents. The kernal of the latter integral equation is the present asymptotic form of the microstrip Green's function. It is noted that the conventional Sommerfeld integral representation of the microstrip surface Green's function is very poorly convergent when used in this MM formulation. In addition, an efficient exact steepest descent path integral form employing a radially propagating representation of the microstrip dyadic Green's function is also derived which exhibits a relatively faster convergence when compared to the conventional Sommerfeld integral representation. The same steepest descent form could also be obtained by deforming the integration contour of the conventional Sommerfeld representation; however, the radially propagating integral representation exhibits better convergence properties for laterally separated source and field points even before the steepest descent path of integration is used. Numerical results based on the efficient closed form asymptotic solution for the microstrip surface Green's function developed in this work are presented for the mutual coupling between a pair of dipoles on a single layer grounded dielectric slab. The accuracy of the latter calculations is confirmed by comparison with results based on an exact integral representation for that Green's function.

The Euclidean scalar Green function in the five-dimensional Kaluza-Klein magnetic monopole space-time

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

Bezerra de Mello, E.R.

2006-01-15

In this paper we present, in a integral form, the Euclidean Green function associated with a massless scalar field in the five-dimensional Kaluza-Klein magnetic monopole superposed to a global monopole, admitting a nontrivial coupling between the field with the geometry. This Green function is expressed as the sum of two contributions: the first one related with uncharged component of the field, is similar to the Green function associated with a scalar field in a four-dimensional global monopole space-time. The second contains the information of all the other components. Using this Green function it is possible to study the vacuum polarizationmore » effects on this space-time. Explicitly we calculate the renormalized vacuum expectation value <{phi}{sup *}(x){phi}(x)>{sub Ren}, which by its turn is also expressed as the sum of two contributions.« less

Overcomplete compact representation of two-particle Green's functions

NASA Astrophysics Data System (ADS)

Shinaoka, Hiroshi; Otsuki, Junya; Haule, Kristjan; Wallerberger, Markus; Gull, Emanuel; Yoshimi, Kazuyoshi; Ohzeki, Masayuki

2018-05-01

Two-particle Green's functions and the vertex functions play a critical role in theoretical frameworks for describing strongly correlated electron systems. However, numerical calculations at the two-particle level often suffer from large computation time and massive memory consumption. We derive a general expansion formula for the two-particle Green's functions in terms of an overcomplete representation based on the recently proposed "intermediate representation" basis. The expansion formula is obtained by decomposing the spectral representation of the two-particle Green's function. We demonstrate that the expansion coefficients decay exponentially, while all high-frequency and long-tail structures in the Matsubara-frequency domain are retained. This representation therefore enables efficient treatment of two-particle quantities and opens a route to the application of modern many-body theories to realistic strongly correlated electron systems.

Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions

NASA Astrophysics Data System (ADS)

Kraberger, Gernot J.; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus

2017-10-01

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for spectral functions that are possibly negative in some frequency ranges. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. However, this method cannot ensure important constraints on the mathematical properties of the resulting spectral functions, namely positive semidefiniteness and Hermiticity. To improve on this, we present a full matrix formalism, where all matrix elements are treated simultaneously. We show the capabilities of these methods using insulating and metallic dynamical mean-field theory (DMFT) Green's functions as test cases. Finally, we apply the methods to realistic material calculations for LaTiO3, where off-diagonal matrix elements in the Green's function appear due to the distorted crystal structure.

Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

NASA Astrophysics Data System (ADS)

Li, Enling; Wang, Xiqiang; Hou, Liping; Zhao, Danna; Dai, Yuanbin; Wang, Xuewen

2011-02-01

The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 <= n <= 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4<=n<=9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green's function theories

NASA Astrophysics Data System (ADS)

Knippenberg, S.; Nixon, K. L.; Brunger, M. J.; Maddern, T.; Campbell, L.; Trout, N.; Wang, F.; Newell, W. R.; Deleuze, M. S.; Francois, J.-P.; Winkler, D. A.

2004-12-01

We report on the results of an exhaustive study of the valence electronic structure of norbornane (C7H12), up to binding energies of 29 eV. Experimental electron momentum spectroscopy and theoretical Green's function and density functional theory approaches were all utilized in this investigation. A stringent comparison between the electron momentum spectroscopy and theoretical orbital momentum distributions found that, among all the tested models, the combination of the Becke-Perdew functional and a polarized valence basis set of triple-ζ quality provides the best representation of the electron momentum distributions for all of the 20 valence orbitals of norbornane. This experimentally validated quantum chemistry model was then used to extract some chemically important properties of norbornane. When these calculated properties are compared to corresponding results from other independent measurements, generally good agreement is found. Green's function calculations with the aid of the third-order algebraic diagrammatic construction scheme indicate that the orbital picture of ionization breaks down at binding energies larger than 22.5 eV. Despite this complication, they enable insights within 0.2 eV accuracy into the available ultraviolet photoemission and newly presented (e,2e) ionization spectra, except for the band associated with the 1a2-1 one-hole state, which is probably subject to rather significant vibronic coupling effects, and a band at ˜25 eV characterized by a momentum distribution of "s-type" symmetry, which Green's function calculations fail to reproduce. We note the vicinity of the vertical double ionization threshold at ˜26 eV.

Green function of the double-fractional Fokker-Planck equation: path integral and stochastic differential equations.

PubMed

Kleinert, H; Zatloukal, V

2013-11-01

The statistics of rare events, the so-called black-swan events, is governed by non-Gaussian distributions with heavy power-like tails. We calculate the Green functions of the associated Fokker-Planck equations and solve the related stochastic differential equations. We also discuss the subject in the framework of path integration.

Relativistic central-field Green's functions for the RATIP package

NASA Astrophysics Data System (ADS)

Koval, Peter; Fritzsche, Stephan

2005-11-01

From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the use of Green's functions also for atoms and ions other than the hydrogen-like ions, here we provide an extension to the RATIP program which supports the computation of relativistic (one-electron) Green's functions in an—arbitrarily given—central-field potential V(r). Different computational modes have been implemented to define these effective potentials and to generate the radial Green's functions for all bound-state energies E<0. In addition, care has been taken to provide a user-friendly component of the RATIP package by utilizing features of the Fortran 90/95 standard such as data structures, allocatable arrays, or a module-oriented design. Program summaryTitle of program:XGREENS Catalogue number: ADWM Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWM Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computer for which the new version has been tested: PC Pentium II, III, IV, Athlon Installations: University of Kassel (Germany) Operating systems: SuSE Linux 8.2, SuSE Linux 9.0 Program language used in the new version: ANSI standard Fortran 90/95 Memory required to execute with typical data: On a standard grid (400 nodes), one central-field Green's function requires about 50 kBytes in RAM while approximately 3 MBytes are needed if saved as two-dimensional array on some external disc space No. of bits in a word: Real variables of double- and quad-precision are used Peripheral used: Disk for input/output CPU time required to execute test data: 2 min on a 450 MHz Pentium III processor No. of lines in distributed program, including test data etc.: 82 042 No. of bytes in distributed program, including test data etc.: 814 096 Distribution format: tar.gz Nature of the physical problem: In atomic perturbation theory, Green's functions may help carry out the summation over the complete spectrum of atom and ions, including the (summation over the) bound states as well as an integration over the continuum [R.A. Swainson, G.W.F. Drake, J. Phys. A 24 (1991) 95]. Analytically, however, these functions are known only for free electrons ( V(r)≡0) and for electrons in a pure Coulomb field ( V(r)=-Z/r). For all other choices of the potential, in contrast, the Green's functions must be determined numerically. Method of solution: Relativistic Green's functions are generated for an arbitrary central-field potential V(r)=-Z(r)/r by using a piecewise linear approximation of the effective nuclear charge function Z(r) on some grid r(i=1,…,N): Z(r)=Z0i+Z1ir. Then, following McGuire's algorithm [E.J. McGuire, Phys. Rev. A 23 (1981) 186], the radial Green's functions are constructed from the (two) linear-independent solutions of the homogeneous equation [P. Morse, H. Feshbach, Methods of Theoretical Physics, McGraw-Hill, New York 1953 (Part 1, p. 825)]. In the computation of these radial functions, the Kummer and Tricomi functions [J. Spanier, B. Keith, An Atlas of Functions, Springer, New York, 1987] are used extensively. Restrictions onto the complexity of the problem: The main restrictions of the program concern the shape of the effective nuclear charge Z(r)=-rV(r), i.e. the choice of the potential, and the allowed energies. Apart from obeying the proper boundary conditions for a point-like nucleus, namely, Z(r→0)=Z>0 and Z(r→∞)=Z-N⩾0, the first derivative of the charge function Z(r) must be smaller than the (absolute value of the) energy of the Green's function, {∂Z(r)}/{∂r}<|E|. Unusual features of the program:XGREENS has been designed as a part of the RATIP package [S. Fritzsche, J. Elec. Spec. Rel. Phen. 114-116 (2001) 1155] for the calculation of relativistic atomic transition and ionization properties. In a short dialog at the beginning of the execution, the user can specify the choice of the potential as well as the energies and the symmetries of the radial Green's functions to be calculated. Apart from central-field Green's functions, of course, the Coulomb Green's function [P. Koval, S. Fritzsche, Comput. Phys. Comm. 152 (2003) 191] can also be computed by selecting a constant nuclear charge Z(r)=Z. In order to test the generated Green's functions, moreover, we compare the two lowest bound-state orbitals which are calculated from the Green's functions with those as generated separately for the given potential. Like the other components of the RATIP package, XGREENS makes careful use of the Fortran 90/95 standard.

Step-by-Step Simulation of Radiation Chemistry Using Green Functions for Diffusion-Influenced Reactions

NASA Technical Reports Server (NTRS)

Plante, Ianik; Cucinotta, Francis A.

2011-01-01

Radiolytic species are formed approximately 1 ps after the passage of ionizing radiation through matter. After their formation, they diffuse and chemically react with other radiolytic species and neighboring biological molecules, leading to various oxidative damage. Therefore, the simulation of radiation chemistry is of considerable importance to understand how radiolytic species damage biological molecules [1]. The step-by-step simulation of chemical reactions is difficult, because the radiolytic species are distributed non-homogeneously in the medium. Consequently, computational approaches based on Green functions for diffusion-influenced reactions should be used [2]. Recently, Green functions for more complex type of reactions have been published [3-4]. We have developed exact random variate generators of these Green functions [5], which will allow us to use them in radiation chemistry codes. Moreover, simulating chemistry using the Green functions is which is computationally very demanding, because the probabilities of reactions between each pair of particles should be evaluated at each timestep [2]. This kind of problem is well adapted for General Purpose Graphic Processing Units (GPGPU), which can handle a large number of similar calculations simultaneously. These new developments will allow us to include more complex reactions in chemistry codes, and to improve the calculation time. This code should be of importance to link radiation track structure simulations and DNA damage models.

Analytic and numeric Green's functions for a two-dimensional electron gas in an orthogonal magnetic field

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

Cresti, Alessandro; Grosso, Giuseppe; Parravicini, Giuseppe Pastori

2006-05-15

We have derived closed analytic expressions for the Green's function of an electron in a two-dimensional electron gas threaded by a uniform perpendicular magnetic field, also in the presence of a uniform electric field and of a parabolic spatial confinement. A workable and powerful numerical procedure for the calculation of the Green's functions for a large infinitely extended quantum wire is considered exploiting a lattice model for the wire, the tight-binding representation for the corresponding matrix Green's function, and the Peierls phase factor in the Hamiltonian hopping matrix element to account for the magnetic field. The numerical evaluation of themore » Green's function has been performed by means of the decimation-renormalization method, and quite satisfactorily compared with the analytic results worked out in this paper. As an example of the versatility of the numerical and analytic tools here presented, the peculiar semilocal character of the magnetic Green's function is studied in detail because of its basic importance in determining magneto-transport properties in mesoscopic systems.« less

Generalized nonequilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

2016-07-01

Electron transport properties of nanoelectronics can be significantly influenced by the inevitable and randomly distributed impurities/defects. For theoretical simulation of disordered nanoscale electronics, one is interested in both the configurationally averaged transport property and its statistical fluctuation that tells device-to-device variability induced by disorder. However, due to the lack of an effective method to do disorder averaging under the nonequilibrium condition, the important effects of disorders on electron transport remain largely unexplored or poorly understood. In this work, we report a general formalism of Green's function based nonequilibrium effective medium theory to calculate the disordered nanoelectronics. In this method, based on a generalized coherent potential approximation for the Keldysh nonequilibrium Green's function, we developed a generalized nonequilibrium vertex correction method to calculate the average of a two-Keldysh-Green's-function correlator. We obtain nine nonequilibrium vertex correction terms, as a complete family, to express the average of any two-Green's-function correlator and find they can be solved by a set of linear equations. As an important result, the averaged nonequilibrium density matrix, averaged current, disorder-induced current fluctuation, and averaged shot noise, which involve different two-Green's-function correlators, can all be derived and computed in an effective and unified way. To test the general applicability of this method, we applied it to compute the transmission coefficient and its fluctuation with a square-lattice tight-binding model and compared with the exact results and other previously proposed approximations. Our results show very good agreement with the exact results for a wide range of disorder concentrations and energies. In addition, to incorporate with density functional theory to realize first-principles quantum transport simulation, we have also derived a general form of conditionally averaged nonequilibrium Green's function for multicomponent disorders.

Accurate image-charge method by the use of the residue theorem for core-shell dielectric sphere

NASA Astrophysics Data System (ADS)

Fu, Jing; Xu, Zhenli

2018-02-01

An accurate image-charge method (ICM) is developed for ionic interactions outside a core-shell structured dielectric sphere. Core-shell particles have wide applications for which the theoretical investigation requires efficient methods for the Green's function used to calculate pairwise interactions of ions. The ICM is based on an inverse Mellin transform from the coefficients of spherical harmonic series of the Green's function such that the polarization charge due to dielectric boundaries is represented by a series of image point charges and an image line charge. The residue theorem is used to accurately calculate the density of the line charge. Numerical results show that the ICM is promising in fast evaluation of the Green's function, and thus it is useful for theoretical investigations of core-shell particles. This routine can also be applicable for solving other problems with spherical dielectric interfaces such as multilayered media and Debye-Hückel equations.

Green's functions for dislocations in bonded strips and related crack problems

NASA Technical Reports Server (NTRS)

Ballarini, R.; Luo, H. A.

1990-01-01

Green's functions are derived for the plane elastostatics problem of a dislocation in a bimaterial strip. Using these fundamental solutions as kernels, various problems involving cracks in a bimaterial strip are analyzed using singular integral equations. For each problem considered, stress intensity factors are calculated for several combinations of the parameters which describe loading, geometry and material mismatch.

A program for calculating photonic band structures, Green's functions and transmission/reflection coefficients using a non-orthogonal FDTD method

NASA Astrophysics Data System (ADS)

Ward, A. J.; Pendry, J. B.

2000-06-01

In this paper we present an updated version of our ONYX program for calculating photonic band structures using a non-orthogonal finite difference time domain method. This new version employs the same transparent formalism as the first version with the same capabilities for calculating photonic band structures or causal Green's functions but also includes extra subroutines for the calculation of transmission and reflection coefficients. Both the electric and magnetic fields are placed onto a discrete lattice by approximating the spacial and temporal derivatives with finite differences. This results in discrete versions of Maxwell's equations which can be used to integrate the fields forwards in time. The time required for a calculation using this method scales linearly with the number of real space points used in the discretization so the technique is ideally suited to handling systems with large and complicated unit cells.

Free radicals generated during oxidation of green tea polyphenols: electron paramagnetic resonance spectroscopy combined with density functional theory calculations.

PubMed

Severino, Joyce Ferreira; Goodman, Bernard A; Kay, Christopher W M; Stolze, Klaus; Tunega, Daniel; Reichenauer, Thomas G; Pirker, Katharina F

2009-04-15

Electron paramagnetic resonance spectroscopy and density functional theory calculations have been used to investigate the redox properties of the green tea polyphenols (GTPs) (-)-epigallocatechin gallate (EGCG), (-)-epigallocatechin (EGC), and (-)-epicatechin gallate (ECG). Aqueous extracts of green tea and these individual phenols were autoxidized at alkaline pH and oxidized by superoxide anion (O(2)(-)) radicals in dimethyl sulfoxide. Several new aspects of the free radical chemistry of GTPs were revealed. EGCG can be oxidized on both the B and the D ring. The B ring was the main oxidation site during autoxidation, but the D ring was the preferred site for O(2)(-) oxidation. Oxidation of the D ring was followed by structural degradation, leading to generation of a radical identical to that of oxidized gallic acid. Alkaline autoxidation of green tea extracts produced four radicals that were related to products of the oxidation of EGCG, EGC, ECG, and gallic acid, whereas the spectra from O(2)(-) oxidation could be explained solely by radicals generated from EGCG. Assignments of hyperfine coupling constants were made by DFT calculations, allowing the identities of the radicals observed to be confirmed.

A full-potential approach to the relativistic single-site Green's function

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2016-07-07

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

Rapid calculation of acoustic fields from arbitrary continuous-wave sources.

PubMed

Treeby, Bradley E; Budisky, Jakub; Wise, Elliott S; Jaros, Jiri; Cox, B T

2018-01-01

A Green's function solution is derived for calculating the acoustic field generated by phased array transducers of arbitrary shape when driven by a single frequency continuous wave excitation with spatially varying amplitude and phase. The solution is based on the Green's function for the homogeneous wave equation expressed in the spatial frequency domain or k-space. The temporal convolution integral is solved analytically, and the remaining integrals are expressed in the form of the spatial Fourier transform. This allows the acoustic pressure for all spatial positions to be calculated in a single step using two fast Fourier transforms. The model is demonstrated through several numerical examples, including single element rectangular and spherically focused bowl transducers, and multi-element linear and hemispherical arrays.

CCKT Calculation of e-H Total Cross Sections

NASA Technical Reports Server (NTRS)

Bhatia, Aaron K.; Schneider, B. I.; Temkin, A.; Fisher, Richard R. (Technical Monitor)

2002-01-01

We are in the process of carrying out calculations of e-H total cross sections using the 'complex-correlation Kohn-T' (CCKT) method. In a later paper, we described the methodology more completely, but confined calculations to the elastic scattering region, with definitive, precision results for S-wave phase shifts. Here we extend the calculations to the (low) continuum (1 much less than k(exp 2) much less than 3) using a Green's function formulation. This avoids having to solve integro-differential equations; rather we evaluate indefinite integrals involving appropriate Green's functions and the (complex) optical potential to find the scattering function u(r). From the asymptotic form of u(r) we extract a T(sub L) which is a complex number. From T(sub L), elastic sigma(sub L)(elastic) = 4pi(2L+1)((absolute value of T(sub L))(exp 2)), and total sigma (sub L)(total) = 4pi/k(2L+1)Im(T(sub L)) cross sections follow.

Dynamic Tsunami Data Assimilation (DTDA) Based on Green's Function: Theory and Application

NASA Astrophysics Data System (ADS)

Wang, Y.; Satake, K.; Gusman, A. R.; Maeda, T.

2017-12-01

Tsunami data assimilation estimates the tsunami arrival time and height at Points of Interest (PoIs) by assimilating tsunami data observed offshore into a numerical simulation, without the need of calculating initial sea surface height at the source (Maeda et al., 2015). The previous tsunami data assimilation has two main problems: one is that it requires quite large calculating time because the tsunami wavefield of the whole interested region is computed continuously; another is that it relies on dense observation network such as Dense Oceanfloor Network system for Earthquakes and Tsunamis (DONET) in Japan or Cascadia Initiative (CI) in North America (Gusman et al., 2016), which is not practical for some area. Here we propose a new approach based on Green's function to speed up the tsunami data assimilation process and to solve the problem of sparse observation: Dynamic Tsunami Data Assimilation (DTDA). If the residual between the observed and calculated tsunami height is not zero, there will be an assimilation response around the station, usually a Gaussian-distributed sea surface displacement. The Green's function Gi,j is defined as the tsunami waveform at j-th grid caused by the propagation of assimilation response at i-th station. Hence, the forecasted waveforms at PoIs are calculated as the superposition of the Green's functions. In case of sparse observation, we could use the aircraft and satellite observations. The previous assimilation approach is not practical because it costs much time to assimilate moving observation, and to compute the tsunami wavefield of the interested region. In contrast, DTDA synthesizes the waveforms quickly as long as the Green's functions are calculated in advance. We apply our method to a hypothetic earthquake off the west coast of Sumatra Island similar to the 2004 Indian Ocean earthquake. Currently there is no dense observation network in that area, making it difficult for the previous assimilation approach. We used DTDA with aircraft and satellite observation above the Indian Ocean, to forecast the tsunami in Sri Lanka, India and Thailand. It shows that DTDA provides reliable tsunami forecasting for these countries, and the tsunami early warning can be issued half an hour before the tsunami arrives to reduce the damage along the coast.

Green's function calculations for semi-infinite carbon nanotubes

NASA Astrophysics Data System (ADS)

John, D. L.; Pulfrey, D. L.

2006-02-01

In the modeling of nanoscale electronic devices, the non-equilibrium Green's function technique is gaining increasing popularity. One complication in this method is the need for computation of the self-energy functions that account for the interactions between the active portion of a device and its leads. In the one-dimensional case, these functions may be computed analytically. In higher dimensions, a numerical approach is required. In this work, we generalize earlier methods that were developed for tight-binding Hamiltonians, and present results for the case of a carbon nanotube.

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

PubMed

Cao, Le; Wei, Bing

2014-08-25

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

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method.

PubMed

Zhang, Yong; Otani, Akihito; Maginn, Edward J

2015-08-11

Equilibrium molecular dynamics is often used in conjunction with a Green-Kubo integral of the pressure tensor autocorrelation function to compute the shear viscosity of fluids. This approach is computationally expensive and is subject to a large amount of variability because the plateau region of the Green-Kubo integral is difficult to identify unambiguously. Here, we propose a time decomposition approach for computing the shear viscosity using the Green-Kubo formalism. Instead of one long trajectory, multiple independent trajectories are run and the Green-Kubo relation is applied to each trajectory. The averaged running integral as a function of time is fit to a double-exponential function with a weighting function derived from the standard deviation of the running integrals. Such a weighting function minimizes the uncertainty of the estimated shear viscosity and provides an objective means of estimating the viscosity. While the formal Green-Kubo integral requires an integration to infinite time, we suggest an integration cutoff time tcut, which can be determined by the relative values of the running integral and the corresponding standard deviation. This approach for computing the shear viscosity can be easily automated and used in computational screening studies where human judgment and intervention in the data analysis are impractical. The method has been applied to the calculation of the shear viscosity of a relatively low-viscosity liquid, ethanol, and relatively high-viscosity ionic liquid, 1-n-butyl-3-methylimidazolium bis(trifluoromethane-sulfonyl)imide ([BMIM][Tf2N]), over a range of temperatures. These test cases show that the method is robust and yields reproducible and reliable shear viscosity values.

The Post-Processing Approach in the Finite Element Method. Part 1. Calculation of Displacements, Stresses, and other Higher Derivatives of the Displacements.

DTIC Science & Technology

1982-12-01

Were the influence function (Green’s function) known for this point, then we could take i=O and 0 would be expressible in terms of the input data...alone. So (1.1) would take the form 4=R . Of course, the influence function is not in general available. At the other extreme, if we take to be the Dirac...where n is some integer, which, for the moment, will remain arbitrary. If we select for the influence function (Green’s function), then (2.5a) and

Transmission eigenchannels from nonequilibrium Green's functions

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Brandbyge, Mads

2007-09-01

The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green’s function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and quantities normally available in a NEGF calculation. The method is exemplified by visualization in real space of the eigenchannels for three different molecular and atomic wires.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Two- and three-photon ionization in the noble gases

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

McGuire, E.J.

1981-08-01

By using a characteristic Green's function for an exactly solvable Schroedinger equation with an approximation to the central potential of Hermann and Skillman, the cross section for nonresonant two- and three-photon ionization of Ne, Ar, Kr, and Xe were calculated in jl coupling. Expressions for cross sections in jl coupling are given. Comparison with the Ar two-photon cross section of Pindzola and Kelly, calculated using the many-body theory, the dipole-length approximation, and LS coupling shows a disagreement of as much as a factor of 2. The disagreement appears to arise from distortion introduced by shifting the Green's-function resonances to experimentalmore » values.« less

Numerical Green's functions in optical potential calculations for positron scattering from argon and neon

NASA Technical Reports Server (NTRS)

Bartschat, K.; Mceachran, R. P.; Stauffer, A. D.

1990-01-01

An optical potential method was applied to the calculation of positron scattering from the noble gases in order to determine the effect of open excitation channels on the shape of differential scattering cross sections.

Combination of complex momentum representation and Green's function methods in relativistic mean-field theory

NASA Astrophysics Data System (ADS)

Shi, Min; Niu, Zhong-Ming; Liang, Haozhao

2018-06-01

We have combined the complex momentum representation method with the Green's function method in the relativistic mean-field framework to establish the RMF-CMR-GF approach. This new approach is applied to study the halo structure of 74Ca. All the continuum level density of concerned resonant states are calculated accurately without introducing any unphysical parameters, and they are independent of the choice of integral contour. The important single-particle wave functions and densities for the halo phenomenon in 74Ca are discussed in detail.

Transient difference solutions of the inhomogeneous wave equation - Simulation of the Green's function

NASA Technical Reports Server (NTRS)

Baumeister, K. J.

1983-01-01

A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.

Transient difference solutions of the inhomogeneous wave equation: Simulation of the Green's function

NASA Technical Reports Server (NTRS)

Baumeiste, K. J.

1983-01-01

A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.

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

USGS Publications Warehouse

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

1999-01-01

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

Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)

NASA Astrophysics Data System (ADS)

Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi; Matsushita, Yu-ichiro

2018-05-01

We demonstrate that the coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to reproduce. We have calculated single-electron energy spectra via the GFCCSD method for various kinds of systems, ranging from ionic to covalent and van der Waals, for the first time: the one-dimensional LiH chain, one-dimensional C chain, and one-dimensional Be chain. We have found that the bandgap becomes narrower than in HF due to the correlation effect. We also show that the band structures obtained from the GFCCSD method include both quasiparticle and satellite peaks successfully. Besides, taking one-dimensional LiH as an example, we discuss the validity of restricting the active space to suppress the computational cost of the GFCCSD method. We show that the calculated results without bands that do not contribute to the chemical bonds are in good agreement with full-band calculations. With the GFCCSD method, we can calculate the total energies and spectral functions for periodic systems in an explicitly correlated manner.

Dielectric response properties of parabolically-confined nanostructures in a quantizing magnetic field

NASA Astrophysics Data System (ADS)

Sabeeh, Kashif

This thesis presents theoretical studies of dielectric response properties of parabolically-confined nanostructures in a magnetic field. We have determined the retarded Schrodinger Green's function for an electron in such a parabolically confined system in the presence of a time dependent electric field and an ambient magnetic field. Following an operator equation of motion approach developed by Schwinger, we calculate the result in closed form in terms of elementary functions in direct-time representation. From the retarded Schrodinger Green's function we construct the closed-form thermodynamic Green's function for a parabolically confined quantum-dot in a magnetic field to determine its plasmon spectrum. Due to confinement and Landau quantization this system is fully quantized, with an infinite number of collective modes. The RPA integral equation for the inverse dielectric function is solved using Fredholm theory in the nondegenerate and quantum limit to determine the frequencies with which the plasmons participate in response to excitation by an external potential. We exhibit results for the variation of plasmon frequency as a function of magnetic field strength and of confinement frequency. A calculation of the van der Waals interaction energy between two harmonically confined quantum dots is discussed in terms of the dipole-dipole correlation function. The results are presented as a function of confinement strength and distance between the dots. We also rederive a result of Fertig & Halperin [32] for the tunneling-scattering of an electron through a saddle potential which is also known as a quantum point contact (QPC), in the presence of a magnetic field. Using the retarded Green's function we confirm the result for the transmission coefficient and analyze it.

Comparison of seismic waveform inversion results for the rupture history of a finite fault: application to the 1986 North Palm Springs, California, earthquake

USGS Publications Warehouse

Hartzell, S.

1989-01-01

The July 8, 1986, North Palm Strings earthquake is used as a basis for comparison of several different approaches to the solution for the rupture history of a finite fault. The inversion of different waveform data is considered; both teleseismic P waveforms and local strong ground motion records. Linear parametrizations for slip amplitude are compared with nonlinear parametrizations for both slip amplitude and rupture time. Inversions using both synthetic and empirical Green's functions are considered. In general, accurate Green's functions are more readily calculable for the teleseismic problem where simple ray theory and flat-layered velocity structures are usually sufficient. However, uncertainties in the variation in t* with frequency most limit the resolution of teleseismic inversions. A set of empirical Green's functions that are well recorded at teleseismic distances could avoid the uncertainties in attenuation. In the inversion of strong motion data, the accurate calculation of propagation path effects other than attenuation effects is the limiting factor in the resolution of source parameters. -from Author

Microscopic theoretical study of frequency dependent dielectric constant of heavy fermion systems

NASA Astrophysics Data System (ADS)

Shadangi, Keshab Chandra; Rout, G. C.

2017-05-01

The dielectric polarization and the dielectric constant plays a vital role in the deciding the properties of the Heavy Fermion Systems. In the present communication we consider the periodic Anderson's Model which consists of conduction electron kinetic energy, localized f-electron kinetic energy and the hybridization between the conduction and localized electrons, besides the Coulomb correlation energy. We calculate dielectric polarization which involves two particle Green's functions which are calculated by using Zubarev's Green's function technique. Using the equations of motion of the fermion electron operators. Finally, the temperature and frequency dependent dielectric constant is calculated from the dielectric polarization function. The charge susceptibility and dielectric constant are computed numerically for different physical parameters like the position (Ef) of the f-electron level with respect to fermi level, the strength of the hybridization (V) between the conduction and localized f-electrons, Coulomb correlation potential temperature and optical phonon wave vector (q). The results will be discussed in a reference to the experimental observations of the dielectric constants.

Green's function and image system for the Laplace operator in the prolate spheroidal geometry

NASA Astrophysics Data System (ADS)

Xue, Changfeng; Deng, Shaozhong

2017-01-01

In the present paper, electrostatic image theory is studied for Green's function for the Laplace operator in the case where the fundamental domain is either the exterior or the interior of a prolate spheroid. In either case, an image system is developed to consist of a point image inside the complement of the fundamental domain and an additional symmetric continuous surface image over a confocal prolate spheroid outside the fundamental domain, although the process of calculating such an image system is easier for the exterior than for the interior Green's function. The total charge of the surface image is zero and its centroid is at the origin of the prolate spheroid. In addition, if the source is on the focal axis outside the prolate spheroid, then the image system of the exterior Green's function consists of a point image on the focal axis and a line image on the line segment between the two focal points.

Source inversion analysis of the 2011 Tohoku-Oki earthquake using Green's functions calculated from a 3-D heterogeneous structure model

NASA Astrophysics Data System (ADS)

Suzuki, W.; Aoi, S.; Maeda, T.; Sekiguchi, H.; Kunugi, T.

2013-12-01

Source inversion analysis using near-source strong-motion records with an assumption of 1-D underground structure models has revealed the overall characteristics of the rupture process of the 2011 Tohoku-Oki mega-thrust earthquake. This assumption for the structure model is acceptable because the seismic waves radiated during the Tohoku-Oki event were rich in the very-low-frequency contents lower than 0.05 Hz, which are less affected by the small-scale heterogeneous structure. The analysis using more reliable Green's functions even in the higher-frequency range considering complex structure of the subduction zone will illuminate more detailed rupture process in space and time and the transition of the frequency dependence of the wave radiation for the Tohoku-Oki earthquake. In this study, we calculate the near-source Green's functions using a 3-D underground structure model and perform the source inversion analysis using them. The 3-D underground structure model used in this study is the Japan Integrated Velocity Structure Model (Headquarters for Earthquake Research Promotion, 2012). A curved fault model on the Pacific plate interface is discretized into 287 subfaults at ~20 km interval. The Green's functions are calculated using GMS (Aoi et al., 2004), which is a simulation program package for the seismic wave field by the finite difference method using discontinuous grids (Aoi and Fujiwara, 1999). Computational region is 136-146.2E in longitude, 34-41.6N in latitude, and 0-100 km in depth. The horizontal and vertical grid intervals are 200 m and 100 m, respectively, for the shallower region and those for the deeper region are tripled. The number of the total grids is 2.1 billion. We derive 300-s records by calculating 36,000 steps with a time interval of 0.0083 second (120 Hz sampling). It takes nearly one hour to compute one case using 48 Graphics Processing Units (GPU) on TSUBAME2.0 supercomputer owned by Tokyo Institute of Technology. In total, 574 cases are calculated to derive the Green's functions for two basis slip angles from each subfault. A preliminary inversion result using the same frequency band and strong-motion stations as those for our previous studies (Suzuki et al., 2011; 2013) shows that, in addition to a large slip in the shallower area, a slip in the deeper part is relatively larger than the previous result, for the off Miyagi region. Characteristics of the temporal rupture progression are consistent with the previous studies. Our further study will consider the rupture propagation inside subfault, which would more appropriately evaluate the slip amount of the deeper area related to the rupture propagating landward. Improvement of waveform alignment is also necessary to reduce the influence of the discrepancy and uncertainty of the underground structure models used for the hypocenter determination and Green's function calculation. Acknowledgements: This research is partially supported by "Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures" and "High Performance Computing Infrastructure" in Japan.

Non-equilibrium Green's function calculation of AlGaAs-well-based and GaSb-based terahertz quantum cascade laser structures

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

Yasuda, H., E-mail: yasuda@nict.go.jp; Hosako, I.

2015-03-16

We investigate the performance of terahertz quantum cascade lasers (THz-QCLs) based on Al{sub x}Ga{sub 1−x}As/Al{sub y}Ga{sub 1−y}As and GaSb/AlGaSb material systems to realize higher-temperature operation. Calculations with the non-equilibrium Green's function method reveal that the AlGaAs-well-based THz-QCLs do not show improved performance, mainly because of alloy scattering in the ternary compound semiconductor. The GaSb-based THz-QCLs offer clear advantages over GaAs-based THz-QCLs. Weaker longitudinal optical phonon–electron interaction in GaSb produces higher peaks in the spectral functions of the lasing levels, which enables more electrons to be accumulated in the upper lasing level.

Exact Green's function method of solar force-free magnetic-field computations with constant alpha. I - Theory and basic test cases

NASA Technical Reports Server (NTRS)

Chiu, Y. T.; Hilton, H. H.

1977-01-01

Exact closed-form solutions to the solar force-free magnetic-field boundary-value problem are obtained for constant alpha in Cartesian geometry by a Green's function approach. The uniqueness of the physical problem is discussed. Application of the exact results to practical solar magnetic-field calculations is free of series truncation errors and is at least as economical as the approximate methods currently in use. Results of some test cases are presented.

Laplace transforms of the Hulthén Green's function and their application to potential scattering

NASA Astrophysics Data System (ADS)

Laha, U.; Ray, S.; Panda, S.; Bhoi, J.

2017-10-01

We derive closed-form representations for the single and double Laplace transforms of the Hulthén Green's function of the outgoing wave multiplied by the Yamaguchi potential and write them in the maximally reduced form. We use the expression for the double transform to compute the low-energy phase shifts for the elastic scattering in the systems α-nucleon, α-He3, and α-H3. The calculation results agree well with the experimental data.

Study of ultrasonic attenuation in f-electron systems in the paramagnetic limit of Coulomb interaction

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

Shadangi, Asit Ku., E-mail: asitshad@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in

2015-05-15

We report here a microscopic model study of ultrasonic attenuation in f-electron systems based on Periodic Anderson Model in which Coulomb interaction is considered within a mean-field approximation for a weak interaction. The Phonon is coupled to the conduction band and f-electrons. The phonon Green's function is calculated by Zubarev's technique of the Green's function method. The temperature dependent ultrasonic attenuation co-efficient is calculated from the imaginary part of the phonon self-energy in the dynamic and long wave length limit. The f-electron occupation number is calculated self-consistently in paramagnetic limit of Coulomb interaction. The effect of the Coulomb interaction onmore » ultrasonic attenuation is studied by varying the phonon coupling parameters to the conduction and f-electrons, hybridization strength, the position of f-level and the Coulomb interaction Strength. Results are discussed on the basis of experimental results.« less

Modeling of Turbulence Generated Noise in Jets

NASA Technical Reports Server (NTRS)

Khavaran, Abbas; Bridges, James

2004-01-01

A numerically calculated Green's function is used to predict jet noise spectrum and its far-field directivity. A linearized form of Lilley's equation governs the non-causal Green s function of interest, with the non-linear terms on the right hand side identified as the source. In this paper, contributions from the so-called self- and shear-noise source terms will be discussed. A Reynolds-averaged Navier-Stokes solution yields the required mean flow as well as time- and length scales of a noise-generating turbulent eddy. A non-compact source, with exponential temporal and spatial functions, is used to describe the turbulence velocity correlation tensors. It is shown that while an exact non-causal Green's function accurately predicts the observed shift in the location of the spectrum peak with angle as well as the angularity of sound at moderate Mach numbers, at high subsonic and supersonic acoustic Mach numbers the polar directivity of radiated sound is not entirely captured by this Green's function. Results presented for Mach 0.5 and 0.9 isothermal jets, as well as a Mach 0.8 hot jet conclude that near the peak radiation angle a different source/Green's function convolution integral may be required in order to capture the peak observed directivity of jet noise.

Large Scale GW Calculations

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

Govoni, Marco; Galli, Giulia

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfacesmore » with thousands of electrons.« less

Light-cone expansion of the Dirac sea in the presence of chiral and scalar potentials

NASA Astrophysics Data System (ADS)

Finster, Felix

2000-10-01

We study the Dirac sea in the presence of external chiral and scalar/pseudoscalar potentials. In preparation, a method is developed for calculating the advanced and retarded Green's functions in an expansion around the light cone. For this, we first expand all Feynman diagrams and then explicitly sum up the perturbation series. The light-cone expansion expresses the Green's functions as an infinite sum of line integrals over the external potential and its partial derivatives. The Dirac sea is decomposed into a causal and a noncausal contribution. The causal contribution has a light-cone expansion which is closely related to the light-cone expansion of the Green's functions; it describes the singular behavior of the Dirac sea in terms of nested line integrals along the light cone. The noncausal contribution, on the other hand, is, to every order in perturbation theory, a smooth function in position space.

Amplitude-phase characteristics of electromagnetic fields diffracted by a hole in a thin film with realistic optical properties

NASA Astrophysics Data System (ADS)

Dorofeyev, Illarion

2009-03-01

Characteristics of a quasi-spherical wave front of an electromagnetic field diffracted by a subwavelength hole in a thin film with real optical properties are studied. Related diffraction problem is solved in general by use of the scalar and vector Green's theorems and related Green's function of a boundary-value problem. Local phase deviations of a diffracted wave front from an ideal spherical front are calculated. Diffracted patterns are calculated for the coherent incident fields in case of holes array in a screen of perfect conductivity.

Effects of volcanic tremor on noise-based measurements of temporal velocity changes at Hawaiian volcanoes

NASA Astrophysics Data System (ADS)

Ballmer, S.; Wolfe, C. J.; Okubo, P.; Haney, M. M.; Thurber, C. H.

2011-12-01

Green's functions calculated with ambient seismic noise may aid in volcano research and monitoring. The continuous character of ambient seismic noise and hence of the reconstructed Green's functions has enabled measurements of short-term (~days) temporal perturbations in seismic velocities. Very small but clear velocity decreases prior to some volcanic eruptions have been documented and motivate our present study. We apply this method to Hawaiian volcanoes using data from the USGS Hawaiian Volcano Observatory (HVO) seismic network. In order to obtain geologically relevant and reliable results, stable Green's functions need to be recovered from the ambient noise. Station timing problems, changes in noise source directivity, as well as changes in the source's spectral content are known biases that critically affect the Green's functions' stability and hence need to be considered. Here we show that volcanic tremor is a potential additional bias. During the time period of our study (2007-present), we find that volcanic tremor is a common feature in the HVO seismic data. Pu'u O'o tremor is continuously present before a dike intrusion into Kilauea's east rift zone in June 2007 and Halema'uma'u tremor occurs before and during resumed Kilauea summit activity from early 2008 and onward. For the frequency band considered (0.1-0.9 Hz), we find that these active tremor sources can drastically modify the recovered Green's functions for station pairs on the entire island at higher (> 0.5 Hz) frequencies, although the effect of tremor appears diminished at lower frequencies. In this presentation, we perform measurements of temporal velocity changes using ambient noise Green's functions and explore how volcanic tremor affects the results. Careful quality assessment of reconstructed Green's functions appears to be essential for the desired high precision measurements.

Non-equilibrium Green's function calculation for GaN-based terahertz-quantum cascade laser structures

NASA Astrophysics Data System (ADS)

Yasuda, H.; Kubis, T.; Hosako, I.; Hirakawa, K.

2012-04-01

We theoretically investigated GaN-based resonant phonon terahertz-quantum cascade laser (QCL) structures for possible high-temperature operation by using the non-equilibrium Green's function method. It was found that the GaN-based THz-QCL structures do not necessarily have a gain sufficient for lasing, even though the thermal backfilling and the thermally activated phonon scattering are effectively suppressed. The main reason for this is the broadening of the subband levels caused by a very strong interaction between electrons and longitudinal optical (LO) phonons in GaN.

Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mouas, Mohamed; Gasser, Jean-Georges; Hellal, Slimane; Grosdidier, Benoît; Makradi, Ahmed; Belouettar, Salim

2012-03-01

Molecular dynamics (MD) simulations of liquid tin between its melting point and 1600 °C have been performed in order to interpret and discuss the ionic structure. The interactions between ions are described by a new accurate pair potential built within the pseudopotential formalism and the linear response theory. The calculated structure factor that reflects the main information on the local atomic order in liquids is compared to diffraction measurements. Having some confidence in the ability of this pair potential to give a good representation of the atomic structure, we then focused our attention on the investigation of the atomic transport properties through the MD computations of the velocity autocorrelation function and stress autocorrelation function. Using the Green-Kubo formula (for the first time to our knowledge for liquid tin) we determine the macroscopic transport properties from the corresponding microscopic time autocorrelation functions. The selfdiffusion coefficient and the shear viscosity as functions of temperature are found to be in good agreement with the experimental data.

Evaluating green infrastructure in urban environments using a multi-taxa and functional diversity approach.

PubMed

Pinho, Pedro; Correia, Otília; Lecoq, Miguel; Munzi, Silvana; Vasconcelos, Sasha; Gonçalves, Paula; Rebelo, Rui; Antunes, Cristina; Silva, Patrícia; Freitas, Catarina; Lopes, Nuno; Santos-Reis, Margarida; Branquinho, Cristina

2016-05-01

Forested areas within cities host a large number of species, responsible for many ecosystem services in urban areas. The biodiversity in these areas is influenced by human disturbances such as atmospheric pollution and urban heat island effect. To ameliorate the effects of these factors, an increase in urban green areas is often considered sufficient. However, this approach assumes that all types of green cover have the same importance for species. Our aim was to show that not all forested green areas are equal in importance for species, but that based on a multi-taxa and functional diversity approach it is possible to value green infrastructure in urban environments. After evaluating the diversity of lichens, butterflies and other-arthropods, birds and mammals in 31 Mediterranean urban forests in south-west Europe (Almada, Portugal), bird and lichen functional groups responsive to urbanization were found. A community shift (tolerant species replacing sensitive ones) along the urbanization gradient was found, and this must be considered when using these groups as indicators of the effect of urbanization. Bird and lichen functional groups were then analyzed together with the characteristics of the forests and their surroundings. Our results showed that, contrary to previous assumptions, vegetation density and more importantly the amount of urban areas around the forest (matrix), are more important for biodiversity than forest quantity alone. This indicated that not all types of forested green areas have the same importance for biodiversity. An index of forest functional diversity was then calculated for all sampled forests of the area. This could help decision-makers to improve the management of urban green infrastructures with the goal of increasing functionality and ultimately ecosystem services in urban areas. Copyright © 2016 Elsevier Inc. All rights reserved.

First-principles study of length dependence of conductance in alkanedithiols

NASA Astrophysics Data System (ADS)

Zhou, Y. X.; Jiang, F.; Chen, H.; Note, R.; Mizuseki, H.; Kawazoe, Y.

2008-01-01

Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

NASA Astrophysics Data System (ADS)

Zhou, Chenyi; Guo, Hong

2017-01-01

We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

Electromagnetic scaling functions within the Green's function Monte Carlo approach

DOE PAGES

Rocco, N.; Alvarez-Ruso, L.; Lovato, A.; ...

2017-07-24

We have studied the scaling properties of the electromagnetic response functions of 4He and 12C nuclei computed by the Green's function Monte Carlo approach, retaining only the one-body current contribution. Longitudinal and transverse scaling functions have been obtained in the relativistic and nonrelativistic cases and compared to experiment for various kinematics. The characteristic asymmetric shape of the scaling function exhibited by data emerges in the calculations in spite of the nonrelativistic nature of the model. The results are mostly consistent with scaling of zeroth, first, and second kinds. Our analysis reveals a direct correspondence between the scaling and the nucleon-densitymore » response functions. In conclusion, the scaling function obtained from the proton-density response displays scaling of the first kind, even more evidently than the longitudinal and transverse scaling functions« less

Electromagnetic scaling functions within the Green's function Monte Carlo approach

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

Rocco, N.; Alvarez-Ruso, L.; Lovato, A.

We have studied the scaling properties of the electromagnetic response functions of 4He and 12C nuclei computed by the Green's function Monte Carlo approach, retaining only the one-body current contribution. Longitudinal and transverse scaling functions have been obtained in the relativistic and nonrelativistic cases and compared to experiment for various kinematics. The characteristic asymmetric shape of the scaling function exhibited by data emerges in the calculations in spite of the nonrelativistic nature of the model. The results are mostly consistent with scaling of zeroth, first, and second kinds. Our analysis reveals a direct correspondence between the scaling and the nucleon-densitymore » response functions. In conclusion, the scaling function obtained from the proton-density response displays scaling of the first kind, even more evidently than the longitudinal and transverse scaling functions« less

Diffraction of stochastic electromagnetic fields by a hole in a thin film with real optical properties

NASA Astrophysics Data System (ADS)

Dorofeyev, Illarion

2008-08-01

The classical Kirchhoff theory of diffraction is extended to the case of real optical properties of a screen and its finite thickness. A spectral power density of diffracted electromagnetic fields by a hole in a thin film with real optical properties was calculated. The problem was solved by use of the vector Green theorems and related Green function of the boundary value problem. A spectral and spatial selectivity of the considered system was demonstrated. Diffracted patterns were calculated for the coherent and incoherent incident fields in case of holes array in a screen of perfect conductivity.

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

NASA Astrophysics Data System (ADS)

Xiao, Wenbin; Dong, Wencai

2016-06-01

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

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

EPA Science Inventory

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

iQIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

NASA Astrophysics Data System (ADS)

Huang, Li

2017-12-01

In this paper, we present a new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo algorithm. In the revised version, the software architecture is completely redesigned. New basis (intermediate representation or singular value decomposition representation) for the single-particle and two-particle Green's functions is introduced. A lot of useful physical observables are added, such as the charge susceptibility, fidelity susceptibility, Binder cumulant, and autocorrelation time. Especially, we optimize measurement for the two-particle Green's functions. Both the particle-hole and particle-particle channels are supported. In addition, the block structure of the two-particle Green's functions is exploited to accelerate the calculation. Finally, we fix some known bugs and limitations. The computational efficiency of the code is greatly enhanced.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

NASA Astrophysics Data System (ADS)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

Relativistic calculation of correlational energy for a helium-like atom

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

Palchikov, V.G.

This paper presents an analytical method for calculating the firstorder correlational energy from the electron interaction, taking account of lag effects. Explicit analytical expressions are obtained for radial matrix elements. The nonrelativistic limit is investigated. The given method may be used to calculate correlation effects in higher orders of perturbation theory (second and higher orders with respect to 1/z) using the Strum expansion for the Coulomb Green's functions.

Theory of Valence Transition

NASA Astrophysics Data System (ADS)

Misawa, S.; Takano, F.

1981-01-01

The valence transition phenomena occurring in rare-earth compounds are studied by using the periodic Anderson model with the electron-phonon coupling. This electron-phonon interaction G is treated in the Hartree-Fock approximation. The Coulomb repulsion U between f-electrons on the same site is taken to be ∞, and the decoupling method of Roth is used for the higher order Green function considering the mixing interaction to be small. We put the condition that the total number of electrons is a constant, and calculate the numbers of f- and d-electrons as functions of the original energy of f-electron by using the Green functions. The first order transition is shown to occur if G ≳ (1/2)W, where W is the width of the original d-band. The energy of f-electron at which the insulator and the metallic phase have the same ground state energy is calculated asɛc ≃ (1/2)(G-(1/2)W) + (2V^2/W) log |(G-W/2)/(G+W/2)|- (V^2/8W) log | (G-W/2)(G-(3/2)W) |. The magnetic susceptibilities of both phases are also calculated, but the result is not good, showing the decoupling method used here is not appropriate for the calculation of magnetic properties.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

NASA Technical Reports Server (NTRS)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

The generation of gravitational waves. 2: The post-linear formalism revisited

NASA Technical Reports Server (NTRS)

Crowley, R. J.; Thorne, K. S.

1975-01-01

Two different versions of the Green's function for the scalar wave equation in weakly curved spacetime (one due to DeWitt and DeWitt, the other to Thorne and Kovacs) are compared and contrasted; and their mathematical equivalence is demonstrated. The DeWitt-DeWitt Green's function is used to construct several alternative versions of the Thorne-Kovacs post-linear formalism for gravitational-wave generation. Finally it is shown that, in calculations of gravitational bremsstrahlung radiation, some of our versions of the post-linear formalism allow one to treat the interacting bodies as point masses, while others do not.

Level Density in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Myo, T.; Katō, K.

2005-06-01

It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of L(2) basis functions. In this method, the extended completeness relation is applied to the calculation of the Green functions, and the continuum-state part is approximately expressed in terms of discretized complex scaled continuum solutions. The obtained result is compared with the CLD calculated exactly from the scattering phase shift. The discretization in the CSM is shown to give a very good description of continuum states. We discuss how the scattering phase shifts can inversely be calculated from the discretized CLD using a basis function technique in the CSM.

Integrated Multiscale Modeling of Molecular Computing Devices

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

Gregory Beylkin

2012-03-23

Significant advances were made on all objectives of the research program. We have developed fast multiresolution methods for performing electronic structure calculations with emphasis on constructing efficient representations of functions and operators. We extended our approach to problems of scattering in solids, i.e. constructing fast algorithms for computing above the Fermi energy level. Part of the work was done in collaboration with Robert Harrison and George Fann at ORNL. Specific results (in part supported by this grant) are listed here and are described in greater detail. (1) We have implemented a fast algorithm to apply the Green's function for themore » free space (oscillatory) Helmholtz kernel. The algorithm maintains its speed and accuracy when the kernel is applied to functions with singularities. (2) We have developed a fast algorithm for applying periodic and quasi-periodic, oscillatory Green's functions and those with boundary conditions on simple domains. Importantly, the algorithm maintains its speed and accuracy when applied to functions with singularities. (3) We have developed a fast algorithm for obtaining and applying multiresolution representations of periodic and quasi-periodic Green's functions and Green's functions with boundary conditions on simple domains. (4) We have implemented modifications to improve the speed of adaptive multiresolution algorithms for applying operators which are represented via a Gaussian expansion. (5) We have constructed new nearly optimal quadratures for the sphere that are invariant under the icosahedral rotation group. (6) We obtained new results on approximation of functions by exponential sums and/or rational functions, one of the key methods that allows us to construct separated representations for Green's functions. (7) We developed a new fast and accurate reduction algorithm for obtaining optimal approximation of functions by exponential sums and/or their rational representations.« less

Deep donor state of the copper acceptor as a source of green luminescence in ZnO

NASA Astrophysics Data System (ADS)

Lyons, J. L.; Alkauskas, A.; Janotti, A.; Van de Walle, C. G.

2017-07-01

Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.

Comparison of the electromagnetic responses of C 12 obtained from the Green's function Monte Carlo and spectral function approaches

DOE PAGES

Rocco, Noemi; Lovato, Alessandro; Benhar, Omar

2016-12-23

Here, the electromagnetic responses of carbon obtained from the Green's function Monte Carlo and spectral function approaches using the same dynamical input are compared in the kinematical region corresponding to momentum transfer in the range 300–570 MeV. The results of our analysis, aimed at pinning down the limits of applicability of the approximations involved in the two schemes, indicate that the factorization ansatz underlying the spectral function formalism provides remarkably accurate results down to momentum transfer as low as 300 MeV. On the other hand, it appears that at 570 MeV relativistic corrections to the electromagnetic current not included inmore » the Monte Carlo calculations may play a significant role in the transverse channel.« less

Comparison of the electromagnetic responses of C 12 obtained from the Green's function Monte Carlo and spectral function approaches

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

Rocco, Noemi; Lovato, Alessandro; Benhar, Omar

Here, the electromagnetic responses of carbon obtained from the Green's function Monte Carlo and spectral function approaches using the same dynamical input are compared in the kinematical region corresponding to momentum transfer in the range 300–570 MeV. The results of our analysis, aimed at pinning down the limits of applicability of the approximations involved in the two schemes, indicate that the factorization ansatz underlying the spectral function formalism provides remarkably accurate results down to momentum transfer as low as 300 MeV. On the other hand, it appears that at 570 MeV relativistic corrections to the electromagnetic current not included inmore » the Monte Carlo calculations may play a significant role in the transverse channel.« less

Electron transport in all-Heusler Co2CrSi/Cu2CrAl/Co2CrSi device, based on ab-initio NEGF calculations

NASA Astrophysics Data System (ADS)

Mikaeilzadeh, L.; Pirgholi, M.; Tavana, A.

2018-05-01

Based on the ab-initio non-equilibrium Green's function (NEGF) formalism based on the density functional theory (DFT), we have studied the electron transport in the all-Heusler device Co2CrSi/Cu2CrAl/Co2CrSi. Results show that the calculated transmission spectra is very sensitive to the structural parameters and the interface. Also, we obtain a range for the thickness of the spacer layer for which the MR effect is optimum. Calculations also show a perfect GMR effect in this device.

Green's function approach to the Kondo effect in nanosized quantum corrals

NASA Astrophysics Data System (ADS)

Li, Q. L.; Wang, R.; Xie, K. X.; Li, X. X.; Zheng, C.; Cao, R. X.; Miao, B. F.; Sun, L.; Wang, B. G.; Ding, H. F.

2018-04-01

We present a theoretical study of the Kondo effect for a magnetic atom placed inside nanocorrals using Green's function calculations. Based on the standard mapping of the Anderson impurity model to a one-dimensional chain model, we formulate a weak-coupling theory to study the Anderson impurities in a hosting bath with a surface state. With further taking into account the multiple scattering effect of the surrounding atoms, our calculations show that the Kondo resonance width of the atom placed at the center of the nanocorral can be significantly tuned by the corral size, in good agreement with recent experiments [Q. L. Li et al., Phys. Rev. B 97, 035417 (2018), 10.1103/PhysRevB.97.035417]. The method can also be applied to the atom placed at an arbitrary position inside the corral where our calculation shows that the Kondo resonance width also oscillates as the function of its separation from the corral center. The prediction is further confirmed by the low-temperature scanning tunneling microscopy studies where a one-to-one correspondence is found. The good agreement with the experiments validates the generality of the method to the system where multiadatoms are involved.

Excitons and Davydov splitting in sexithiophene from first-principles many-body Green's function theory

NASA Astrophysics Data System (ADS)

Leng, Xia; Yin, Huabing; Liang, Dongmei; Ma, Yuchen

2015-09-01

Organic semiconductors have promising and broad applications in optoelectronics. Understanding their electronic excited states is important to help us control their spectroscopic properties and performance of devices. There have been a large amount of experimental investigations on spectroscopies of organic semiconductors, but theoretical calculation from first principles on this respect is still limited. Here, we use density functional theory (DFT) and many-body Green's function theory, which includes the GW method and Bethe-Salpeter equation, to study the electronic excited-state properties and spectroscopies of one prototypical organic semiconductor, sexithiophene. The exciton energies of sexithiophene in both the gas and bulk crystalline phases are very sensitive to the exchange-correlation functionals used in DFT for ground-state structure relaxation. We investigated the influence of dynamical screening in the electron-hole interaction on exciton energies, which is found to be very pronounced for triplet excitons and has to be taken into account in first principles calculations. In the sexithiophene single crystal, the energy of the lowest triplet exciton is close to half the energy of the lowest singlet one. While lower-energy singlet and triplet excitons are intramolecular Frenkel excitons, higher-energy excitons are of intermolecular charge-transfer type. The calculated optical absorption spectra and Davydov splitting are in good agreement with experiments.

Stress Intensity Factors for Cracking Metal Structures under Rapid Thermal Loading. Volume 2. Theoretical Background

DTIC Science & Technology

1989-08-01

thermal pulse loadings. The work couples a Green’s function integration technique for transient thermal stresses with the well-known influence ... function approach for calculating stress intensity factors. A total of seven most commonly used crack models were investigated in this study. A computer

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

Calculation of the second term of the exact Green's function of the diffusion equation for diffusion-controlled chemical reactions

NASA Astrophysics Data System (ADS)

Plante, Ianik

2016-01-01

The exact Green's function of the diffusion equation (GFDE) is often considered to be the gold standard for the simulation of partially diffusion-controlled reactions. As the GFDE with angular dependency is quite complex, the radial GFDE is more often used. Indeed, the exact GFDE is expressed as a Legendre expansion, the coefficients of which are given in terms of an integral comprising Bessel functions. This integral does not seem to have been evaluated analytically in existing literature. While the integral can be evaluated numerically, the Bessel functions make the integral oscillate and convergence is difficult to obtain. Therefore it would be of great interest to evaluate the integral analytically. The first term was evaluated previously, and was found to be equal to the radial GFDE. In this work, the second term of this expansion was evaluated. As this work has shown that the first two terms of the Legendre polynomial expansion can be calculated analytically, it raises the question of the possibility that an analytical solution exists for the other terms.

The Dynamical Mean Field Study of Competition between Ferromagnetism and Disorder in Ferromagnetic Semiconductors

NASA Astrophysics Data System (ADS)

Aryanpour, Karan

2003-03-01

We employ the Dynamical Mean Field Approximation (DMFA) to study the Janko-Zarand model [1] for the combination of large spin-orbit coupling and spatial disorder effects in GaAs doped with Mn. In this model the electronic dispersion and the spin-orbit coupling are simultaneously diagonalized and therefore, the Hamiltonian for the pure system takes a surprisingly simple form. The price for this simplicity is that the quantization axis for the spin must be rotated along the direction of momentum. This chiral basis greatly complicates the form of the hole-impurity interaction at a single site i. In the DMFA, since all the crossing Feynman diagrams for the hole-impurity interaction vanish, the problem simplifies to the local diagrams for the holes scattering off of a single Mn impurity site only. The diagrammatics for the self-energy reduces to the local Green functions and potentials in the non-chiral basis in which they have very simple forms. We first calculate the initial green function G(k) in the chiral basis and then rotate G(k) back into the non chiral basis and coarse grain it over all the k momenta. The hole-impurity interaction is greatly simplified in the non-chiral basis and can be averaged over all the spin configurations and orientations of the Mn atoms on the lattice.The self energy may be extracted from the averaged Green function, and used to recalculate the initial cluster Green function, etc. completing the DMFA self-consistent loop. We intend to calculate the spin and charge transport coefficients, and spectra such as the AC susceptibility and the ARPES which may be directly compared with experiment. [1] Phys. Rev. Lett.89,047201/1-4 (2002)

A real-time moment-tensor inversion system (GRiD-MT-3D) using 3-D Green's functions

NASA Astrophysics Data System (ADS)

Nagao, A.; Furumura, T.; Tsuruoka, H.

2016-12-01

We developed a real-time moment-tensor inversion system using 3-D Green's functions (GRiD-MT-3D) by improving the current system (GRiD-MT; Tsuruoka et al., 2009), which uses 1-D Green's functions for longer periods than 20 s. Our moment-tensor inversion is applied to the real-time monitoring of earthquakes occurring beneath Kanto basin area. The basin, which is constituted of thick sediment layers, lies on the complex subduction of the Philippine-Sea Plate and the Pacific Plate that can significantly affect the seismic wave propagation. We compute 3-D Green's functions using finite-difference-method (FDM) simulations considering a 3-D velocity model, which is based on the Japan Integrated Velocity Structure Model (Koketsu et al., 2012), that includes crust, mantle, and subducting plates. The 3-D FDM simulations are computed over a volume of 468 km by 432 km by 120 km in the EW, NS, and depth directions, respectively, that is discretized into 0.25 km grids. Considering that the minimum S wave velocity of the sedimentary layer is 0.5 km/s, simulations can compute seismograms up to 0.5 Hz. We calculate Green's functions between 24,700 sources, which are distributed every 0.1° in the horizontal direction and every 9 km in depth direction, and 13 F-net stations. To compute this large number of Green's functions, we used the EIC parallel computer of ERI. The reciprocity theory, which switches the source and station positions, is used to reduce total computation costs. It took 156 hours to compute all the Green's functions. Results show that at long-periods (T>15 s), only small differences are observed between the 3-D and 1-D Green's functions as indicated by high correlation coefficients of 0.9 between the waveforms. However, at shorter periods (T<10 s), the differences become larger and the correlation coefficients drop to 0.5. The effect of the 3-D heterogeneous structure especially affects the Green's functions for the ray paths that across complex geological structures, such as the sedimentary basin or the subducting plates. After incorporation of the 3-D Green's functions in the GRiD-MT-3D system, we compare the results to the former GRiD-MT system to demonstrate the effectiveness of the new system in terms of variance reduction and accuracy of the moment-tensor estimation for much smaller events than the current one.

Enhancement of Raman scattering in dielectric nanostructures with electric and magnetic Mie resonances

NASA Astrophysics Data System (ADS)

Frizyuk, Kristina; Hasan, Mehedi; Krasnok, Alex; Alú, Andrea; Petrov, Mihail

2018-02-01

Resonantly enhanced Raman scattering in dielectric nanostructures has been recently proven to be an efficient tool for nanothermometry and for the experimental determination of their mode composition. In this paper we develop a rigorous analytical theory based on the Green's function approach to calculate the Raman emission from crystalline high-index dielectric nanoparticles. As an example, we consider silicon nanoparticles which have a strong Raman response due to active optical phonon modes. We relate enhancement of Raman signal emission to the Purcell effect due to the excitation of Mie modes inside the nanoparticles. We also employ our numerical approach to calculate inelastic Raman emission in more sophisticated geometries, which do not allow a straightforward analytical form of the Green's function. The Raman response from a silicon nanodisk has been analyzed with the proposed method, and the contribution of various Mie modes has been revealed.

Passive detection and localization of fatigue cracking in aluminum plates using Green's function reconstruction from ambient noise.

PubMed

Yang, Yang; Xiao, Li; Qu, Wenzhong; Lu, Ye

2017-11-01

Recent theoretical and experimental studies have demonstrated that a local Green's function can be retrieved from the cross-correlation of ambient noise field. This technique can be used to detect fatigue cracking in metallic structures, owing to the fact that the presence of crack can lead to a change in Green's function. This paper presents a method of structural fatigue cracking characterization method by measuring Green's function reconstruction from noise excitation and verifies the feasibility of crack detection in poor noise source distribution. Fatigue cracks usually generate nonlinear effects, in which different wave amplitudes and frequency compositions can cause different nonlinear responses. This study also undertakes analysis of the capacity of the proposed approach to identify fatigue cracking under different noise amplitudes and frequency ranges. Experimental investigations of an aluminum plate are conducted to assess the cross-correlations of received noise between sensor pairs and finally to detect the introduced fatigue crack. A damage index is proposed according to the variation between cross-correlations obtained from the pristine crack closed state and the crack opening-closure state when sufficient noise amplitude is used to generate nonlinearity. A probability distribution map of damage is calculated based on damage indices. The fatigue crack introduced in the aluminum plate is successfully identified and oriented, verifying that a fatigue crack can be detected by reconstructing Green's functions from an imperfect diffuse field in which ambient noise sources exist locally. Copyright © 2017 Elsevier B.V. All rights reserved.

The Prediction of Jet Noise Ground Effects Using an Acoustic Analogy and a Tailored Green's Function

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2013-01-01

An assessment of an acoustic analogy for the mixing noise component of jet noise in the presence of an infinite surface is presented. The reflection of jet noise by the ground changes the distribution of acoustic energy and is characterized by constructive and destructive interference patterns. The equivalent sources are modeled based on the two-point cross- correlation of the turbulent velocity fluctuations and a steady Reynolds-Averaged Navier-Stokes (RANS) solution. Propagation effects, due to reflection by the surface and refaction by the jet shear layer, are taken into account by calculating the vector Green's function of the linearized Euler equations (LEE). The vector Green's function of the LEE is written in relation to Lilley's equation; that is, approximated with matched asymptotic solutions and the Green's function of the convective Helmholtz equation. The Green's function of the convective Helmholtz equation for an infinite flat plane with impedance is the Weyl-van der Pol equation. Predictions are compared with an unheated Mach 0.95 jet produced by a nozzle with an exit diameter of 0.3302 meters. Microphones are placed at various heights and distances from the nozzle exit in the peak jet noise direction above an acoustically hard and an asphalt surface. The predictions are shown to accurately capture jet noise ground effects that are characterized by constructive and destructive interference patterns in the mid- and far-field and capture overall trends in the near-field.

Electron transport in extended carbon-nanotube/metal contacts: Ab initio based Green function method

NASA Astrophysics Data System (ADS)

Fediai, Artem; Ryndyk, Dmitry A.; Cuniberti, Gianaurelio

2015-04-01

We have developed a new method that is able to predict the electrical properties of the source and drain contacts in realistic carbon nanotube field effect transistors (CNTFETs). It is based on large-scale ab initio calculations combined with a Green function approach. For the first time, both internal and external parts of a realistic CNT-metal contact are taken into account at the ab initio level. We have developed the procedure allowing direct calculation of the self-energy for an extended contact. Within the method, it is possible to calculate the transmission coefficient through a contact of both finite and infinite length; the local density of states can be determined in both free and embedded CNT segments. We found perfect agreement with the experimental data for Pd and Al contacts. We have explained why CNTFETs with Pd electrodes are p -type FETs with ohmic contacts, which can carry current close to the ballistic limit (provided contact length is large enough), whereas in CNT-Al contacts transmission is suppressed to a significant extent, especially for holes.

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.

Transport Coefficients from Large Deviation Functions

NASA Astrophysics Data System (ADS)

Gao, Chloe; Limmer, David

2017-10-01

We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which is a scaled cumulant generating function analogous to the free energy. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green-Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity.

Root finding in the complex plane for seismo-acoustic propagation scenarios with Green's function solutions.

PubMed

McCollom, Brittany A; Collis, Jon M

2014-09-01

A normal mode solution to the ocean acoustic problem of the Pekeris waveguide with an elastic bottom using a Green's function formulation for a compressional wave point source is considered. Analytic solutions to these types of waveguide propagation problems are strongly dependent on the eigenvalues of the problem; these eigenvalues represent horizontal wavenumbers, corresponding to propagating modes of energy. The eigenvalues arise as singularities in the inverse Hankel transform integral and are specified by roots to a characteristic equation. These roots manifest themselves as poles in the inverse transform integral and can be both subtle and difficult to determine. Following methods previously developed [S. Ivansson et al., J. Sound Vib. 161 (1993)], a root finding routine has been implemented using the argument principle. Using the roots to the characteristic equation in the Green's function formulation, full-field solutions are calculated for scenarios where an acoustic source lies in either the water column or elastic half space. Solutions are benchmarked against laboratory data and existing numerical solutions.

Atomic mean-square displacement of a solid: A Green's-function approach

NASA Astrophysics Data System (ADS)

Shukla, R. C.; Hübschle, Hermann

1989-07-01

We have presented a Green's-function method of calculating the atomic mean-square displacement (MSD) of a solid. The method effectively sums a class of all anharmonic contributions to the MSD. From the point of view of perturbation theory (PT) our expression for MSD includes the lowest-order (λ2) PT contributions (cubic and quartic) with correct numerical coefficients. The numerical results obtained by this method in the high-temperature limit for a fcc nearest-neighbor Lennard-Jones-solid model are in excellent agreement with the Monte Carlo (MC) method for the same model over the entire temperature range of the solid. Highly accurate results for the order-λ2 PT contributions to MSD are obtained by eliminating the uncertainty in the convergence of the cubic contributions in the earlier work of Heiser, Shukla, and Cowly and they are now in much better agreement with the MC results but still inferior to the Green's-function method at the highest temperature.

Electromagnetic response of C 12 : A first-principles calculation

DOE PAGES

Lovato, A.; Gandolfi, S.; Carlson, J.; ...

2016-08-15

Here, the longitudinal and transverse electromagnetic response functions ofmore » $$^{12}$$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $$J^\\pi\\,$$=$$\\, 2^+$$, $0^+$ (Hoyle), and $4^+$ states in $$^{12}$$C are accounted for explicitly in evaluating the total inelastic strength.« less

Generalized time-dependent Schrödinger equation in two dimensions under constraints

NASA Astrophysics Data System (ADS)

Sandev, Trifce; Petreska, Irina; Lenzi, Ervin K.

2018-01-01

We investigate a generalized two-dimensional time-dependent Schrödinger equation on a comb with a memory kernel. A Dirac delta term is introduced in the Schrödinger equation so that the quantum motion along the x-direction is constrained at y = 0. The wave function is analyzed by using Green's function approach for several forms of the memory kernel, which are of particular interest. Closed form solutions for the cases of Dirac delta and power-law memory kernels in terms of Fox H-function, as well as for a distributed order memory kernel, are obtained. Further, a nonlocal term is also introduced and investigated analytically. It is shown that the solution for such a case can be represented in terms of infinite series in Fox H-functions. Green's functions for each of the considered cases are analyzed and plotted for the most representative ones. Anomalous diffusion signatures are evident from the presence of the power-law tails. The normalized Green's functions obtained in this work are of broader interest, as they are an important ingredient for further calculations and analyses of some interesting effects in the transport properties in low-dimensional heterogeneous media.

Shear flow simulations of biaxial nematic liquid crystals

NASA Astrophysics Data System (ADS)

Sarman, Sten

1997-08-01

We have calculated the viscosities of a biaxial nematic liquid crystal phase of a variant of the Gay-Berne fluid [J. G. Gay and B. J. Berne, J. Chem. Phys. 74, 3316 (1981)] by performing molecular dynamics simulations. The equations of motion have been augmented by a director constraint torque that fixes the orientation of the directors. This makes it possible to fix them at different angles relative to the stream lines in shear flow simulations. In equilibrium simulations the constraints generate a new ensemble. One finds that the Green-Kubo relations for the viscosities become linear combinations of time correlation function integrals in this ensemble whereas they are complicated rational functions in the conventional canonical ensemble. We have evaluated these Green-Kubo relations for all the shear viscosities and all the twist viscosities. We have also calculated the alignment angles, which are functions of the viscosity coefficients. We find that there are three real alignment angles but a linear stability analysis shows that only one of them corresponds to a stable director orientation. The Green-Kubo results have been cross checked by nonequilibrium shear flow simulations. The results from the different methods agree very well. Finally, we have evaluated the Miesowicz viscosities [D. Baalss, Z. Naturforsch. Teil A 45, 7 (1990)]. They vary by more than 2 orders of magnitude. The viscosity is consequently highly orientation dependent.

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

NASA Astrophysics Data System (ADS)

Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

2017-09-01

A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

Ionization energies and electron affinities from a random-phase-approximation many-body Green's-function method including exchange interactions

NASA Astrophysics Data System (ADS)

Heßelmann, Andreas

2017-06-01

A many-body Green's-function method employing an infinite order summation of ring and exchange-ring contributions to the self-energy is presented. The individual correlation and relaxation contributions to the quasiparticle energies are calculated using an iterative scheme which utilizes density fitting of the particle-hole, particle-particle and hole-hole densities. It is shown that the ionization energies and electron affinities of this approach agree better with highly accurate coupled-cluster singles and doubles with perturbative triples energy difference results than those obtained with second-order Green's-function approaches. An analysis of the correlation and relaxation terms of the self-energy for the direct- and exchange-random-phase-approximation (RPA) Green's-function methods shows that the inclusion of exchange interactions leads to a reduction of the two contributions in magnitude. These differences, however, strongly cancel each other when summing the individual terms to the quasiparticle energies. Due to this, the direct- and exchange-RPA methods perform similarly for the description of ionization energies (IPs) and electron affinities (EAs). The coupled-cluster reference IPs and EAs, if corrected to the adiabatic energy differences between the neutral and charged molecules, were shown to be in very good agreement with experimental measurements.

Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations

NASA Astrophysics Data System (ADS)

Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P.; Charles, James; Miao, Kai; Kubis, Tillmann; Fisher, Timothy S.

2017-02-01

Heat transfer across metal-semiconductor interfaces involves multiple fundamental transport mechanisms such as elastic and inelastic phonon scattering, and electron-phonon coupling within the metal and across the interface. The relative contributions of these different transport mechanisms to the interface conductance remains unclear in the current literature. In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi2-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used "mixing rules" to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi2-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with predictions that include all transport processes: elastic and inelastic phonon scattering, electron-phonon coupling in the metal, and electron-phonon coupling across the interface.

First-principles Theory of Inelastic Transport and Local Heating in Atomic Gold Wires

NASA Astrophysics Data System (ADS)

Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads; Jauho, Antti-Pekka

2007-04-01

We present theoretical calculations of the inelastic transport properties in atomic gold wires. Our method is based on a combination of density functional theory and non-equilibrium Green's functions. The vibrational spectra for extensive series of wire geometries have been calculated using SIESTA, and the corresponding effects in the conductance are analyzed. In particular, we focus on the heating of the active vibrational modes. By a detailed comparison with experiments we are able to estimate an order of magnitude for the external damping of the active vibrations.

Stereoselective green synthesis and molecular structures of highly functionalized spirooxindole-pyrrolidine hybrids - A combined experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Kumar, Raju Suresh; Almansour, Abdulrahman I.; Arumugam, Natarajan; Soliman, Saied M.; Kumar, Raju Ranjith; Altaf, Mohammad; Ghabbour, Hazem A.; Krishnamoorthy, Bellie Sundaram

2018-01-01

Highly functionalized spirooxindole-pyrrolidine hybrids have been synthesized stereoselectively through a [3 + 2] cycloaddition strategy in an ionic liquid, 1-butyl-3-methylimidazolium bromide ([bmim]Br). The structure of these spiro heterocyclic hybrids was elucidated using one and two dimensional NMR spectroscopy, single crystal X-ray crystallographic studies and Density Functional Theory (DFT) calculations. The calculated geometric parameters are in good agreement with the experimental data obtained from the X-ray structures. The Natural Bond Orbital (NBO) calculations on these molecules confirm the electron rich carbonyl oxygen and electron deficient NH groups. The 1H and 13C NMR chemical shifts calculated using GIAO method are in good agreement with the experimental data. The DFT computed polarizability values also suggest the possible NLO activity of these molecules.

AB INITIO calculation of the electromigration wind valence of interstitial hydrogen in f.c.c metals

NASA Astrophysics Data System (ADS)

van Ek, J.; Lodder, A.

1990-02-01

Calculated electromigration wind valences, obtained within a KKR-Green function description, are presented. It is shown that the electromigration wind valence of hydrogen along different migration paths in Cu, Ag and Pd can be calculated including charge transfer effects in the impurity cluster. A nice procedure for retrieving the scalar character of the wind valence in an f.c.c metal introduces an explanation for the isotope effect in the wind valence.

Radiative transfer in multilayered random medium with laminar structure - Green's function approach

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.

1986-01-01

For a multilayered random medium with a laminar structure a Green's function approach is introduced to obtain the emitted intensity due to an arbitrary point source. It is then shown that the approach is applicable to both active and passive remote sensing. In active remote sensing, the computed radar backscattering cross section for the multilayered medium includes the effects of both volume multiple scattering and surface multiple scattering at the layer boundaries. In passive remote sensing, the brightness temperature is obtained for arbitrary temperature profiles in the layers. As an illustration the brightness temperature and reflectivity are calculated for a bounded layer and compared with results in the literature.

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

Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I.

The main characteristics of the quantum confined Stark effect (QCSE) are studied theoretically in quantum wells of Gaussian profile. The semi-empirical tight-binding model and the Green function formalism are applied in the numerical calculations. A comparison of the QCSE in quantum wells with different kinds of confining potential is presented.

A model study of tunneling conductance spectra of ferromagnetically ordered manganites

NASA Astrophysics Data System (ADS)

Panda, Saswati; Kar, J. K.; Rout, G. C.

2018-02-01

We report here the interplay of ferromagnetism (FM) and charge density wave (CDW) in manganese oxide systems through the study of tunneling conductance spectra. The model Hamiltonian consists of strong Heisenberg coupling in core t2g band electrons within mean-field approximation giving rise to ferromagnetism. Ferromagnetism is induced in the itinerant eg electrons due to Kubo-Ohata type double exchange (DE) interaction among the t2g and eg electrons. The charge ordering (CO) present in the eg band giving rise to CDW interaction is considered as the extra-mechanism to explain the colossal magnetoresistance (CMR) property of manganites. The magnetic and CDW order parameters are calculated using Zubarev's Green's function technique and solved self-consistently and numerically. The eg electron density of states (DOS) calculated from the imaginary part of the Green's function explains the experimentally observed tunneling conductance spectra. The DOS graph exhibits a parabolic gap near the Fermi energy as observed in tunneling conductance spectra experiments.

Cumulant Green's function calculations of plasmon satellites in bulk sodium: Influence of screening and the crystal environment

NASA Astrophysics Data System (ADS)

Zhou, Jianqiang Sky; Gatti, Matteo; Kas, J. J.; Rehr, J. J.; Reining, Lucia

2018-01-01

We present ab initio calculations of the photoemission spectra of bulk sodium using different flavors of the cumulant expansion approximation for the Green's function. In particular, we study the dispersion and intensity of the plasmon satellites. We show that the satellite spectrum is much more sensitive to many details than the quasiparticle spectrum, which suggests that the experimental investigation of satellites could yield additional information beyond the usual studies of the band structure. In particular, a comparison to the homogeneous electron gas shows that the satellites are influenced by the crystal environment, although the crystal potential in sodium is weak. Moreover, the temperature dependence of the lattice constant is reflected in the position of the satellites. Details of the screening also play an important role; in particular, the contribution of transitions from 2 s and 2 p semicore levels influences the satellites, but not the quasiparticle. Moreover, inclusion of contributions to the screening beyond the random-phase approximation has an effect on the satellites. Finally, we elucidate the importance of the coupling of electrons and holes by comparing the results of the time-ordered and the retarded cumulant expansion approximations. Again, we find small but noticeable differences. Since all the small effects add up, our most advanced calculation yields a satellite position which is improved with respect to previous calculations by almost 1 eV. This stresses the fact that the calculation of satellites is much more delicate than the calculation of a quasiparticle band structure.

Green Power Equivalency Calculator - Calculations and References

EPA Pesticide Factsheets

Green power products eligible to be certified by an independent third party against national standards. As a matter of best practice and consumer protection, EPA strongly encourages organizations to purchase these types of certified green power products.

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

Lee, Hyewon; Cheong, S.W.; Kim, Bog G., E-mail: boggikim@pusan.ac.kr

We have studied the properties of SnO{sub 6} octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO{sub 6} containing perovskites. We also have expended the hybrid density functional calculation to the ASnO{sub 3}/A'SnO{sub 3} system with different cation orderings. We propose an empirical relationshipmore » between the tolerance factor and the band gap of SnO{sub 6} containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO{sub 3} for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO{sub 6} octahedrons are plotted as polyhedron. (b) Band gap of ASnO{sub 3} as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO{sub 3}/A'SnO{sub 3} superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO{sub 3}, [001] ordered superlattices, and [111] ordered superlattices of ASnO{sub 3}/A'SnO{sub 3} as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO{sub 3} and ASnO{sub 3}/A'SnO{sub 3}. • The band gap of ASnO{sub 3} using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap.« less

Reexamination of relaxation of spins due to a magnetic field gradient: Identity of the Redfield and Torrey theories

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

Golub, R.; Rohm, Ryan M.; Swank, C. M.

2011-02-15

There is an extensive literature on magnetic-gradient-induced spin relaxation. Cates, Schaefer, and Happer, in a seminal publication, have solved the problem in the regime where diffusion theory (the Torrey equation) is applicable using an expansion of the density matrix in diffusion equation eigenfunctions and angular momentum tensors. McGregor has solved the problem in the same regime using a slightly more general formulation using the Redfield theory formulated in terms of the autocorrelation function of the fluctuating field seen by the spins and calculating the correlation functions using the diffusion-theory Green's function. The results of both calculations were shown to agreemore » for a special case. In the present work, we show that the eigenfunction expansion of the Torrey equation yields the expansion of the Green's function for the diffusion equation, thus showing the identity of this approach with that of the Redfield theory. The general solution can also be obtained directly from the Torrey equation for the density matrix. Thus, the physical content of the Redfield and Torrey approaches are identical. We then introduce a more general expression for the position autocorrelation function of particles moving in a closed cell, extending the range of applicability of the theory.« less

Computational modeling of properties

NASA Technical Reports Server (NTRS)

Franz, Judy R.

1994-01-01

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wise-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid II-VI semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Computational modeling of properties

NASA Technical Reports Server (NTRS)

Franz, Judy R.

1994-01-01

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wide-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid 2-6 semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Theoretical verification of experimentally obtained conformation-dependent electronic conductance in a biphenyl molecule

NASA Astrophysics Data System (ADS)

Maiti, Santanu K.

2014-07-01

The experimentally obtained (Venkataraman et al. [1]) cosine squared relation of electronic conductance in a biphenyl molecule is verified theoretically within a tight-binding framework. Using Green's function formalism we numerically calculate two-terminal conductance as a function of relative twist angle among the molecular rings and find that the results are in good agreement with the experimental observation.

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

DOE PAGES

Rai, Prashant; Sargsyan, Khachik; Najm, Habib; ...

2017-03-07

Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrationalmore » zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.« less

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

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

Rai, Prashant; Sargsyan, Khachik; Najm, Habib

Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrationalmore » zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.« less

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

Lovato, A.; Gandolfi, S.; Carlson, J.

Here, the longitudinal and transverse electromagnetic response functions ofmore » $$^{12}$$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $$J^\\pi\\,$$=$$\\, 2^+$$, $0^+$ (Hoyle), and $4^+$ states in $$^{12}$$C are accounted for explicitly in evaluating the total inelastic strength.« less

Inversion of chalcogen defect levels in silicon - An MNDO study. [modified neglect of diatomic overlap

NASA Technical Reports Server (NTRS)

Singh, R. K.; Sahu, S. N.; Singh, V. A.; Corbett, J. W.

1985-01-01

MNDO (modified neglect of diatomic overlap) calculations have been carried out for substitutional oxygen and sulfur impurities in silicon. The calculations of the gap levels reveal a reversal of trend with atomic ionization energies in agreement with self-consistent Green function results, and analysis of the MNDO charge distribution supports the view that the electronegativity difference between oxygen and sulfur gives rise to this shallower energy level.

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

Rapid computation of photoacoustic fields from normal and pathological red blood cells using a Green's function method

NASA Astrophysics Data System (ADS)

Saha, Ratan K.; Fadhel, Muhannad N.; Lawrence, Aamna; Karmakar, Subhajit; Adhikari, Arunabha; Kolios, Michael C.

2017-03-01

Photoacoustic (PA) field calculations using a Green's function approach is presented. The method has been applied to predict PA spectra generated by normal (discocyte) and pathological (stomatocyte) red blood cells (RBCs). The contours of normal and pathological RBCs were generated by employing a popular parametric model and accordingly, fitted with the Legendre polynomial expansions for surface parametrization. The first frequency minimum of theoretical PA spectrum approximately appears at 607 MHz for a discocyte and 410 MHz for a stomatocyte when computed from the direction of symmetry axis. The same feature occurs nearly at 247 and 331 MHz, respectively, for those particles when measured along the perpendicular direction. The average experimental spectrum for normal RBCs is found to be flat over a bandwidth of 150-500 MHz when measured along the direction of symmetry axis. For spherical RBCs, both the theoretical and experimental spectra demonstrate negative slope over a bandwidth of 250-500 MHz. Using the Green's function method discussed, it may be possible to rapidly characterize cellular morphology from single-particle PA spectra.

Accurate analytical modeling of junctionless DG-MOSFET by green's function approach

NASA Astrophysics Data System (ADS)

Nandi, Ashutosh; Pandey, Nilesh

2017-11-01

An accurate analytical model of Junctionless double gate MOSFET (JL-DG-MOSFET) in the subthreshold regime of operation is developed in this work using green's function approach. The approach considers 2-D mixed boundary conditions and multi-zone techniques to provide an exact analytical solution to 2-D Poisson's equation. The Fourier coefficients are calculated correctly to derive the potential equations that are further used to model the channel current and subthreshold slope of the device. The threshold voltage roll-off is computed from parallel shifts of Ids-Vgs curves between the long channel and short-channel devices. It is observed that the green's function approach of solving 2-D Poisson's equation in both oxide and silicon region can accurately predict channel potential, subthreshold current (Isub), threshold voltage (Vt) roll-off and subthreshold slope (SS) of both long & short channel devices designed with different doping concentrations and higher as well as lower tsi/tox ratio. All the analytical model results are verified through comparisons with TCAD Sentaurus simulation results. It is observed that the model matches quite well with TCAD device simulations.

The calculation of the viscosity from the autocorrelation function using molecular and atomic stress tensors

NASA Astrophysics Data System (ADS)

Cui, S. T.

The stress-stress correlation function and the viscosity of a united-atom model of liquid decane are studied by equilibrium molecular dynamics simulation using two different formalisms for the stress tensor: the atomic and the molecular formalisms. The atomic and molecular correlation functions show dramatic difference in short-time behaviour. The integrals of the two correlation functions, however, become identical after a short transient period whichis significantly shorter than the rotational relaxation time of the molecule. Both reach the same plateau value in a time period corresponding to this relaxation time. These results provide a convenient guide for the choice of the upper integral time limit in calculating the viscosity by the Green-Kubo formula.

Tartarus: A relativistic Green's function quantum average atom code

DOE PAGES

Gill, Nathanael Matthew; Starrett, Charles Edward

2017-06-28

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Tartarus: A relativistic Green's function quantum average atom code

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

Gill, Nathanael Matthew; Starrett, Charles Edward

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Urban green valuation integrating biophysical and qualitative aspects.

PubMed

Lang, Stefan

2018-01-01

Urban green mapping has become an operational task in city planning, urban land management, and quality of life assessments. As a multi-dimensional, integrative concept, urban green comprising several ecological, socio-economic, and policy-related aspects. In this paper, the author advances the representation of urban green by deriving scale-adapted, policy-relevant units. These so-called geons represent areas of uniform green valuation under certain size and homogeneity constraints in a spatially explicit representation. The study accompanies a regular monitoring scheme carried out by the urban municipality of the city of Salzburg, Austria, using optical satellite data. It was conducted in two stages, namely SBG_QB (10.2 km², QuickBird data from 2005) and SBG_WV (140 km², WorldView-2 data from 2010), within the functional urban area of Salzburg. The geon delineation was validated by several quantitative measures and spatial analysis techniques, as well as ground documentation, including panorama photographs and visual interpretation. The spatial association pattern was assessed by calculating Global Moran's I with incremental search distances. The final geonscape, consisting of 1083 units with an average size of 13.5 ha, was analyzed by spatial metrics. Finally, categories were derived for different types of functional geons. Future research paths and improvements to the described strategy are outlined.

New Computational Approach to Electron Transport in Irregular Graphene Nanostructures

NASA Astrophysics Data System (ADS)

Mason, Douglas; Heller, Eric; Prendergast, David; Neaton, Jeffrey

2009-03-01

For novel graphene devices of nanoscale-to-macroscopic scale, many aspects of their transport properties are not easily understood due to difficulties in fabricating devices with regular edges. Here we develop a framework to efficiently calculate and potentially screen electronic transport properties of arbitrary nanoscale graphene device structures. A generalization of the established recursive Green's function method is presented, providing access to arbitrary device and lead geometries with substantial computer-time savings. Using single-orbital nearest-neighbor tight-binding models and the Green's function-Landauer scattering formalism, we will explore the transmission function of irregular two-dimensional graphene-based nanostructures with arbitrary lead orientation. Prepared by LBNL under contract DE-AC02-05CH11231 and supported by the U.S. Dept. of Energy Computer Science Graduate Fellowship under grant DE-FG02-97ER25308.

Green's function enriched Poisson solver for electrostatics in many-particle systems

NASA Astrophysics Data System (ADS)

Sutmann, Godehard

2016-06-01

A highly accurate method is presented for the construction of the charge density for the solution of the Poisson equation in particle simulations. The method is based on an operator adjusted source term which can be shown to produce exact results up to numerical precision in the case of a large support of the charge distribution, therefore compensating the discretization error of finite difference schemes. This is achieved by balancing an exact representation of the known Green's function of regularized electrostatic problem with a discretized representation of the Laplace operator. It is shown that the exact calculation of the potential is possible independent of the order of the finite difference scheme but the computational efficiency for higher order methods is found to be superior due to a faster convergence to the exact result as a function of the charge support.

Systematic errors in transport calculations of shear viscosity using the Green-Kubo formalism

NASA Astrophysics Data System (ADS)

Rose, J. B.; Torres-Rincon, J. M.; Oliinychenko, D.; Schäfer, A.; Petersen, H.

2018-05-01

The purpose of this study is to provide a reproducible framework in the use of the Green-Kubo formalism to extract transport coefficients. More specifically, in the case of shear viscosity, we investigate the limitations and technical details of fitting the auto-correlation function to a decaying exponential. This fitting procedure is found to be applicable for systems interacting both through constant and energy-dependent cross-sections, although this is only true for sufficiently dilute systems in the latter case. We find that the optimal fit technique consists in simultaneously fixing the intercept of the correlation function and use a fitting interval constrained by the relative error on the correlation function. The formalism is then applied to the full hadron gas, for which we obtain the shear viscosity to entropy ratio.

Low rank approximation method for efficient Green's function calculation of dissipative quantum transport

NASA Astrophysics Data System (ADS)

Zeng, Lang; He, Yu; Povolotskyi, Michael; Liu, XiaoYan; Klimeck, Gerhard; Kubis, Tillmann

2013-06-01

In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied to inelastic transport in various semiconductor nanodevices. Detailed benchmarks with exact NEGF solutions show (1) a very good agreement between approximated and exact NEGF results, (2) a significant reduction of the required memory, and (3) a large reduction of the computational time (a factor of speed up as high as 150 times is observed). A non-recursive solution of the inelastic NEGF transport equations of a 1000 nm long resistor on standard hardware illustrates nicely the capability of this new method.

Numerical integration for ab initio many-electron self energy calculations within the GW approximation

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

Liu, Fang, E-mail: fliu@lsec.cc.ac.cn; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in Green's function first, replaces the numerator of the integrand with a piecewise polynomial approximation, and performs principal value integration on subintervals analytically. We give the error bound of our numerical integration scheme and show by numerical examples that it is more reliable and accurate than the standard quadrature rules such as the composite trapezoidal rule. We also discuss the benefit ofmore » using different self energy expressions to perform the numerical convolution at different frequencies.« less

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

NASA Astrophysics Data System (ADS)

Tewary, Vinod K.; Fortunko, Christopher M.

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

Raman spectra and DFT calculations for botryococcene and methylsqualene hydrocarbons from the B race of the green microalga Botryococcus braunii

NASA Astrophysics Data System (ADS)

Tatli, Mehmet; Chun, Hye Jin; Camp, Charles H.; Li, Jingting; Cicerone, Marcus T.; Shih, Wei-Chuan; Laane, Jaan; Devarenne, Timothy P.

2017-11-01

Botryococcus braunii, a green colonial microalga, is a prodigious producer of liquid hydrocarbon oils that can be used as renewable feedstocks for producing combustion engine fuels. The B race of B. braunii mainly produces the triterpene hydrocarbons known as botryococcenes, which have over twenty known structures. Minor hydrocarbons in the B race include the triterpene methylsqualenes. Here we report an examination of the molecular structure for ten botryococcenes and five methylsqualenes using Raman spectroscopy and density functional theory (DFT) calculations in an effort to distinguish between these structurally similar molecules by spectroscopic approaches. The DFT calculations show that these molecules have between 243 and 271 vibrational frequencies. A comparison of the experimental Raman spectroscopy and DFT calculations indicates several spectral regions such as those for ν(Cdbnd C) stretching, CH2/CH3 bending, and ring bending can be used to distinguish between these molecules. In an extension of this analysis, a broadband coherent anti-Stokes Raman spectroscopy (BCARS) analysis was used to clearly distinguish between several botryococcenes isomers.

Continuous-time quantum Monte Carlo calculation of multiorbital vertex asymptotics

NASA Astrophysics Data System (ADS)

Kaufmann, Josef; Gunacker, Patrik; Held, Karsten

2017-07-01

We derive the equations for calculating the high-frequency asymptotics of the local two-particle vertex function for a multiorbital impurity model. These relate the asymptotics for a general local interaction to equal-time two-particle Green's functions, which we sample using continuous-time quantum Monte Carlo simulations with a worm algorithm. As specific examples we study the single-orbital Hubbard model and the three t2 g orbitals of SrVO3 within dynamical mean-field theory (DMFT). We demonstrate how the knowledge of the high-frequency asymptotics reduces the statistical uncertainties of the vertex and further eliminates finite-box-size effects. The proposed method benefits the calculation of nonlocal susceptibilities in DMFT and diagrammatic extensions of DMFT.

Method to manage integration error in the Green-Kubo method.

PubMed

Oliveira, Laura de Sousa; Greaney, P Alex

2017-02-01

The Green-Kubo method is a commonly used approach for predicting transport properties in a system from equilibrium molecular dynamics simulations. The approach is founded on the fluctuation dissipation theorem and relates the property of interest to the lifetime of fluctuations in its thermodynamic driving potential. For heat transport, the lattice thermal conductivity is related to the integral of the autocorrelation of the instantaneous heat flux. A principal source of error in these calculations is that the autocorrelation function requires a long averaging time to reduce remnant noise. Integrating the noise in the tail of the autocorrelation function becomes conflated with physically important slow relaxation processes. In this paper we present a method to quantify the uncertainty on transport properties computed using the Green-Kubo formulation based on recognizing that the integrated noise is a random walk, with a growing envelope of uncertainty. By characterizing the noise we can choose integration conditions to best trade off systematic truncation error with unbiased integration noise, to minimize uncertainty for a given allocation of computational resources.

Method to manage integration error in the Green-Kubo method

NASA Astrophysics Data System (ADS)

Oliveira, Laura de Sousa; Greaney, P. Alex

2017-02-01

The Green-Kubo method is a commonly used approach for predicting transport properties in a system from equilibrium molecular dynamics simulations. The approach is founded on the fluctuation dissipation theorem and relates the property of interest to the lifetime of fluctuations in its thermodynamic driving potential. For heat transport, the lattice thermal conductivity is related to the integral of the autocorrelation of the instantaneous heat flux. A principal source of error in these calculations is that the autocorrelation function requires a long averaging time to reduce remnant noise. Integrating the noise in the tail of the autocorrelation function becomes conflated with physically important slow relaxation processes. In this paper we present a method to quantify the uncertainty on transport properties computed using the Green-Kubo formulation based on recognizing that the integrated noise is a random walk, with a growing envelope of uncertainty. By characterizing the noise we can choose integration conditions to best trade off systematic truncation error with unbiased integration noise, to minimize uncertainty for a given allocation of computational resources.

Location of the Green Canyon (Offshore Southern Louisiana) Seismic Event of February 10, 2006

USGS Publications Warehouse

Dewey, James W.; Dellinger, Joseph A.

2008-01-01

We calculated an epicenter for the Offshore Southern Louisiana seismic event of February 10, 2006 (the 'Green Canyon event') that was adopted as the preferred epicenter for the event by the USGS/NEIC. The event is held at a focal depth of 5 km; the focal depth could not be reliably calculated but was most likely between 1 km and 15 km beneath sea level. The epicenter was calculated with a radially symmetric global Earth model similar to that routinely used at the USGS/NEIC for all earthquakes worldwide. The location was calculated using P-waves recorded by seismographic stations from which the USGS/NEIC routinely obtains seismological data, plus data from two seismic exploration arrays, the Atlantis ocean-bottom node array, operated by BP in partnership with BHP Billiton Limited, and the CGG Green Canyon phase VIII multi-client towed-streamer survey. The preferred epicenter is approximately 26 km north of an epicenter earlier published by the USGS/NEIC, which was obtained without benefit of the seismic exploration arrays. We estimate that the preferred epicenter is accurate to within 15 km. We selected the preferred epicenter from a suite of trial calculations that attempted to fit arrival times of seismic energy associated with the Green Canyon event and that explored the effect of errors in the velocity model used to calculate the preferred epicenter. The various trials were helpful in confirming the approximate correctness of the preferred epicenter and in assessing the accuracy of the preferred epicenter, but none of the trial calculations, including that of the preferred epicenter, was able to reconcile arrival-time observations and assumed velocity model as well as is typical for the vast majority of earthquakes in and near the continental United States. We believe that remaining misfits between the preferred solution and the observations reflect errors in interpreted arrival times of emergent seismic phases that are due partly to a temporally extended source-time function and partly to failure of our travel-time model to account for the extremely complicated velocity structure of the sedimentary section in which the event occurred.

Computing the full spectrum of large sparse palindromic quadratic eigenvalue problems arising from surface Green's function calculations

NASA Astrophysics Data System (ADS)

Huang, Tsung-Ming; Lin, Wen-Wei; Tian, Heng; Chen, Guan-Hua

2018-03-01

Full spectrum of a large sparse ⊤-palindromic quadratic eigenvalue problem (⊤-PQEP) is considered arguably for the first time in this article. Such a problem is posed by calculation of surface Green's functions (SGFs) of mesoscopic transistors with a tremendous non-periodic cross-section. For this problem, general purpose eigensolvers are not efficient, nor is advisable to resort to the decimation method etc. to obtain the Wiener-Hopf factorization. After reviewing some rigorous understanding of SGF calculation from the perspective of ⊤-PQEP and nonlinear matrix equation, we present our new approach to this problem. In a nutshell, the unit disk where the spectrum of interest lies is broken down adaptively into pieces small enough that they each can be locally tackled by the generalized ⊤-skew-Hamiltonian implicitly restarted shift-and-invert Arnoldi (G⊤SHIRA) algorithm with suitable shifts and other parameters, and the eigenvalues missed by this divide-and-conquer strategy can be recovered thanks to the accurate estimation provided by our newly developed scheme. Notably the novel non-equivalence deflation is proposed to avoid as much as possible duplication of nearby known eigenvalues when a new shift of G⊤SHIRA is determined. We demonstrate our new approach by calculating the SGF of a realistic nanowire whose unit cell is described by a matrix of size 4000 × 4000 at the density functional tight binding level, corresponding to a 8 × 8nm2 cross-section. We believe that quantum transport simulation of realistic nano-devices in the mesoscopic regime will greatly benefit from this work.

A computationally efficient software application for calculating vibration from underground railways

NASA Astrophysics Data System (ADS)

Hussein, M. F. M.; Hunt, H. E. M.

2009-08-01

The PiP model is a software application with a user-friendly interface for calculating vibration from underground railways. This paper reports about the software with a focus on its latest version and the plans for future developments. The software calculates the Power Spectral Density of vibration due to a moving train on floating-slab track with track irregularity described by typical values of spectra for tracks with good, average and bad conditions. The latest version accounts for a tunnel embedded in a half space by employing a toolbox developed at K.U. Leuven which calculates Green's functions for a multi-layered half-space.

Interplay between snake and quantum edge states in a graphene Hall bar with a pn-junction

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

Milovanović, S. P., E-mail: slavisa.milovanovic@uantwerpen.be; Peeters, F. M., E-mail: francois.peeters@uantwerpen.be; Ramezani Masir, M., E-mail: mrmphys@gmail.com

2014-09-22

The magneto- and Hall resistance of a locally gated cross shaped graphene Hall bar is calculated. The edge of the top gate is placed diagonally across the center of the Hall cross. Four-probe resistance is calculated using the Landauer-Büttiker formalism, while the transmission coefficients are obtained using the non-equilibrium Green's function approach. The interplay between transport due to edge channels and snake states is investigated. When two edge channels are occupied, we predict oscillations in the Hall and the bend resistance as function of the magnetic field, which are a consequence of quantum interference between the occupied snake states.

Turbulent Chemically Reacting Flows According to a Kinetic Theory. Ph.D. Thesis; [statistical analysis/gas flow

NASA Technical Reports Server (NTRS)

Hong, Z. C.

1975-01-01

A review of various methods of calculating turbulent chemically reacting flow such as the Green Function, Navier-Stokes equation, and others is presented. Nonequilibrium degrees of freedom were employed to study the mixing behavior of a multiscale turbulence field. Classical and modern theories are discussed.

Hydrodynamic correlation functions of hard-sphere fluids at short times

NASA Astrophysics Data System (ADS)

Leegwater, Jan A.; van Beijeren, Henk

1989-11-01

The short-time behavior of the coherent intermediate scattering function for a fluid of hard-sphere particles is calculated exactly through order t 4, and the other hydrodynamic correlation functions are calculated exactly through order t 2. It is shown that for all of the correlation functions considered the Enskog theory gives a fair approximation. Also, the initial time behavior of various Green-Kubo integrands is studied. For the shear-viscosity integrand it is found that at density nσ3=0.837 the prediction of the Enskog theory is 32% too low. The initial value of the bulk viscosity integrand is nonzero, in contrast to the Enskog result. The initial value of the thermal conductivity integrand at high densities is predicted well by Enskog theory.

Earthquake source tensor inversion with the gCAP method and 3D Green's functions

NASA Astrophysics Data System (ADS)

Zheng, J.; Ben-Zion, Y.; Zhu, L.; Ross, Z.

2013-12-01

We develop and apply a method to invert earthquake seismograms for source properties using a general tensor representation and 3D Green's functions. The method employs (i) a general representation of earthquake potency/moment tensors with double couple (DC), compensated linear vector dipole (CLVD), and isotropic (ISO) components, and (ii) a corresponding generalized CAP (gCap) scheme where the continuous wave trains are broken into Pnl and surface waves (Zhu & Ben-Zion, 2013). For comparison, we also use the waveform inversion method of Zheng & Chen (2012) and Ammon et al. (1998). Sets of 3D Green's functions are calculated on a grid of 1 km3 using the 3-D community velocity model CVM-4 (Kohler et al. 2003). A bootstrap technique is adopted to establish robustness of the inversion results using the gCap method (Ross & Ben-Zion, 2013). Synthetic tests with 1-D and 3-D waveform calculations show that the source tensor inversion procedure is reasonably reliable and robust. As initial application, the method is used to investigate source properties of the March 11, 2013, Mw=4.7 earthquake on the San Jacinto fault using recordings of ~45 stations up to ~0.2Hz. Both the best fitting and most probable solutions include ISO component of ~1% and CLVD component of ~0%. The obtained ISO component, while small, is found to be a non-negligible positive value that can have significant implications for the physics of the failure process. Work on using higher frequency data for this and other earthquakes is in progress.

False vacuum decay in quantum mechanics and four dimensional scalar field theory

NASA Astrophysics Data System (ADS)

Bezuglov, Maxim

2018-04-01

When the Higgs boson was discovered in 2012 it was realized that electroweak vacuum may suffer a possible metastability on the Planck scale and can eventually decay. To understand this problem it is important to have reliable predictions for the vacuum decay rate within the framework of quantum field theory. For now, it can only be done at one loop level, which is apparently is not enough. The aim of this work is to develop a technique for the calculation of two and higher order radiative corrections to the false vacuum decay rate in the framework of four dimensional scalar quantum field theory and then apply it to the case of the Standard Model. To achieve this goal, we first start from the case of d=1 dimensional QFT i.e. quantum mechanics. We show that for some potentials two and three loop corrections can be very important and must be taken into account. Next, we use quantum mechanical example as a template for the general d=4 dimensional theory. In it we are concentrating on the calculations of bounce solution and corresponding Green function in so called thin wall approximation. The obtained Green function is then used as a main ingredient for the calculation of two loop radiative corrections to the false vacuum decay rate.

A Green's function formulation of the k→ ·p→ theory in the presence of spin-orbit interaction and magnetic field: Application to the electronic structure and related properties of w-GaN

NASA Astrophysics Data System (ADS)

Shadangi, Subrat K.; Mishra, Sambit R.; Tripathi, Gouri S.

2018-01-01

We use a Green's function perturbation formalism in the presence of an applied magnetic field and spin-orbit effects in the effective mass representation (EMR). The lack of lattice translational symmetry of the vector potential in the presence of the magnetic field is considered by redefining the Green's function in terms of the Peierls' phase factor. The equation of motion of the Green's function as a function of a magnetic wave vector was solved using perturbation theory, leading to expressions for the effective mass and the g-factor. We study the electronic structure of wurtzite GaN theoretically using the resulting k→ ·π→ method, where k→ is the electronic wave vector and π→ is the relativistic momentum operator by considering the conduction band edge and three valence bands. The k→ ·π→ Hamiltonians for the conduction band edge and the valence bands are diagonalized, considering the conduction band and one valence band at a time. We obtain electron and hole dispersions. Effects of other bands are considered by using perturbation theory. Resulting dispersions agree with the results of other calculations. In order to study the effective mass and the g-factor, we use the eigenvalues and eigenfunctions obtained after the diagonalization. Our results for the effective masses and the g-factors agree fairly well with available theoretical and experimental results, Temperature dependence of both the electronic effective mass and g-factor is studied and trends obtained agree with the existing experimental data.

Bulk viscosity of the Lennard-Jones fluid for a wide range of states computed by equilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Hoheisel, C.; Vogelsang, R.; Schoen, M.

1987-12-01

Accurate data for the bulk viscosity ηv have been obtained by molecular dynamics calculations. Many thermodynamic states of the Lennard-Jones fluid were considered. The Green-Kubo integrand of ηv is analyzed in terms of partial correlation functions constituting the total one. These partial functions behave rather differently from those found for the shear viscosity or the thermal conductivity. Generally the total autocorrelation function of ηv shows a steeper initial decay and a more pronounced long time form than those of the shear viscosity or the thermal conductivity. For states near transition to solid phases, like the pseudotriple point of argon, the Green-Kubo integrand of ηv has a significantly longer ranged time behavior than that of the shear viscosity. Hence, for the latter states, a systematic error is expected for ηv using equilibrium molecular dynamics for its computation.

Solutions of the heat conduction equation in multilayers for photothermal deflection experiments

NASA Technical Reports Server (NTRS)

Mcgahan, William A.; Cole, K. D.

1992-01-01

Analytical expressions for temperature and laser beam deflection in multilayer medium is derived using Green function techniques. The approach is based on calculation of the normal component of heat fluxes across the boundaries, from which either the beam deflections or the temperature anywhere in space can be found. A general expression for the measured signals for the case of four-quadrant detection is also presented and compared with previous calculations of detector response for finite probe beams.

Meissner effect in normal-superconducting proximity-contact double layers

NASA Astrophysics Data System (ADS)

Higashitani, Seiji; Nagai, Katsuhiko

1995-02-01

The Meissner effect in normal-superconducting proximity-contact double layers is discussed in the clean limit. The diamagnetic current is calculated using the quasi-classical Green's function. We obtain the quasi-classical Green's function linear in the vector potential in the proximity-contact double layers with a finite reflection coefficient at the interface. It is found that the diamagnetic current in the clean normal layer is constant in space, therefore, the magnetic field linearly decreases in the clean normal layer. We give an explicit expression for the screening length in the clean normal layer and study its temperature dependence. We show that the temperature dependence in the clean normal layer is considerably different from that in the dirty normal layer and agrees with a recent experiment in Au-Nb system.

Interdimensional effects in systems with quasirelativistic fermions

NASA Astrophysics Data System (ADS)

Zulkoskey, A. C.; Dick, R.; Tanaka, K.

2017-07-01

We examine the Green function and the density of states for fermions moving in three-dimensional Dirac materials with interfaces which affect the propagation properties of particles. Motivation for our research comes from interest in materials that exhibit quasirelativistic dispersion relations. By modifying Dirac-type contributions to the Hamiltonian in an interface we are able to calculate the Green function and the density of states. The density of states inside the interface exhibits interpolating behavior between two and three dimensions, with two-dimensional behavior at high energies and three-dimensional behavior at low energies, provided that the shift in the mass parameter in the interface is small. We also discuss the impact of the interpolating density of states on optical absorption in Dirac materials with a two-dimensional substructure.

GFMC calculations of electromagnetic moments and M1 transitions in A {<=} 9 nuclei

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

Pastore, Saori; Pieper, Steven C.; Schiavilla, Rocco

2013-08-01

We present recent Green's function Monte Carlo calculations of magnetic moments and M1 transitions in A{<=} 9 nuclei, which include corrections arising from two-body meson-exchange electromagnetic currents. Two-body effects provide significant corrections to the calculated observables, bringing them in excellent agreement with the experimental data. In particular, we find that two body corrections are especially large in the A = 9, T = 3/2 systems, in which they account for up to ~ 20% (~ 40%) of the total predicted value for the {sup 9}Li ({sup 9}C) magnetic moment.

Distribution of green open space in Malang City based on multispectral data

NASA Astrophysics Data System (ADS)

Hasyim, A. W.; Hernawan, F. P.

2017-06-01

Green open space is one of the land that its existence is quite important in urban areas where the minimum area is set to reach 30% of the total area of the city. Malang which has an area of 110,6 square kilometers, is one of the major cities in East Java Province that is prone to over-land conversion due to development needs. In support of the green space program, calculation of green space is needed precisely so that remote sensing which has high accuracy is now used for measurement of green space. This study aims to analyze the area of green open space in Malang by using Landsat 8 image in 2015. The method used was the vegetation index that is Normalized Difference Vegetation Index (NDVI). From the study obtained the calculation of green open space was better to use the vegetation index method to avoid the occurrence of misclassification of other types of land use. The results of the calculation of green open space using NDVI found that the area of green open space in Malang City in 2015 reached 39% of the total area.

Hamiltonian lattice field theory: Computer calculations using variational methods

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

Zako, Robert L.

1991-12-03

I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato`s generalizations of Temple`s formula. The algorithm could bemore » adapted to systems such as atoms and molecules. I show how to compute Green`s functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green`s functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems.« less

Determination of focal mechanisms of intermediate-magnitude earthquakes in Mexico, based on Greens functions calculated for a 3D Earth model

NASA Astrophysics Data System (ADS)

Rodrigo Rodríguez Cardozo, Félix; Hjörleifsdóttir, Vala

2015-04-01

One important ingredient in the study of the complex active tectonics in Mexico is the analysis of earthquake focal mechanisms, or the seismic moment tensor. They can be determined trough the calculation of Green functions and subsequent inversion for moment-tensor parameters. However, this calculation is gets progressively more difficult as the magnitude of the earthquakes decreases. Large earthquakes excite waves of longer periods that interact weakly with laterally heterogeneities in the crust. For these earthquakes, using 1D velocity models to compute the Greens fucntions works well. The opposite occurs for smaller and intermediate sized events, where the relatively shorter periods excited interact strongly with lateral heterogeneities in the crust and upper mantle and requires more specific or regional 3D models. In this study, we calculate Greens functions for earthquakes in Mexico using a laterally heterogeneous seismic wave speed model, comprised of mantle model S362ANI (Kustowski et al 2008) and crustal model CRUST 2.0 (Bassin et al 1990). Subsequently, we invert the observed seismograms for the seismic moment tensor using a method developed by Liu et al (2004) an implemented by Óscar de La Vega (2014) for earthquakes in Mexico. By following a brute force approach, in which we include all observed Rayleigh and Love waves of the Mexican National Seismic Network (Servicio Sismológico Naciona, SSN), we obtain reliable focal mechanisms for events that excite a considerable amount of low frequency waves (Mw > 4.8). However, we are not able to consistently estimate focal mechanisms for smaller events using this method, due to high noise levels in many of the records. Excluding the noisy records, or noisy parts of the records manually, requires interactive edition of the data, using an efficient tool for the editing. Therefore, we developed a graphical user interface (GUI), based on python and the python library ObsPy, that allows the edition of observed and synthetic seismograms data such as signal filtering, choosing and disregarding traces and manual adjustment of time windows, to only include segments where the noise are excluded as much as possible. Subsequently, we invert for the seismic moment tensor of events of variable magnitude in the Mexican territory and compare the results to those obtained by other methods. In this presentation we introduce the software and present the results from the moment-tensor inversions.

Estimation and Simulation of Inter-station Green's Functions in the Beppu-Bay Area, Oita Prefecture, Southwest Japan: the Effect of Sedimentary Basin

NASA Astrophysics Data System (ADS)

Hayashida, T.; Yoshimi, M.; Komatsu, M.; Takenaka, H.

2017-12-01

Continuous long-term observations of ambient noise (microseisms) were performed from August 2014 to February 2017 in the Beppu-Bay area, Oita prefecture, to investigate S-wave velocity structure of deep sedimentary basin (Hayashida et al., 2015SSJ; Yoshimi and Hayashida, 2017WCEE). The observation array consists of 12 broadband stations with an average spacing of 12 km. We applied the seismic interferometry technique to the ambient noise data and derived nine-component ambient noise cross-correlation functions (Z-R, Z-T, Z-Z, R-R, R-T, R-Z, T-R, T-T, and T-Z components) between 66 pairs of stations (distance of 6.4 km to 65.2 km). We assumed the stacked cross-correlation functions as "observed Green's functions" between two stations and estimated group velocities of Rayleigh and Love waves in the frequency between 0.2 and 0.5 Hz (Hayashida et al., 2017AGU-JpGU). Theoretical Green's functions for all stations pairs were also calculated using the finite difference method (HOT-FDM, Nakamura et al., 2012BSSA), with an existing three-dimensional basin structure model (J-SHIS V2) with land and seafloor topography and a seawater layer (Okunaka et al., 2016JpGU) and a newly constructed basin structure model of the target area (Yoshimi et al., 2017AGU). The comparisons between observed and simulated Green's functions generally show good agreements in the frequency range between 0.2 and 0.5 Hz. On the other hand, both observed and simulated Green's functions for some station pairs whose traverse lines run across the deeper part of the sedimentary basin (> 2000 m) show prominent later phases that might be generated and propagated inside the basin. This indicates that the understanding of the phase generation and propagation processes can be a key factor to validate the basin structure model and we investigated the characteristics of the later phases, such as its particle motions and arrival times, using observed and simulated Green's functions in detail. Acknowledgements: This work is supported by the Comprehensive Research on the Beppu-Haneyama Fault Zone funded by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan.

The design of traffic signal coordinated control

NASA Astrophysics Data System (ADS)

Guo, Xueting; Sun, Hongsheng; Wang, Xifu

2017-05-01

Traffic as the tertiary industry is an important pillar industry to support the normal development of the economy. But now China's road traffic development and economic development has shown a great imbalance and fault phenomenon, which greatly inhibited the normal development of China's economy. Now in many large and medium-sized cities in China are implementing green belt construction. The so-called green band is when the road conditions to meet the conditions for the establishment of the green band, the sections of the intersection of several planning to a traffic coordination control system, so that when the driver at a specific speed can be achieved without stopping the continuous Through the intersection. Green belt can effectively reduce the delay and queuing length of vehicle driving, the normal function of urban roads and reduce the economic losses caused by traffic congestion is a great help. In this paper, the theoretical basis of the design of the coordinated control system is described. Secondly, the green time offset is calculated by the analytic method and the green band is established. And then the VISSIM software is used to simulate the traffic system before and after the improvement. Finally, the results of the two simulations are compared.

Implementation of a method for calculating temperature-dependent resistivities in the KKR formalism

NASA Astrophysics Data System (ADS)

Mahr, Carsten E.; Czerner, Michael; Heiliger, Christian

2017-10-01

We present a method to calculate the electron-phonon induced resistivity of metals in scattering-time approximation based on the nonequilibrium Green's function formalism. The general theory as well as its implementation in a density-functional theory based Korringa-Kohn-Rostoker code are described and subsequently verified by studying copper as a test system. We model the thermal expansion by fitting a Debye-Grüneisen curve to experimental data. Both the electronic and vibrational structures are discussed for different temperatures, and employing a Wannier interpolation of these quantities we evaluate the scattering time by integrating the electron linewidth on a triangulation of the Fermi surface. Based thereupon, the temperature-dependent resistivity is calculated and found to be in good agreement with experiment. We show that the effect of thermal expansion has to be considered in the whole calculation regime. Further, for low temperatures, an accurate sampling of the Fermi surface becomes important.

A moment-tensor catalog for intermediate magnitude earthquakes in Mexico

NASA Astrophysics Data System (ADS)

Rodríguez Cardozo, Félix; Hjörleifsdóttir, Vala; Martínez-Peláez, Liliana; Franco, Sara; Iglesias Mendoza, Arturo

2016-04-01

Located among five tectonic plates, Mexico is one of the world's most seismically active regions. The earthquake focal mechanisms provide important information on the active tectonics. A widespread technique for estimating the earthquake magnitud and focal mechanism is the inversion for the moment tensor, obtained by minimizing a misfit function that estimates the difference between synthetic and observed seismograms. An important element in the estimation of the moment tensor is an appropriate velocity model, which allows for the calculation of accurate Green's Functions so that the differences between observed and synthetics seismograms are due to the source of the earthquake rather than the velocity model. However, calculating accurate synthetic seismograms gets progressively more difficult as the magnitude of the earthquakes decreases. Large earthquakes (M>5.0) excite waves of longer periods that interact weakly with lateral heterogeneities in the crust. For these events, using 1D velocity models to compute Greens functions works well and they are well characterized by seismic moment tensors reported in global catalogs (eg. USGS fast moment tensor solutions and GCMT). The opposite occurs for small and intermediate sized events, where the relatively shorter periods excited interact strongly with lateral heterogeneities in the crust and upper mantle. To accurately model the Green's functions for the smaller events in a large heterogeneous area, requires 3D or regionalized 1D models. To obtain a rapid estimate of earthquake magnitude, the National Seismological Survey in Mexico (Servicio Sismológico Nacional, SSN) automatically calculates seismic moment tensors for events in the Mexican Territory (Franco et al., 2002; Nolasco-Carteño, 2006). However, for intermediate-magnitude and small earthquakes the signal-to-noise ratio could is low for many of the seismic stations, and without careful selection and filtering of the data, obtaining a stable focal mechanism is difficult. The selection of data windows and filter parameters is tedious without a tool that allows easy viewing of the data prior to the inversion. Therefore, we developed a graphical user interface (GUI), based on Python and the python library ObsPy, that processes in a iterative and interactive way observed and synthetic seismograms prior to the inversion. The processing includes filtering, choosing and discarding traces and manual adjustment of time windows in which synthetics and observed seismograms will be compared. We calculate the Green Functions using the SPECFEM3D_GLOBE algorithm (Komatitsch et al.,2004) which employs a velocity model that is composed of a mantle and a crustal model, S362ANI (Kustowski et al., 2008) and CRUST2.0 (Bassin et al., 2000), respectively. We invert the observed seismograms for the seismic moment tensor using a method developed for earthquakes in California (Liu et al., 2004) and implemented for earthquakes in Mexico (De la Vega, 2014). In this work, we introduce the GUI, the inversion method and the results from the moment-tensor inversions obtained for intermediate-magnitude earthquakes (4.5

Green Power Equivalency Calculator

EPA Pesticide Factsheets

Use this calculator to translate your green power use from kilowatt-hours to more understandable terms, such as the equivalent number of average American homes it could power or miles an electric car could drive.

Calculation of Dose, Dose Equivalent, and Relative Biological Effectiveness for High Charge and Energy Ion Beams

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Reginatto, M.; Hajnal, F.; Chun, S. Y.

1995-01-01

The Green's function for the transport of ions of high charge and energy is utilized with a nuclear fragmentation database to evaluate dose, dose equivalent, and RBE for C3H1OT1/2 cell survival and neoplastic transformation as a function of depth in soft tissue. Such evaluations are useful to estimates of biological risk for high altitude aircraft, space operations, accelerator operations, and biomedical applications.

Calculation of dose, dose equivalent, and relative biological effectiveness for high charge and energy ion beams

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Chun, S. Y.; Reginatto, M.; Hajnal, F.

1995-01-01

The Green's function for the transport of ions of high charge and energy is utilized with a nuclear fragmentation database to evaluate dose, dose equivalent, and RBE for C3H10T1/2 cell survival and neo-plastic transformation as function of depth in soft tissue. Such evaluations are useful to estimates of biological risk for high altitude aircraft, space operations, accelerator operations, and biomedical application.

Indocyanine green fluorescence angiography for quantitative evaluation of in situ parathyroid gland perfusion and function after total thyroidectomy.

PubMed

Lang, Brian Hung-Hin; Wong, Carlos K H; Hung, Hing Tsun; Wong, Kai Pun; Mak, Ka Lun; Au, Kin Bun

2017-01-01

Because the fluorescent light intensity on an indocyanine green fluorescence angiography reflects the blood perfusion within a focused area, the fluorescent light intensity in the remaining in situ parathyroid glands may predict postoperative hypocalcemia risk after total thyroidectomy. Seventy patients underwent intraoperative indocyanine green fluorescence angiography after total thyroidectomy. Any parathyroid glands with a vascular pedicle was left in situ while any parathyroid glands without pedicle or inadvertently removed was autotransplanted. After total thyroidectomy, an intravenous 2.5 mg indocyanine green fluorescence angiography was given and real-time fluorescent images of the thyroid bed were recorded using the SPY imaging system (Novadaq, Ontario, Canada). The fluorescent light intensity of each indocyanine green fluorescence angiography as well as the average and greatest fluorescent light intensity in each patient were calculated. Postoperative hypocalcemia was defined as adjusted calcium <2.00 mmol/L within 24 hours. The fluorescent light intensity between discolored and normal-looking indocyanine green fluorescence angiographies was similar (P = .479). No patients with a greatest fluorescent light intensity >150% developed postoperative hypocalcemia while 9 (81.8%) patients with a greatest fluorescent light intensity ≤150% did. Similarly, no patients with an average fluorescent light intensity >109% developed PH while 9 (30%) with an average fluorescent light intensity ≤109% did. The greatest fluorescent light intensity was more predictive than day-0 postoperative hypocalcemia (P = .027) and % PTH drop day-0 to 1 (P < .001). Indocyanine green fluorescence angiography is a promising operative adjunct in determining residual parathyroid glands function and predicting postoperative hypocalcemia risk after total thyroidectomy. Copyright © 2016 Elsevier Inc. All rights reserved.

Highly efficient regioselective synthesis, spectroscopic characterizations and DFT calculations of novel hydroxymethylated 1,4-disubstituted-1,2,3-triazole-based sulfonamides

NASA Astrophysics Data System (ADS)

Taheri, Elmira; Mirjafary, Zohreh; Saeidian, Hamid

2018-04-01

The novel hydroxymethylated 1,4-disubstituted-1,2,3-triazole-based sulfonamides were synthesized in excellent yields and high regioselectivity via a one-pot, two-step, three-component reaction of N-propargylsulfonamides, sodium azide, and epoxide derivatives under green conditions. Green and mild reaction condition, commercially readily available and inexpensive starting materials, wide scope and easy work-up are the key features of the present method. The Li+ and Na+ ion affinities of the model structure have been also investigated by density functional theory (DFT) studies to find the applicability of these products as ligand in coordination chemistry.

Exploring connections between statistical mechanics and Green's functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function

NASA Astrophysics Data System (ADS)

Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika

2016-11-01

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green's function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. Here, to shed some light onto the iterative nature of the Green's function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

General Retarded Contact Self-energies in and beyond the Non-equilibrium Green's Functions Method

NASA Astrophysics Data System (ADS)

Kubis, Tillmann; He, Yu; Andrawis, Robert; Klimeck, Gerhard

2016-03-01

Retarded contact self-energies in the framework of nonequilibrium Green's functions allow to model the impact of lead structures on the device without explicitly including the leads in the actual device calculation. Most of the contact self-energy algorithms are limited to homogeneous or periodic, semi-infinite lead structures. In this work, the complex absorbing potential method is extended to solve retarded contact self-energies for arbitrary lead structures, including irregular and randomly disordered leads. This method is verified for regular leads against common approaches and on physically equivalent, but numerically different irregular leads. Transmission results on randomly alloyed In0.5Ga0.5As structures show the importance of disorder in the leads. The concept of retarded contact self-energies is expanded to model passivation of atomically resolved surfaces without explicitly increasing the device's Hamiltonian.

Low bias negative differential conductance and reversal of current in coupled quantum dots in different topological configurations

NASA Astrophysics Data System (ADS)

Devi, Sushila; Brogi, B. B.; Ahluwalia, P. K.; Chand, S.

2018-06-01

Electronic transport through asymmetric parallel coupled quantum dot system hybridized between normal leads has been investigated theoretically in the Coulomb blockade regime by using Non-Equilibrium Green Function formalism. A new decoupling scheme proposed by Rabani and his co-workers has been adopted to close the chain of higher order Green's functions appearing in the equations of motion. For resonant tunneling case; the calculations of current and differential conductance have been presented during transition of coupled quantum dot system from series to symmetric parallel configuration. It has been found that during this transition, increase in current and differential conductance of the system occurs. Furthermore, clear signatures of negative differential conductance and negative current appear in series case, both of which disappear when topology of system is tuned to asymmetric parallel configuration.

Broadband Ground Motion Synthesis of the 1999 Turkey Earthquakes Based On: 3-D Velocity Inversion, Finite Difference Calculations and Emprical Greens Functions

NASA Astrophysics Data System (ADS)

Gok, R.; Kalafat, D.; Hutchings, L.

2003-12-01

We analyze over 3,500 aftershocks recorded by several seismic networks during the 1999 Marmara, Turkey earthquakes. The analysis provides source parameters of the aftershocks, a three-dimensional velocity structure from tomographic inversion, an input three-dimensional velocity model for a finite difference wave propagation code (E3D, Larsen 1998), and records available for use as empirical Green's functions. Ultimately our goal is to model the 1999 earthquakes from DC to 25 Hz and study fault rupture mechanics and kinematic rupture models. We performed the simultaneous inversion for hypocenter locations and three-dimensional P- and S- wave velocity structure of Marmara Region using SIMULPS14 along with 2,500 events with more than eight P- readings and an azimuthal gap of less than 180\\deg. The resolution of calculated velocity structure is better in the eastern Marmara than the western Marmara region due to the dense ray coverage. We used the obtained velocity structure as input into the finite difference algorithm and validated the model by using M < 4 earthquakes as point sources and matching long period waveforms (f < 0.5 Hz). We also obtained Mo, fc and individual station kappa values for over 500 events by performing a simultaneous inversion to fit these parameters with a Brune source model. We used the results of the source inversion to deconvolve out a Brune model from small to moderate size earthquakes (M < 4.0) to obtain empirical Green's function (EGF) for the higher frequency range of ground motion synthesis (0.5 < f > 25 Hz). We additionally obtained the source scaling relation (energy-moment) of these aftershocks. We have generated several scenarios constrained by a priori knowledge of the Izmit and Duzce rupture parameters to validate our prediction capability.

Diffusion in Deterministic Interacting Lattice Systems

NASA Astrophysics Data System (ADS)

Medenjak, Marko; Klobas, Katja; Prosen, Tomaž

2017-09-01

We study reversible deterministic dynamics of classical charged particles on a lattice with hard-core interaction. It is rigorously shown that the system exhibits three types of transport phenomena, ranging from ballistic, through diffusive to insulating. By obtaining an exact expressions for the current time-autocorrelation function we are able to calculate the linear response transport coefficients, such as the diffusion constant and the Drude weight. Additionally, we calculate the long-time charge profile after an inhomogeneous quench and obtain diffusive profilewith the Green-Kubo diffusion constant. Exact analytical results are corroborated by Monte Carlo simulations.

Incorporation of a spatial source distribution and a spatial sensor sensitivity in a laser ultrasound propagation model using a streamlined Huygens' principle.

PubMed

Laloš, Jernej; Babnik, Aleš; Možina, Janez; Požar, Tomaž

2016-03-01

The near-field, surface-displacement waveforms in plates are modeled using interwoven concepts of Green's function formalism and streamlined Huygens' principle. Green's functions resemble the building blocks of the sought displacement waveform, superimposed and weighted according to the simplified distribution. The approach incorporates an arbitrary circular spatial source distribution and an arbitrary circular spatial sensitivity in the area probed by the sensor. The displacement histories for uniform, Gaussian and annular normal-force source distributions and the uniform spatial sensor sensitivity are calculated, and the corresponding weight distributions are compared. To demonstrate the applicability of the developed scheme, measurements of laser ultrasound induced solely by the radiation pressure are compared with the calculated waveforms. The ultrasound is induced by laser pulse reflection from the mirror-surface of a glass plate. The measurements show excellent agreement not only with respect to various wave-arrivals but also in the shape of each arrival. Their shape depends on the beam profile of the excitation laser pulse and its corresponding spatial normal-force distribution. Copyright © 2015 Elsevier B.V. All rights reserved.

Electronic transport close to semi-infinite 2D systems and their interfaces

NASA Astrophysics Data System (ADS)

Xia, Fanbing; Wang, Jian; Jian Wang's research Group Team

Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of Graphene. While most previous work is devoted to the conventional lead-device-lead setup with a finite size center area, this project investigates real space transport properties of infinite and semi-infinite 2D systems under the framework of Non-equilibrium Green's function. The commonly used method of calculating Green's function by inverting matrices in the real space can be unstable in dealing with large systems as sometimes it gives non-converging result. By transforming from the real space to momentum space, the author managed to replace the matrix inverting process by Brillouin Zone integral which can be greatly simplified by the application of contour integral. Combining this methodology with Dyson equations, we are able to calculate transport properties of semi-infinite graphene close to its zigzag boundary and its combination with other material including s-wave superconductor. Interference pattern of transmitted and reflected electrons, Graphene lensing effects and difference between Specular Andreev reflection and normal Andreev reflection are verified. We also generalize how to apply this method to a broad range of 2D materials. The University of Hong Kong.

Monte Carlo-based fluorescence molecular tomography reconstruction method accelerated by a cluster of graphic processing units.

PubMed

Quan, Guotao; Gong, Hui; Deng, Yong; Fu, Jianwei; Luo, Qingming

2011-02-01

High-speed fluorescence molecular tomography (FMT) reconstruction for 3-D heterogeneous media is still one of the most challenging problems in diffusive optical fluorescence imaging. In this paper, we propose a fast FMT reconstruction method that is based on Monte Carlo (MC) simulation and accelerated by a cluster of graphics processing units (GPUs). Based on the Message Passing Interface standard, we modified the MC code for fast FMT reconstruction, and different Green's functions representing the flux distribution in media are calculated simultaneously by different GPUs in the cluster. A load-balancing method was also developed to increase the computational efficiency. By applying the Fréchet derivative, a Jacobian matrix is formed to reconstruct the distribution of the fluorochromes using the calculated Green's functions. Phantom experiments have shown that only 10 min are required to get reconstruction results with a cluster of 6 GPUs, rather than 6 h with a cluster of multiple dual opteron CPU nodes. Because of the advantages of high accuracy and suitability for 3-D heterogeneity media with refractive-index-unmatched boundaries from the MC simulation, the GPU cluster-accelerated method provides a reliable approach to high-speed reconstruction for FMT imaging.

Analysis of Photothermal Characterization of Layered Materials: Design of Optimal Experiments

NASA Technical Reports Server (NTRS)

Cole, Kevin D.

2003-01-01

In this paper numerical calculations are presented for the steady-periodic temperature in layered materials and functionally-graded materials to simulate photothermal methods for the measurement of thermal properties. No laboratory experiments were performed. The temperature is found from a new Green s function formulation which is particularly well-suited to machine calculation. The simulation method is verified by comparison with literature data for a layered material. The method is applied to a class of two-component functionally-graded materials and results for temperature and sensitivity coefficients are presented. An optimality criterion, based on the sensitivity coefficients, is used for choosing what experimental conditions will be needed for photothermal measurements to determine the spatial distribution of thermal properties. This method for optimal experiment design is completely general and may be applied to any photothermal technique and to any functionally-graded material.

Optoelectronic pH Meter: Further Details

NASA Technical Reports Server (NTRS)

Jeevarajan, Antony S.; Anderson, Mejody M.; Macatangay, Ariel V.

2009-01-01

A collection of documents provides further detailed information about an optoelectronic instrument that measures the pH of an aqueous cell-culture medium to within 0.1 unit in the range from 6.5 to 7.5. The instrument at an earlier stage of development was reported in Optoelectronic Instrument Monitors pH in a Culture Medium (MSC-23107), NASA Tech Briefs, Vol. 28, No. 9 (September 2004), page 4a. To recapitulate: The instrument includes a quartz cuvette through which the medium flows as it is circulated through a bioreactor. The medium contains some phenol red, which is an organic pH-indicator dye. The cuvette sits between a light source and a photodetector. [The light source in the earlier version comprised red (625 nm) and green (558 nm) light-emitting diodes (LEDs); the light source in the present version comprises a single green- (560 nm)-or-red (623 nm) LED.] The red and green are repeatedly flashed in alternation. The responses of the photodiode to the green and red are processed electronically to obtain the ratio between the amounts of green and red light transmitted through the medium. The optical absorbance of the phenol red in the green light varies as a known function of pH. Hence, the pH of the medium can be calculated from the aforesaid ratio.

Assessing visual green effects of individual urban trees using airborne Lidar data.

PubMed

Chen, Ziyue; Xu, Bing; Gao, Bingbo

2015-12-01

Urban trees benefit people's daily life in terms of air quality, local climate, recreation and aesthetics. Among these functions, a growing number of studies have been conducted to understand the relationship between residents' preference towards local environments and visual green effects of urban greenery. However, except for on-site photography, there are few quantitative methods to calculate green visibility, especially tree green visibility, from viewers' perspectives. To fill this research gap, a case study was conducted in the city of Cambridge, which has a diversity of tree species, sizes and shapes. Firstly, a photograph-based survey was conducted to approximate the actual value of visual green effects of individual urban trees. In addition, small footprint airborne Lidar (Light detection and ranging) data was employed to measure the size and shape of individual trees. Next, correlations between visual tree green effects and tree structural parameters were examined. Through experiments and gradual refinement, a regression model with satisfactory R2 and limited large errors is proposed. Considering the diversity of sample trees and the result of cross-validation, this model has the potential to be applied to other study sites. This research provides urban planners and decision makers with an innovative method to analyse and evaluate landscape patterns in terms of tree greenness. Copyright © 2015 Elsevier B.V. All rights reserved.

Improved finite-difference computation of the van der Waals force: One-dimensional case

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

Pinto, Fabrizio

2009-10-15

We present an improved demonstration of the calculation of Casimir forces in one-dimensional systems based on the recently proposed numerical imaginary frequency Green's function computation approach. The dispersion force on two thick lossy dielectric slabs separated by an empty gap and placed within a perfectly conducting cavity is obtained from the Green's function of the modified Helmholtz equation by means of an ordinary finite-difference method. In order to demonstrate the possibility to develop algorithms to explore complex geometries in two and three dimensions to higher order in the mesh spacing, we generalize existing classical electromagnetism algebraic methods to generate themore » difference equations for dielectric boundaries not coinciding with any grid points. Diagnostic tests are presented to monitor the accuracy of our implementation of the method and follow-up applications in higher dimensions are introduced.« less

Spin-waves in thin films with Dzyaloshinskii-Moriya interaction

NASA Astrophysics Data System (ADS)

Diep, H. T.; El Hog, Sahbi; Puszkarski, Henryk

2018-05-01

Using the Green's function method, we calculate the spin-wave (SW) spectrum in a thin film with quantum Heisenberg spins interacting with each other via an exchange interaction J and a Dzyaloshinskii-Moriya interaction of magnitude D. Due to the competition between J and D, the ground state is non collinear. We show that for large D, the first mode in the SW spectrum is proportional to the in plane wave-vector k at the limit k tending to zero. For small D, it is proportional to k2. We show that the surface modes may occur depending on the surface exchange interaction. We calculate the layer magnetizations at temperature T and the transition temperature as a function of the film thickness.

Computational Nuclear Physics and Post Hartree-Fock Methods

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

Lietz, Justin; Sam, Novario; Hjorth-Jensen, M.

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions onmore » strategies for porting the code to present and planned high-performance computing facilities.« less

Magnetotelluric inversion via reverse time migration algorithm of seismic data

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

Ha, Taeyoung; Shin, Changsoo

2007-07-01

We propose a new algorithm for two-dimensional magnetotelluric (MT) inversion. Our algorithm is an MT inversion based on the steepest descent method, borrowed from the backpropagation technique of seismic inversion or reverse time migration, introduced in the middle 1980s by Lailly and Tarantola. The steepest descent direction can be calculated efficiently by using the symmetry of numerical Green's function derived from a mixed finite element method proposed by Nedelec for Maxwell's equation, without calculating the Jacobian matrix explicitly. We construct three different objective functions by taking the logarithm of the complex apparent resistivity as introduced in the recent waveform inversionmore » algorithm by Shin and Min. These objective functions can be naturally separated into amplitude inversion, phase inversion and simultaneous inversion. We demonstrate our algorithm by showing three inversion results for synthetic data.« less

Acousto-exciton interaction in a gas of 2D indirect dipolar excitons in the presence of disorder

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

Kovalev, V. M.; Chaplik, A. V., E-mail: chaplik@isp.nsc.ru

2016-03-15

A theory for the linear and quadratic responses of a 2D gas of indirect dipolar excitons to an external surface acoustic wave perturbation in the presence of a static random potential is considered. The theory is constructed both for high temperatures, definitely greater than the exciton gas condensation temperature, and at zero temperature by taking into account the Bose–Einstein condensation effects. The particle Green functions, the density–density correlation function, and the quadratic response function are calculated by the “cross” diagram technique. The results obtained are used to calculate the absorption of Rayleigh surface waves and the acoustic exciton gas dragmore » by a Rayleigh wave. The damping of Bogoliubov excitations in an exciton condensate due to theirs scattering by a random potential has also been determined.« less

Crustal wavespeed structure of North Texas and Oklahoma based on ambient noise cross-correlation functions and adjoint tomography

NASA Astrophysics Data System (ADS)

Zhu, H.

2017-12-01

Recently, seismologists observed increasing seismicity in North Texas and Oklahoma. Based on seismic observations and other geophysical measurements, some studies suggested possible links between the increasing seismicity and wastewater injection during unconventional oil and gas exploration. To better monitor seismic events and investigate their mechanisms, we need an accurate 3D crustal wavespeed model for North Texas and Oklahoma. Considering the uneven distribution of earthquakes in this region, seismic tomography with local earthquake records have difficulties to achieve good illumination. To overcome this limitation, in this study, ambient noise cross-correlation functions are used to constrain subsurface variations in wavespeeds. I use adjoint tomography to iteratively fit frequency-dependent phase differences between observed and predicted band-limited Green's functions. The spectral-element method is used to numerically calculate the band-limited Green's functions and the adjoint method is used to calculate misfit gradients with respect to wavespeeds. 25 preconditioned conjugate gradient iterations are used to update model parameters and minimize data misfits. Features in the new crustal model M25 correlates with geological units in the study region, including the Llano uplift, the Anadarko basin and the Ouachita orogenic front. In addition, these seismic anomalies correlate with gravity and magnetic observations. This new model can be used to better constrain earthquake source parameters in North Texas and Oklahoma, such as epicenter location and moment tensor solutions, which are important for investigating potential relations between seismicity and unconventional oil and gas exploration.

Visualization of Green's Function Anomalies for Megathrust Source in Nankai Trough by Reciprocity Method

NASA Astrophysics Data System (ADS)

Petukhin, A.; Miyakoshi, K.; Tsurugi, M.; Kawase, H.; Kamae, K.

2014-12-01

Effect of various areas (asperities or SMGA) in the source of a megathrust subduction zone earthquake on the simulated long-period ground motions is studied. For this case study we employed a source fault model proposed by HERP (2012) for future M9-class event in the Nankai trough. Velocity structure is 3-D JIVSM model developed for long-period ground motion simulations. The target site OSKH02 "Konohana" is located in center of the Osaka basin. Green's functions for large number of sub-sources (>1000) were calculated by FDM using the reciprocity approach. Depths, strike and dip angles of sub-sources are adjusted to the shape of upper boundary of the Philippine Sea plate. The target period range is 4-20sec. Strongly nonuniform distribution of peak amplitudes of Green's functions is observed (see Figure), and two areas have anomalously large amplitudes: (1) a large along-strike elongated area just south of Kii peninsula and (2) a similar area south of Kii peninsula but shifted toward the Nankai trough. Elongation of the first anomaly fits well 10-15km isolines of the depth distribution of the Philippine Sea plate, while target site is located in the direction perpendicular to these isolines. For this reason, preliminarily we suppose that plate shape may have critical effect on the simulated ground motions, via a cumulative effect of sub-source radiation patterns and specific strike and dip angle distributions. Analysis of the time delay of the peak arrivals at OKSH02 demonstrates that Green's functions from the second anomaly, located in shallow part of plate boundary, are mostly composed of surface waves.

Computer simulation of electrical characteristics of singlewalled carbon nanotube (9,0) with Stone-Wales defect

NASA Astrophysics Data System (ADS)

Sergeyev, D.; Zhanturina, N.

2018-05-01

In the framework of the density functional theory, using the method of nonequilibrium Green's functions and in the local density approximation, the electrical characteristics of different configurations of a single-walled carbon nanotube with Stone-Wales defects are investigated. The calculation is implemented in the Atomistix ToolKit with Virtual NanoLab program. The current-voltage, dI/dV-characteristics and the density of states of the nanostructures under consideration were calculated. It is shown that the nature of the current flowing through defective carbon nanotubes depends on the extent of the Stone-Wales defects. It was found that a carbon nanotube with two consecutively connected Stone-Wales defects at a bias voltage of ± 2.6 V has a negative differential conductivity of -170 μS. The obtained results can be useful for calculations of new promising electronic devices of nanoelectronics based on a carbon nanotube.

Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si

NASA Astrophysics Data System (ADS)

Persson, C.; Lindefelt, U.; Sernelius, B. E.

1999-10-01

Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.

Photoelectron spectra and biological activity of cinnamic acid derivatives revisited

NASA Astrophysics Data System (ADS)

Novak, Igor; Klasinc, Leo; McGlynn, Sean P.

2018-01-01

The electronic structures of several derivatives of cinnamic acid have been studied by UV photoelectron spectroscopy (UPS) and Green's function quantum chemical calculations. The spectra reveal the presence of dimers in the gas phase for p-coumaric and ferulic acids. The electronic structure analysis has been related to the biological properties of these compounds through the analysis of some structure-activity relationships (SAR).

Thermal conductivity calculation of nano-suspensions using Green-Kubo relations with reduced artificial correlations.

PubMed

Muraleedharan, Murali Gopal; Sundaram, Dilip Srinivas; Henry, Asegun; Yang, Vigor

2017-04-20

The presence of artificial correlations associated with Green-Kubo (GK) thermal conductivity calculations is investigated. The thermal conductivity of nano-suspensions is calculated by equilibrium molecular dynamics (EMD) simulations using GK relations. Calculations are first performed for a single alumina (Al 2 O 3 ) nanoparticle dispersed in a water medium. For a particle size of 1 nm and volume fraction of 9%, results show enhancements as high as 235%, which is much higher than the Maxwell model predictions. When calculations are done with multiple suspended particles, no such anomalous enhancement is observed. This is because the vibrations in alumina crystal can act as low frequency perturbations, which can travel long distances through the surrounding water medium, characterized by higher vibration frequencies. As a result of the periodic boundaries, they re-enter the system resulting in a circular resonance of thermal fluctuations between the alumina particle and its own image, eventually leading to artificial correlations in the heat current autocorrelation function (HCACF), which when integrated yields abnormally high thermal conductivities. Adding more particles presents 'obstacles' with which the fluctuations interact and get dissipated, before they get fed back to the periodic image. A systematic study of the temporal evolution of HCACF indicates that the magnitude and oscillations of artificial correlations decrease substantially with increase in the number of suspended nanoparticles.

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

Spin and charge transport across cobalt/graphene interfaces

NASA Astrophysics Data System (ADS)

Chshiev, Mairbek; Kalitsov, Alan; Mryasov, Oleg

We report ballistic calculations of in-plane and out-of-plane spin and charge transport through graphene attached to the hcp-Co electrodes. Our calculations are based on the Keldysh non-equilibrium Green Function formalism and the tight binding Hamiltonian model tailored to treat both lateral and vertical device configurations. We present results for (i) vertical device that consists of a one-side fluorinated C4F graphene sandwiched between two hcp Co electrodes and (ii) lateral device consisting of pristine graphene/C4F graphene bilayer with two top hcp-Co electrodes Our calculations predict large magnetoresistance with small resistance-area product and significant deviation from sinusoidal behavior of spin transfer torque for the vertical device configuration.

Interpretation of an index of phytoplankton population composition calculated from Remote Airborne Fluorsensor (RAF) data

NASA Technical Reports Server (NTRS)

Farmer, F. H.

1981-01-01

The calculation of indices of phytoplankton population composition from chlorophyll a fluorescence at 685 nm excited by narrow band light at 454 and 539 nm is discussed. The ratio of the fluorescence excited by light of these two wavelengths is a function of the distribution of the phytoplankton between two color groups, designated the golden-brown and the green. The golden-brown group consists of those species which have the highly photosynthetically active carotenoid-chlorophyll-a-protein complexes, i.e. members of the classes Bacillariophyceae, diatoms Dinophyceae, dinoflagellates, and some members of the class Prymnesiophyceae. The green color group consists those species of phytoplankton which apparently lack those complexes, i.e. members of the classes Chlorophyceae, Euglenophyceae, Prasinophyceae, Eustigmatophyceae, Xanthophyceae, and a few members of the Prymnesiophyceae. A few species of phytoplankton appear to have intermediate characteristics, and would apparently belong to neither group. Most of these species are members of the class Cryptophyceae. The composition index for this class is examined in detail.

Insights into colour-tuning of chlorophyll optical response in green plants.

PubMed

Jornet-Somoza, Joaquim; Alberdi-Rodriguez, Joseba; Milne, Bruce F; Andrade, Xavier; Marques, Miguel A L; Nogueira, Fernando; Oliveira, Micael J T; Stewart, James J P; Rubio, Angel

2015-10-28

First-principles calculations within the framework of real-space time-dependent density functional theory have been performed for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorption energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.

Insights into colour-tuning of chlorophyll optical response in green plants

DOE PAGES

Jornet-Somoza, Joaquim; Alberdi-Rodriguez, Joseba; Milne, Bruce F.; ...

2015-07-17

Here, we performed first-principles calculations within the framework of real-space time-dependent density functional theory for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorptionmore » energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.« less

Evaluation of Thymus vulgaris plant extract as an eco-friendly corrosion inhibitor for stainless steel 304 in acidic solution by means of electrochemical impedance spectroscopy, electrochemical noise analysis and density functional theory.

PubMed

Ehsani, A; Mahjani, M G; Hosseini, M; Safari, R; Moshrefi, R; Mohammad Shiri, H

2017-03-15

Inhibition performance of Thymus vulgaris plant leaves extract (thyme) as environmentally friendly (green) inhibitor for the corrosion protection of stainless steel (SS) type 304 in 1.0molL -1 HCl solution was studied by potentiodynamic polarization, electrochemical impedance (EIS) and electrochemical noise measurements (EN) techniques. The EN data were analyzed with FFT technique to make the spectral power density plots. The calculations were performed by MATLAB 2014a software. Geometry optimization and calculation of the structural and electronic properties of the molecular system of inhibitor have been carried out using UB3LYP/6-311++G ∗∗ level. Moreover, the results obtained from electrochemical noise analysis were compared with potentiodynamic polarization and electrochemical impedance spectroscopy. All of the used techniques showed positive effect of green inhibitor with increasing inhibitor concentration. Copyright © 2016 Elsevier Inc. All rights reserved.

A phase coherence approach to estimating the spatial extent of earthquakes

NASA Astrophysics Data System (ADS)

Hawthorne, Jessica C.; Ampuero, Jean-Paul

2016-04-01

We present a new method for estimating the spatial extent of seismic sources. The approach takes advantage of an inter-station phase coherence computation that can identify co-located sources (Hawthorne and Ampuero, 2014). Here, however, we note that the phase coherence calculation can eliminate the Green's function and give high values only if both earthquakes are point sources---if their dimensions are much smaller than the wavelengths of the propagating seismic waves. By examining the decrease in coherence at higher frequencies (shorter wavelengths), we can estimate the spatial extents of the earthquake ruptures. The approach can to some extent be seen as a simple way of identifying directivity or variations in the apparent source time functions recorded at various stations. We apply this method to a set of well-recorded earthquakes near Parkfield, CA. We show that when the signal to noise ratio is high, the phase coherence remains high well above 50 Hz for closely spaced M<1.5 earthquake. The high-frequency phase coherence is smaller for larger earthquakes, suggesting larger spatial extents. The implied radii scale roughly as expected from typical magnitude-corner frequency scalings. We also examine a second source of high-frequency decoherence: spatial variation in the shape of the Green's functions. This spatial decoherence appears to occur on a similar wavelengths as the decoherence associated with the apparent source time functions. However, the variation in Green's functions can be normalized away to some extent by comparing observations at multiple components on a single station, which see the same apparent source time functions.

Longitudinal and bulk viscosities of Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Tankeshwar, K.; Pathak, K. N.; Ranganathan, S.

1996-12-01

Expressions for the longitudinal and bulk viscosities have been derived using Green Kubo formulae involving the time integral of the longitudinal and bulk stress autocorrelation functions. The time evolution of stress autocorrelation functions are determined using the Mori formalism and a memory function which is obtained from the Mori equation of motion. The memory function is of hyperbolic secant form and involves two parameters which are related to the microscopic sum rules of the respective autocorrelation function. We have derived expressions for the zeroth-, second-and fourth- order sum rules of the longitudinal and bulk stress autocorrelation functions. These involve static correlation functions up to four particles. The final expressions for these have been put in a form suitable for numerical calculations using low- order decoupling approximations. The numerical results have been obtained for the sum rules of longitudinal and bulk stress autocorrelation functions. These have been used to calculate the longitudinal and bulk viscosities and time evolution of the longitudinal stress autocorrelation function of the Lennard-Jones fluids over wide ranges of densities and temperatures. We have compared our results with the available computer simulation data and found reasonable agreement.

Urban forests for sustainable urban development

NASA Astrophysics Data System (ADS)

Sundara, Denny M.; Hartono, Djoko M.; Suganda, Emirhadi; Haeruman, S. Herman J.

2017-11-01

This paper explores the development of the urban forest in East Jakarta. By 2030 Jakarta area has a target of 30% green area covering 19,845 hectares, including urban forest covering an area of 4,631 hectares. In 2015, the city forest is only 646 hectares, while the city requires 3,985 hectares of new land Urban forest growth from year to year showed a marked decrease with increasing land area awoke to commercial functions, environmental conditions encourage the development of the city to become unsustainable. This research aims to support sustainable urban development and ecological balance through the revitalization of green areas and urban development. Analytical methods for urban forest area is calculated based on the amount of CO2 that comes from people, vehicles, and industrial. Urban spatial analysis based on satellite image data, using a GIS program is an analysis tool to determine the distribution and growth patterns of green areas. This paper uses a dynamic system model to simulate the conditions of the region against intervention to be performed on potential areas for development of urban forests. The result is a model urban forest area is integrated with a social and economic function to encourage the development of sustainable cities.

The tight binding model study of the role of band filling on the charge gap in graphene-on-substrate in paramagnetic state

NASA Astrophysics Data System (ADS)

Panda, Rudrashish; Sahu, Sivabrata; Rout, G. C.

2017-05-01

We communicate here a tight binding theoretical model study of the band filling effect on the charge gap in graphene-on-substrate. The Hamiltonian consists of nearest neighbor electron hopping and substrate induced gap. Besides this the Coulomb interaction is considered here within mean-field approximation in the paramagnetic limit. The electron occupancies at two sublattices are calculated by Green's function technique and are solved self consistently. Finally the charge gap i.e. Δ ¯=U [ < na > -< nb > ] is calculated and computed numerically. The results are reported.

Perturbative renormalization factors and O(a{sup 2}) corrections for lattice four-fermion operators with improved fermion/gluon actions

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

Constantinou, Martha; Panagopoulos, Haralambos; Skouroupathis, Apostolos

2011-04-01

In this work we calculate the corrections to the amputated Green's functions of four-fermion operators, in 1-loop lattice perturbation theory. One of the novel aspects of our calculations is that they are carried out to second order in the lattice spacing, O(a{sup 2}). We employ the Wilson/clover action for massless fermions (also applicable for the twisted mass action in the chiral limit) and a family of Symanzik improved actions for gluons. Our calculations have been carried out in a general covariant gauge. Results have been obtained for several popular choices of values for the Symanzik coefficients (Plaquette, Tree-level Symanzik, Iwasaki,more » TILW and DBW2 action). While our Green's function calculations regard any pointlike four-fermion operators which do not mix with lower dimension ones, we pay particular attention to {Delta}F=2 operators, both parity conserving and parity violating (F stands for flavor: S, C, B). By appropriately projecting those bare Green's functions we compute the perturbative renormalization constants for a complete basis of four-fermion operators and we study their mixing pattern. For some of the actions considered here, even O(a{sup 0}) results did not exist in the literature to date. The correction terms which we calculate (along with our previous O(a{sup 2}) calculation of Z{sub {Psi}}[M. Constantinou, V. Lubicz, H. Panagopoulos, and F. Stylianou, J. High Energy Phys. 10 (2009) 064.][M. Constantinou, P. Dimopoulos, R. Frezzotti, G. Herdoiza, K. Jansen, V. Lubicz, H. Panagopoulos, G. C. Rossi, S. Simula, F. Stylianou, and A. Vladikas, J. High Energy Phys. 08 (2010) 068.][C. Alexandrou, M. Constantinou, T. Korzec, H. Panagopoulos, and F. Stylianou (unpublished).]) are essential ingredients for minimizing the lattice artifacts which are present in nonperturbative evaluations of renormalization constants with the RI{sup '}-MOM method. Our perturbative results, for the matrix elements of {Delta}F=2 operators and for the corresponding renormalization matrices, depend on a large number of parameters: coupling constant, number of colors, lattice spacing, external momentum, clover parameter, Symanzik coefficients, gauge parameter. To make these results most easily accessible to the reader, we have included them in the distribution package of this paper, as an ASCII file named: 4-fermi.m; the file is best perused as Mathematica input. The main results of this work have been applied to improve nonperturbative estimates of the B{sub K}-parameter in N{sub F}=2 twisted mass lattice QCD [M. Constantinou, P. Dimopoulos, R. Frezzotti, K. Jansen, V. Gimenez, V. Lubicz, F. Mescia, H. Panagopoulos, M. Papinutto, G. C. Rossi, S. Simula, A. Skouroupathis, F. Stylianou, and A. Vladikas, arXiv:1009.5606.].« less

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

Rosales-Zarate, Laura E. C.; Drummond, P. D.

We calculate the quantum Renyi entropy in a phase-space representation for either fermions or bosons. This can also be used to calculate purity and fidelity, or the entanglement between two systems. We show that it is possible to calculate the entropy from sampled phase-space distributions in normally ordered representations, although this is not possible for all quantum states. We give an example of the use of this method in an exactly soluble thermal case. The quantum entropy cannot be calculated at all using sampling methods in classical symmetric (Wigner) or antinormally ordered (Husimi) phase spaces, due to inner-product divergences. Themore » preferred method is to use generalized Gaussian phase-space methods, which utilize a distribution over stochastic Green's functions. We illustrate this approach by calculating the reduced entropy and entanglement of bosonic or fermionic modes coupled to a time-evolving, non-Markovian reservoir.« less

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Investigation on preferably oriented abnormal growth of CdSe nanorods along (0002) plane synthesized by henna leaf extract-mediated green synthesis

NASA Astrophysics Data System (ADS)

Iyyappa Rajan, P.; Judith Vijaya, J.; Jesudoss, S. K.; Kaviyarasu, K.; Lee, Seung-Cheol; John Kennedy, L.; Jothiramalingam, R.; Al-Lohedan, Hamad A.; Mahamad Abdullah, M.

2018-03-01

The theme of this work is to highlight the significance of green plant extracts in the synthesis of nanostructures. In asserting this statement, herein, we report our obtained results on the synthesis of hexagonal CdSe nanorods preferably oriented along (0002) plane through henna leaf extract-mediated reaction along with a discussion about the structural, morphological and optical properties of the synthesized nanorods. The possible mechanism for the synthesis of CdSe nanorods was explored. The formation of nanorods along (0002) plane was confirmed by the relatively high intensity of the (0002) peak in X-ray diffraction pattern. To account for the experimentally realistic condition, we have calculated the surface energies of hexagonal CdSe surface slabs along the low indexed (0002), (10 1 ¯ 0 ) and (11 2 ¯ 0 ) plane surfaces using density functional theory approach and the calculated surface energy value for (0002) surface is 802.7 mJ m-2, which is higher than (11 2 ¯ 0 ) and (10 1 ¯ 0 ) surfaces. On realizing the calculated surface energies of these slabs, we determined that the combination of (11 2 ¯ 0 ) and (10 1 ¯ 0 ) planes with lower surface energies will lead to the formation of CdSe nanorods growth along (0002) orientation. Finally, we argue that the design of new greener route for the synthesis of novel functional nanomaterials is highly desired.

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Maiti, Amitesh; Anantram, M. P.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

Adjoint method and runaway electron avalanche

DOE PAGES

Liu, Chang; Brennan, Dylan P.; Boozer, Allen H.; ...

2016-12-16

The adjoint method for the study of runaway electron dynamics in momentum space Liu et al (2016 Phys. Plasmas 23 010702) is rederived using the Green's function method, for both the runaway probability function (RPF) and the expected loss time (ELT). The RPF and ELT obtained using the adjoint method are presented, both with and without the synchrotron radiation reaction force. In conclusion, the adjoint method is then applied to study the runaway electron avalanche. Both the critical electric field and the growth rate for the avalanche are calculated using this fast and novel approach.

Toolkit of Available EPA Green Infrastructure Modeling ...

EPA Pesticide Factsheets

This webinar will present a toolkit consisting of five EPA green infrastructure models and tools, along with communication material. This toolkit can be used as a teaching and quick reference resource for use by planners and developers when making green infrastructure implementation decisions. It can also be used for low impact development design competitions. Models and tools included: Green Infrastructure Wizard (GIWiz), Watershed Management Optimization Support Tool (WMOST), Visualizing Ecosystem Land Management Assessments (VELMA) Model, Storm Water Management Model (SWMM), and the National Stormwater Calculator (SWC). This webinar will present a toolkit consisting of five EPA green infrastructure models and tools, along with communication material. This toolkit can be used as a teaching and quick reference resource for use by planners and developers when making green infrastructure implementation decisions. It can also be used for low impact development design competitions. Models and tools included: Green Infrastructure Wizard (GIWiz), Watershed Management Optimization Support Tool (WMOST), Visualizing Ecosystem Land Management Assessments (VELMA) Model, Storm Water Management Model (SWMM), and the National Stormwater Calculator (SWC).

Simulation of vertical dynamic vehicle-track interaction in a railway crossing using Green's functions

NASA Astrophysics Data System (ADS)

Li, X.; Torstensson, P. T.; Nielsen, J. C. O.

2017-12-01

Vertical dynamic vehicle-track interaction in the through route of a railway crossing is simulated in the time domain based on a Green's function approach for the track in combination with an implementation of Kalker's variational method to solve the non-Hertzian, and potentially multiple, wheel-rail contact. The track is described by a linear, three-dimensional and non-periodic finite element model of a railway turnout accounting for the variations in rail cross-sections and sleeper lengths, and including baseplates and resilient elements. To reduce calculation time due to the complexity of the track model, involving a large number of elements and degrees-of-freedom, a complex-valued modal superposition with a truncated mode set is applied before the impulse response functions are calculated at various positions along the crossing panel. The variation in three-dimensional contact geometry of the crossing and wheel is described by linear surface elements. In each time step of the contact detection algorithm, the lateral position of the wheelset centre is prescribed but the contact positions on wheel and rail are not, allowing for an accurate prediction of the wheel transition between wing rail and crossing rail. The method is demonstrated by calculating the wheel-rail impact load and contact stress distribution for a nominal S1002 wheel profile passing over a nominal crossing geometry. A parameter study is performed to determine the influence of vehicle speed, rail pad stiffness, lateral wheelset position and wheel profile on the impact load generated at the crossing. It is shown that the magnitude of the impact load is more influenced the wheel-rail contact geometry than by the selection of rail pad stiffness.

Green's Functions from Real-Time Bold-Line Monte Carlo Calculations: Spectral Properties of the Nonequilibrium Anderson Impurity Model

NASA Astrophysics Data System (ADS)

Cohen, Guy; Gull, Emanuel; Reichman, David R.; Millis, Andrew J.

2014-04-01

The nonequilibrium spectral properties of the Anderson impurity model with a chemical potential bias are investigated within a numerically exact real-time quantum Monte Carlo formalism. The two-time correlation function is computed in a form suitable for nonequilibrium dynamical mean field calculations. Additionally, the evolution of the model's spectral properties are simulated in an alternative representation, defined by a hypothetical but experimentally realizable weakly coupled auxiliary lead. The voltage splitting of the Kondo peak is confirmed and the dynamics of its formation after a coupling or gate quench are studied. This representation is shown to contain additional information about the dot's population dynamics. Further, we show that the voltage-dependent differential conductance gives a reasonable qualitative estimate of the equilibrium spectral function, but significant qualitative differences are found including incorrect trends and spurious temperature dependent effects.

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

PubMed

Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher; Karshenas, Cyrus; Rabani, Eran; Baer, Roi

2014-08-15

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

An efficient formulation of Krylov's prediction model for train induced vibrations based on the dynamic reciprocity theorem.

PubMed

Degrande, G; Lombaert, G

2001-09-01

In Krylov's analytical prediction model, the free field vibration response during the passage of a train is written as the superposition of the effect of all sleeper forces, using Lamb's approximate solution for the Green's function of a halfspace. When this formulation is extended with the Green's functions of a layered soil, considerable computational effort is required if these Green's functions are needed in a wide range of source-receiver distances and frequencies. It is demonstrated in this paper how the free field response can alternatively be computed, using the dynamic reciprocity theorem, applied to moving loads. The formulation is based on the response of the soil due to the moving load distribution for a single axle load. The equations are written in the wave-number-frequency domain, accounting for the invariance of the geometry in the direction of the track. The approach allows for a very efficient calculation of the free field vibration response, distinguishing the quasistatic contribution from the effect of the sleeper passage frequency and its higher harmonics. The methodology is validated by means of in situ vibration measurements during the passage of a Thalys high-speed train on the track between Brussels and Paris. It is shown that the model has good predictive capabilities in the near field at low and high frequencies, but underestimates the response in the midfrequency band.

On understanding the relationship between structure in the potential surface and observables in classical dynamics: A functional sensitivity analysis approach

NASA Astrophysics Data System (ADS)

Judson, Richard S.; Rabitz, Herschel

1987-04-01

The relationship between structure in the potential surface and classical mechanical observables is examined by means of functional sensitivity analysis. Functional sensitivities provide maps of the potential surface, highlighting those regions that play the greatest role in determining the behavior of observables. A set of differential equations for the sensitivities of the trajectory components are derived. These are then solved using a Green's function method. It is found that the sensitivities become singular at the trajectory turning points with the singularities going as η-3/2, with η being the distance from the nearest turning point. The sensitivities are zero outside of the energetically and dynamically allowed region of phase space. A second set of equations is derived from which the sensitivities of observables can be directly calculated. An adjoint Green's function technique is employed, providing an efficient method for numerically calculating these quantities. Sensitivity maps are presented for a simple collinear atom-diatom inelastic scattering problem and for two Henon-Heiles type Hamiltonians modeling intramolecular processes. It is found that the positions of the trajectory caustics in the bound state problem determine regions of the highest potential surface sensitivities. In the scattering problem (which is impulsive, so that ``sticky'' collisions did not occur), the positions of the turning points of the individual trajectory components determine the regions of high sensitivity. In both cases, these lines of singularities are superimposed on a rich background structure. Most interesting is the appearance of classical interference effects. The interference features in the sensitivity maps occur most noticeably where two or more lines of turning points cross. The important practical motivation for calculating the sensitivities derives from the fact that the potential is a function, implying that any direct attempt to understand how local potential regions affect the behavior of the observables by repeatedly and systematically altering the potential will be prohibitively expensive. The functional sensitivity method enables one to perform this analysis at a fraction of the computational labor required for the direct method.

Spectral properties of four-time fermionic Green's functions

DOE PAGES

Shvaika, A. M.

2016-09-01

The spectral relations for the four-time fermionic Green's functions are derived in the most general case. The terms which correspond to the zero-frequency anomalies, known before only for the bosonic Green's functions, are separated and their connection with the second cumulants of the Boltzmann distribution function is elucidated. Furthermore, the high-frequency expansions of the four-time fermionic Green's functions are provided for different directions in the frequency space.

Spectral properties of four-time fermionic Green's functions

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

Shvaika, A. M.

The spectral relations for the four-time fermionic Green's functions are derived in the most general case. The terms which correspond to the zero-frequency anomalies, known before only for the bosonic Green's functions, are separated and their connection with the second cumulants of the Boltzmann distribution function is elucidated. Furthermore, the high-frequency expansions of the four-time fermionic Green's functions are provided for different directions in the frequency space.

Modeling and Circumventing the Effect of Sediments and Water Column on Receiver Functions

NASA Astrophysics Data System (ADS)

Audet, P.

2017-12-01

Teleseismic P-wave receiver functions are routinely used to resolve crust and mantle structure in various geologic settings. Receiver functions are approximations to the Earth's Green's functions and are composed of various scattered phase arrivals, depending on the complexity of the underlying Earth structure. For simple structure, the dominant arrivals (converted and back-scattered P-to-S phases) are well separated in time and can be reliably used in estimating crustal velocity structure. In the presence of sedimentary layers, strong reverberations typically produce high-amplitude oscillations that contaminate the early part of the wave train and receiver functions can be difficult to interpret in terms of underlying structure. The effect of a water column also limits the interpretability of under-water receiver functions due to the additional acoustic wave propagating within the water column that can contaminate structural arrivals. We perform numerical modeling of teleseismic Green's functions and receiver functions using a reflectivity technique for a range of Earth models that include thin sedimentary layers and overlying water column. These modeling results indicate that, as expected, receiver functions are difficult to interpret in the presence of sediments, but the contaminating effect of the water column is dependent on the thickness of the water layer. To circumvent these effects and recover source-side structure, we propose using an approach based on transfer function modeling that bypasses receiver functions altogether and estimates crustal properties directly from the waveforms (Frederiksen and Delayney, 2015). Using this approach, reasonable assumptions about the properties of the sedimentary layer can be included in forward calculations of the Green's functions that are convolved with radial waveforms to predict vertical waveforms. Exploration of model space using Monte Carlo-style search and least-square waveform misfits can be performed to estimate any model parameter of interest, including those of the sedimentary or water layer. We show how this method can be applied to OBS data using broadband stations from the Cascadia Initiative to recover oceanic plate structure.

Surface Green's function of a piezoelectric half-space.

PubMed

Laude, Vincent; Jerez-Hanckes, Carlos F; Ballandras, Sylvain

2006-02-01

The computation of the two-dimensional harmonic spatial-domain Green's function at the surface of a piezoelectric half-space is discussed. Starting from the known form of the Green's function expressed in the spectral domain, the singular contributions are isolated and treated separately. It is found that the surface acoustic wave contributions (i.e., poles in the spectral Green's function) give rise to an anisotropic generalization of the Hankel function H0(2), the spatial Green's function for the scalar two-dimensional wave equation. The asymptotic behavior at infinity and at the origin (for the electrostatic contribution) also are explicitly treated. The remaining nonsingular part of the spectral Green's function is obtained numerically by a combination of fast Fourier transform and quadrature. Illustrations are given in the case of a substrate of Y-cut lithium niobate.

The Sternheimer-GW method and the spectral signatures of plasmonic polarons

NASA Astrophysics Data System (ADS)

Giustino, Feliciano

During the past three decades the GW method has emerged among the most promising electronic structure techniques for predictive calculations of quasiparticle band structures. In order to simplify the GW work-flow while at the same time improving the calculation accuracy, we developed the Sternheimer-GW method. In Sternheimer-GW both the screened Coulomb interaction and the electron Green's function are evaluated by using exclusively occupied Kohn-Sham states, as in density-functional perturbation theory. In this talk I will review the basics of Sternheimer-GW, and I will discuss two recent applications to semiconductors and superconductors. In the case of semiconductors we calculated complete energy- and momentum-resolved spectral functions by combining Sternheimer-GW with the cumulant expansion approach. This study revealed the existence of band structure replicas which arise from electron-plasmon interactions. In the case of superconductors we calculated the Coulomb pseudo-potential from first principles, and combined this approach with the Eliashberg theory of the superconducting critical temperature. This work was supported by the Leverhulme Trust (RL-2012-001), the European Research Council (EU FP7/ERC 239578), the UK Engineering and Physical Sciences Research Council (EP/J009857/1), and the Graphene Flagship (EU FP7/604391).

Shear Elasticity and Shear Viscosity Imaging in Soft Tissue

NASA Astrophysics Data System (ADS)

Yang, Yiqun

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

The influence of bubble populations generated under windy conditions on the blue-green light transmission in the upper ocean: An exploratory approach

NASA Astrophysics Data System (ADS)

Wang, Chengan; Tan, Jianyu; Lai, Qingzhi

2016-12-01

The “blue-green window” in the ocean plays an important role in functions such as communication between vessels, underwater target identification, and remote sensing. In this study, the transmission process of blue-green light in the upper ocean is analyzed numerically using the Monte Carlo method. First, the effect of total number of photons on the numerical results is evaluated, and the most favorable number is chosen to ensure accuracy without excessive costs for calculation. Then, the physical and mathematical models are constructed. The rough sea surface is generated under windy conditions and the transmission signals are measured in the far field. Therefore, it can be conceptualized as a 1D slab with a rough boundary surface. Under windy conditions, these bubbles form layers that are horizontally homogeneous and decay exponentially with depth under the influence of gravity. The effects of bubble populations on the process of blue-green light transmission at different wind speeds, wavelengths, angle of incidence and chlorophyll-a concentrations are studied for both air-incident and water-incident cases. The results of this study indicate that the transmission process of blue-green light is significantly influenced by bubbles under high wind-speed conditions.

Soak Up the Rain New England Webinar Series: National Stormwater Calculator

EPA Science Inventory

Presenters will provide an introduction to the most recent EPA green infrastructure tools to R1 stakeholders; and their use in making decisions about implementing green infrastructure. We will discuss structuring your green infrastructure decision, finding appropriate information...

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

Yanai, Takeshi; Fann, George I.; Beylkin, Gregory

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

Crustal wavespeed structure of North Texas and Oklahoma based on ambient noise cross-correlation functions and adjoint tomography

NASA Astrophysics Data System (ADS)

Zhu, Hejun

2018-04-01

Recently, seismologists observed increasing seismicity in North Texas and Oklahoma. Based on seismic observations and other geophysical measurements, numerous studies suggested links between the increasing seismicity and wastewater injection during unconventional oil and gas exploration. To better monitor seismic events and investigate their triggering mechanisms, we need an accurate 3D crustal wavespeed model for the study region. Considering the uneven distribution of earthquakes in this area, seismic tomography with local earthquake records have difficulties achieving even illumination. To overcome this limitation, in this study, ambient noise cross-correlation functions are used to constrain subsurface variations in wavespeeds. I use adjoint tomography to iteratively fit frequency-dependent phase differences between observed and predicted band-limited Green's functions. The spectral-element method is used to numerically calculate the band-limited Green's functions and the adjoint method is used to calculate misfit gradients with respect to wavespeeds. Twenty five preconditioned conjugate gradient iterations are used to update model parameters and minimize data misfits. Features in the new crustal model TO25 correlates well with geological provinces in the study region, including the Llano uplift, the Anadarko basin and the Ouachita orogenic front, etc. In addition, there are relatively good correlations between seismic results with gravity and magnetic observations. This new crustal model can be used to better constrain earthquake source parameters in North Texas and Oklahoma, such as epicenter location as well as moment tensor solutions, which are important for investigating triggering mechanisms between these induced earthquakes and unconventional oil and gas exploration activities.

The Determination of the Large-Scale Circulation of the Pacific Ocean from Satellite Altimetry using Model Green's Functions

NASA Technical Reports Server (NTRS)

Stammer, Detlef; Wunsch, Carl

1996-01-01

A Green's function method for obtaining an estimate of the ocean circulation using both a general circulation model and altimetric data is demonstrated. The fundamental assumption is that the model is so accurate that the differences between the observations and the model-estimated fields obey a linear dynamics. In the present case, the calculations are demonstrated for model/data differences occurring on very a large scale, where the linearization hypothesis appears to be a good one. A semi-automatic linearization of the Bryan/Cox general circulation model is effected by calculating the model response to a series of isolated (in both space and time) geostrophically balanced vortices. These resulting impulse responses or 'Green's functions' then provide the kernels for a linear inverse problem. The method is first demonstrated with a set of 'twin experiments' and then with real data spanning the entire model domain and a year of TOPEX/POSEIDON observations. Our present focus is on the estimate of the time-mean and annual cycle of the model. Residuals of the inversion/assimilation are largest in the western tropical Pacific, and are believed to reflect primarily geoid error. Vertical resolution diminishes with depth with 1 year of data. The model mean is modified such that the subtropical gyre is weakened by about 1 cm/s and the center of the gyre shifted southward by about 10 deg. Corrections to the flow field at the annual cycle suggest that the dynamical response is weak except in the tropics, where the estimated seasonal cycle of the low-latitude current system is of the order of 2 cm/s. The underestimation of observed fluctuations can be related to the inversion on the coarse spatial grid, which does not permit full resolution of the tropical physics. The methodology is easily extended to higher resolution, to use of spatially correlated errors, and to other data types.

Kubo formulas for the shear and bulk viscosity relaxation times and the scalar field theory shear τπ calculation

NASA Astrophysics Data System (ADS)

Czajka, Alina; Jeon, Sangyong

2017-06-01

In this paper we provide a quantum field theoretical study on the shear and bulk relaxation times. First, we find Kubo formulas for the shear and the bulk relaxation times, respectively. They are found by examining response functions of the stress-energy tensor. We use general properties of correlation functions and the gravitational Ward identity to parametrize analytical structures of the Green functions describing both sound and diffusion mode. We find that the hydrodynamic limits of the real parts of the respective energy-momentum tensor correlation functions provide us with the method of computing both the shear and bulk viscosity relaxation times. Next, we calculate the shear viscosity relaxation time using the diagrammatic approach in the Keldysh basis for the massless λ ϕ4 theory. We derive a respective integral equation which enables us to compute η τπ and then we extract the shear relaxation time. The relaxation time is shown to be inversely related to the thermal width as it should be.

Quantum Monte Carlo calculations of weak transitions in A = 6 – 10 nuclei

DOE PAGES

Pastore, S.; Baroni, A.; Carlson, J.; ...

2018-02-26

{\\it Ab initio} calculations of the Gamow-Teller (GT) matrix elements in themore » $$\\beta$$ decays of $^6$He and $$^{10}$$C and electron captures in $^7$Be are carried out using both variational and Green's function Monte Carlo wave functions obtained from the Argonne $$v_{18}$$ two-nucleon and Illinois-7 three-nucleon interactions, and axial many-body currents derived from either meson-exchange phenomenology or chiral effective field theory. The agreement with experimental data is excellent for the electron captures in $^7$Be, while theory overestimates the $^6$He and $$^{10}$$C data by $$\\sim 2\\%$$ and $$\\sim 10\\%$$, respectively. We show that for these systems correlations in the nuclear wave functions are crucial to explain the data, while many-body currents increase by $$\\sim 2$$--$$3\\%$$ the one-body GT contributions. These findings suggest that the longstanding $$g_A$$-problem, {\\it i.e.}, the systematic overprediction ($$\\sim 20 \\%$$ in $$A\\le 18$$ nuclei) of GT matrix elements in shell-model calculations, may be resolved, at least partially, by correlation effects.« less

Microwave emulations and tight-binding calculations of transport in polyacetylene

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Franco-Villafañe, John A.; Ortiz, Yenni P.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we take into account the different electronic couplings due to the double bonds leading to coupled dimer chains. The relative coupling constants are adjusted by DFT calculations. For sufficiently long chains a transport band gap is observed if the double bonds are present, whereas for identical couplings no band gap opens. The band gap can be observed also in relatively short chains, if additional edge atoms are absent, which cause strong resonance peaks within the band gap. The experimental results are in agreement with our tight-binding calculations using the nonequilibrium Green's function method. The tight-binding calculations show that it is crucial to include third nearest neighbor couplings to obtain the gap in the cis-polyacetylene.

A single-sided homogeneous Green's function representation for holographic imaging, inverse scattering, time-reversal acoustics and interferometric Green's function retrieval

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; Thorbecke, Jan; van der Neut, Joost

2016-04-01

Green's theorem plays a fundamental role in a diverse range of wavefield imaging applications, such as holographic imaging, inverse scattering, time-reversal acoustics and interferometric Green's function retrieval. In many of those applications, the homogeneous Green's function (i.e. the Green's function of the wave equation without a singularity on the right-hand side) is represented by a closed boundary integral. In practical applications, sources and/or receivers are usually present only on an open surface, which implies that a significant part of the closed boundary integral is by necessity ignored. Here we derive a homogeneous Green's function representation for the common situation that sources and/or receivers are present on an open surface only. We modify the integrand in such a way that it vanishes on the part of the boundary where no sources and receivers are present. As a consequence, the remaining integral along the open surface is an accurate single-sided representation of the homogeneous Green's function. This single-sided representation accounts for all orders of multiple scattering. The new representation significantly improves the aforementioned wavefield imaging applications, particularly in situations where the first-order scattering approximation breaks down.

A WENO-solver combined with adaptive momentum discretization for the Wigner transport equation and its application to resonant tunneling diodes

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

Dorda, Antonius, E-mail: dorda@tugraz.at; Schürrer, Ferdinand, E-mail: ferdinand.schuerrer@tugraz.at

2015-03-01

We present a novel numerical scheme for the deterministic solution of the Wigner transport equation, especially suited to deal with situations in which strong quantum effects are present. The unique feature of the algorithm is the expansion of the Wigner function in local basis functions, similar to finite element or finite volume methods. This procedure yields a discretization of the pseudo-differential operator that conserves the particle density on arbitrarily chosen grids. The high flexibility in refining the grid spacing together with the weighted essentially non-oscillatory (WENO) scheme for the advection term allows for an accurate and well-resolved simulation of themore » phase space dynamics. A resonant tunneling diode is considered as test case and a detailed convergence study is given by comparing the results to a non-equilibrium Green's functions calculation. The impact of the considered domain size and of the grid spacing is analyzed. The obtained convergence of the results towards a quasi-exact agreement of the steady state Wigner and Green's functions computations demonstrates the accuracy of the scheme, as well as the high flexibility to adjust to different physical situations.« less

A WENO-solver combined with adaptive momentum discretization for the Wigner transport equation and its application to resonant tunneling diodes

PubMed Central

Dorda, Antonius; Schürrer, Ferdinand

2015-01-01

We present a novel numerical scheme for the deterministic solution of the Wigner transport equation, especially suited to deal with situations in which strong quantum effects are present. The unique feature of the algorithm is the expansion of the Wigner function in local basis functions, similar to finite element or finite volume methods. This procedure yields a discretization of the pseudo-differential operator that conserves the particle density on arbitrarily chosen grids. The high flexibility in refining the grid spacing together with the weighted essentially non-oscillatory (WENO) scheme for the advection term allows for an accurate and well-resolved simulation of the phase space dynamics. A resonant tunneling diode is considered as test case and a detailed convergence study is given by comparing the results to a non-equilibrium Green's functions calculation. The impact of the considered domain size and of the grid spacing is analyzed. The obtained convergence of the results towards a quasi-exact agreement of the steady state Wigner and Green's functions computations demonstrates the accuracy of the scheme, as well as the high flexibility to adjust to different physical situations. PMID:25892748

A WENO-solver combined with adaptive momentum discretization for the Wigner transport equation and its application to resonant tunneling diodes.

PubMed

Dorda, Antonius; Schürrer, Ferdinand

2015-03-01

We present a novel numerical scheme for the deterministic solution of the Wigner transport equation, especially suited to deal with situations in which strong quantum effects are present. The unique feature of the algorithm is the expansion of the Wigner function in local basis functions, similar to finite element or finite volume methods. This procedure yields a discretization of the pseudo-differential operator that conserves the particle density on arbitrarily chosen grids. The high flexibility in refining the grid spacing together with the weighted essentially non-oscillatory (WENO) scheme for the advection term allows for an accurate and well-resolved simulation of the phase space dynamics. A resonant tunneling diode is considered as test case and a detailed convergence study is given by comparing the results to a non-equilibrium Green's functions calculation. The impact of the considered domain size and of the grid spacing is analyzed. The obtained convergence of the results towards a quasi-exact agreement of the steady state Wigner and Green's functions computations demonstrates the accuracy of the scheme, as well as the high flexibility to adjust to different physical situations.

Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains

NASA Astrophysics Data System (ADS)

Grüning, M.; Gritsenko, O. V.; Baerends, E. J.

2002-04-01

An approximate Kohn-Sham (KS) exchange potential vxσCEDA is developed, based on the common energy denominator approximation (CEDA) for the static orbital Green's function, which preserves the essential structure of the density response function. vxσCEDA is an explicit functional of the occupied KS orbitals, which has the Slater vSσ and response vrespσCEDA potentials as its components. The latter exhibits the characteristic step structure with "diagonal" contributions from the orbital densities |ψiσ|2, as well as "off-diagonal" ones from the occupied-occupied orbital products ψiσψj(≠1)σ*. Comparison of the results of atomic and molecular ground-state CEDA calculations with those of the Krieger-Li-Iafrate (KLI), exact exchange (EXX), and Hartree-Fock (HF) methods show, that both KLI and CEDA potentials can be considered as very good analytical "closure approximations" to the exact KS exchange potential. The total CEDA and KLI energies nearly coincide with the EXX ones and the corresponding orbital energies ɛiσ are rather close to each other for the light atoms and small molecules considered. The CEDA, KLI, EXX-ɛiσ values provide the qualitatively correct order of ionizations and they give an estimate of VIPs comparable to that of the HF Koopmans' theorem. However, the additional off-diagonal orbital structure of vxσCEDA appears to be essential for the calculated response properties of molecular chains. KLI already considerably improves the calculated (hyper)polarizabilities of the prototype hydrogen chains Hn over local density approximation (LDA) and standard generalized gradient approximations (GGAs), while the CEDA results are definitely an improvement over the KLI ones. The reasons of this success are the specific orbital structures of the CEDA and KLI response potentials, which produce in an external field an ultranonlocal field-counteracting exchange potential.

I-V characteristics of graphene nanoribbon/h-BN heterojunctions and resonant tunneling.

PubMed

Wakai, Taiga; Sakamoto, Shoichi; Tomiya, Mitsuyoshi

2018-07-04

We present the first principle calculations of the electrical properties of graphene sheet/h-BN heterojunction (GS/h-BN) and 11-armchair graphene nanoribbon/h-BN heterojunction (11-AGNR/h-BN), which are carried out using the density functional theory (DFT) method and the non-equilibrium Green's function (NEGF) technique. Since 11-AGNR belongs to the conductive (3n-1)-family of AGNR, both are metallic nanomaterials with two transverse arrays of h-BN, which is a wide-gap semi-conductor. The two h-BN arrays act as double barriers. The transmission functions (TF) and I-[Formula: see text] characteristics of GS/h-BN and 11-AGNR/h-BN are calculated by DFT and NEGF, and they show that quantum double barrier tunneling occurs. The TF becomes very spiky in both materials, and it leads to step-wise I-[Formula: see text] characteristics rather than negative resistance, which is the typical behavior of double barriers in semiconductors. The results of our first principle calculations are also compared with 1D Dirac equation model for the double barrier system. The model explains most of the peaks of the transmission functions nearby the Fermi energy quite well. They are due to quantum tunneling.

Three-point Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2016-11-01

A review of familiar results of the three-point Green functions of currents in the odd-intrinsic parity sector of QCD is presented. Such Green functions include very well-known examples of VVP, VAS or AAP correlators. We also shortly present some of the new results for VVA and AAA Green functions with a discussion of their high-energy behaviour and its relation to the QCD condensates.

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

DOE PAGES

Yanai, Takeshi; Fann, George I.; Beylkin, Gregory; ...

2015-02-25

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using amore » numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2, Be, N 2, H 2O, and C 2H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.« less

Electron- and photon-impact ionization of furfural

NASA Astrophysics Data System (ADS)

Jones, D. B.; Ali, E.; Nixon, K. L.; Limão-Vieira, P.; Hubin-Franskin, M.-J.; Delwiche, J.; Ning, C. G.; Colgan, J.; Murray, A. J.; Madison, D. H.; Brunger, M. J.

2015-11-01

The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green's function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a' highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.

Body and Surface Wave Modeling of Observed Seismic Events

DTIC Science & Technology

1981-04-30

are commonly used and the third is a modification of a test of the representation theorem. All three give similar results for explosions in an NTS...order to better understand the Ms-Yield relationship for underground nuclear explosions , we need to be able to predict quantitatively the effects of...half-space Green’s functions, previously obtained, to calculate far-field Rayleigh waves from explosions . Consider a point explosion at h. (Figure 1

Photoelectron spectra and biological activity of cinnamic acid derivatives revisited.

PubMed

Novak, Igor; Klasinc, Leo; McGlynn, Sean P

2018-01-15

The electronic structures of several derivatives of cinnamic acid have been studied by UV photoelectron spectroscopy (UPS) and Green's function quantum chemical calculations. The spectra reveal the presence of dimers in the gas phase for p-coumaric and ferulic acids. The electronic structure analysis has been related to the biological properties of these compounds through the analysis of some structure-activity relationships (SAR). Copyright © 2017 Elsevier B.V. All rights reserved.

Steep Turn On/Off Green Tunnel Transistors

DTIC Science & Technology

2010-12-17

S. Cristoloveanu, D. Mariolle, D. Fraboulet, S. Deleonibus, “Lateral interband tunneling transistor in silicon-on-insulator," Applied Physics...concept of time dependant perturbation theory and Fermi’s Golden Rule (shown in Eq. (2.1) to calculate the transition rate of carriers tunneling into...E     (2.2) This equation shows that the functional form for the band-to-band tunneling rate has an exponential dependence on electric field

Sensitivity analysis of discrete structural systems: A survey

NASA Technical Reports Server (NTRS)

Adelman, H. M.; Haftka, R. T.

1984-01-01

Methods for calculating sensitivity derivatives for discrete structural systems are surveyed, primarily covering literature published during the past two decades. Methods are described for calculating derivatives of static displacements and stresses, eigenvalues and eigenvectors, transient structural response, and derivatives of optimum structural designs with respect to problem parameters. The survey is focused on publications addressed to structural analysis, but also includes a number of methods developed in nonstructural fields such as electronics, controls, and physical chemistry which are directly applicable to structural problems. Most notable among the nonstructural-based methods are the adjoint variable technique from control theory, and the Green's function and FAST methods from physical chemistry.

Toolkit of Available EPA Green Infrastructure Modeling Software. National Stormwater Calculator

EPA Science Inventory

This webinar will present a toolkit consisting of five EPA green infrastructure models and tools, along with communication material. This toolkit can be used as a teaching and quick reference resource for use by planners and developers when making green infrastructure implementat...

A theory for the radiation of magnetohydrodynamic surface waves and body waves into the solar corona

NASA Technical Reports Server (NTRS)

Davila, Joseph M.

1988-01-01

The Green's function for the slab coronal hole is obtained explicitly. The Fourier integral representation for the radiated field inside and outside the coronal hole waveguide is obtained. The radiated field outside the coronal hole is calculated using the method of steepest descents. It is shown that the radiated field can be written as the sum of two contributions: (1) a contribution from the integral along the steepest descent path and (2) a contribution from all the poles of the integrand between the path of the original integral and the steepest descent path. The free oscillations of the waveguide can be associated with the pole contributions in the steepest descent representation for the Green's function. These pole contributions are essentially generalized surface waves with a maximum amplitude near the interface which separates the plasma inside the coronal hole from the surrounding background corona. The path contribution to the integral is essentially the power radiated in body waves.

A Radiation Chemistry Code Based on the Green's Function of the Diffusion Equation

NASA Technical Reports Server (NTRS)

Plante, Ianik; Wu, Honglu

2014-01-01

Stochastic radiation track structure codes are of great interest for space radiation studies and hadron therapy in medicine. These codes are used for a many purposes, notably for microdosimetry and DNA damage studies. In the last two decades, they were also used with the Independent Reaction Times (IRT) method in the simulation of chemical reactions, to calculate the yield of various radiolytic species produced during the radiolysis of water and in chemical dosimeters. Recently, we have developed a Green's function based code to simulate reversible chemical reactions with an intermediate state, which yielded results in excellent agreement with those obtained by using the IRT method. This code was also used to simulate and the interaction of particles with membrane receptors. We are in the process of including this program for use with the Monte-Carlo track structure code Relativistic Ion Tracks (RITRACKS). This recent addition should greatly expand the capabilities of RITRACKS, notably to simulate DNA damage by both the direct and indirect effect.

Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach

NASA Astrophysics Data System (ADS)

Refaely-Abramson, Sivan; da Jornada, Felipe H.; Louie, Steven G.; Neaton, Jeffrey B.

2017-12-01

We develop a new first-principles approach to predict and understand rates of singlet fission with an ab initio Green's-function formalism based on many-body perturbation theory. Starting with singlet and triplet excitons computed from a G W plus Bethe-Salpeter equation approach, we calculate the exciton-biexciton coupling to lowest order in the Coulomb interaction, assuming a final state consisting of two noninteracting spin-correlated triplets with finite center-of-mass momentum. For crystalline pentacene, symmetries dictate that the only purely Coulombic fission decay process from a bright singlet state requires a final state consisting of two inequivalent nearly degenerate triplets of nonzero, equal and opposite, center-of-mass momenta. For such a process, we predict a singlet lifetime of 30-70 fs, in very good agreement with experimental data, indicating that this process can dominate singlet fission in crystalline pentacene. Our approach is general and provides a framework for predicting and understanding multiexciton interactions in solids.

Dyadic Green's function of an eccentrically stratified sphere.

PubMed

Moneda, Angela P; Chrissoulidis, Dimitrios P

2014-03-01

The electric dyadic Green's function (dGf) of an eccentrically stratified sphere is built by use of the superposition principle, dyadic algebra, and the addition theorem of vector spherical harmonics. The end result of the analytical formulation is a set of linear equations for the unknown vector wave amplitudes of the dGf. The unknowns are calculated by truncation of the infinite sums and matrix inversion. The theory is exact, as no simplifying assumptions are required in any one of the analytical steps leading to the dGf, and it is general in the sense that any number, position, size, and electrical properties can be considered for the layers of the sphere. The point source can be placed outside of or in any lossless part of the sphere. Energy conservation, reciprocity, and other checks verify that the dGf is correct. A numerical application is made to a stratified sphere made of gold and glass, which operates as a lens.

Stability of azimuthal-angle observables under higher order corrections in inclusive three-jet production

NASA Astrophysics Data System (ADS)

Caporale, F.; Celiberto, F. G.; Chachamis, G.; Gómez, D. Gordo; Vera, A. Sabio

2017-04-01

Recently, a new family of observables consisting of azimuthal-angle generalized ratios was proposed in a kinematical setup that resembles the usual Mueller-Navelet jets but with an additional tagged jet in the central region of rapidity. Nontagged minijet activity between the three jets can affect significantly the azimuthal angle orientation of the jets and is accounted for by the introduction of two Balitsky-Fadin-Kuraev- Lipatov (BFKL) gluon Green functions. Here, we calculate the, presumably, most relevant higher order corrections to the observables by now convoluting the three leading order jet vertices with two gluon Green functions at next-to-leading logarithmic approximation. The corrections appear to be mostly moderate, giving us confidence that the recently proposed observables are actually an excellent way to probe the BFKL dynamics at the LHC. Furthermore, we allow for the jets to take values in different rapidity bins in various configurations such that a comparison between our predictions and the experimental data is a straightforward task.

Light-emitting properties of cationic iridium complexes containing phenanthroline based ancillary ligand with blue-green and green emission colors

NASA Astrophysics Data System (ADS)

Kwon, Yiseul; Sunesh, Chozhidakath Damodharan; Choe, Youngson

2015-01-01

We report here two new cationic iridium(III) complexes with phenanthroline-based ancillary ligands, [Ir(dfppy)2(dibutyl-phen)]PF6 (Complex 1) and [Ir(ppz)2(dibutyl-phen)]PF6 (Complex 2) and their uses in light-emitting electrochemical cells (LECs). The design is based on 2-(2,4-difluorophenyl)pyridine (dfppy) and 1-phenylpyrazole (ppz) as the cyclometalating ligands and 2,9-dibutyl-1,10-phenanthroline (dibutyl-phen) as the ancillary ligand. The photophysical and electrochemical properties of the complexes were studied and the results obtained were corroborated with theoretical density functional theory (DFT) calculations. LECs were fabricated incorporating each complexes which resulted in blue-green light emission (502 nm) with Commission Internationale de l'Eclairage (CIE) coordinates of (0.26, 0.49) for Complex 1 and green (530 nm) electroluminescence with CIE coordinates of (0.33, 0.54) for Complex 2. The luminance and the current efficiency of the LECs based on Complex 1 are 947 cd m-2 and 0.25 cd A-1, respectively, which are relatively higher than that of Complex 2 with a maximum luminance of 773 cd m-2 and an efficiency of 0.16 cd A-1.

Electronic Transport Through Carbon Nanotubes: Effects of Structural Deformation and the Tube Chirality

NASA Technical Reports Server (NTRS)

Maiti, Amitesh; Svizhenko, Alexei; Anantram, M. P.; Biegel, Bryan (Technical Monitor)

2001-01-01

Atomistic simulations using a combination of classical force field and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

Infrared matrix-isolation and theoretical studies of the reactions of ferrocene with ozone.

PubMed

Kugel, Roger W; Pinelo, Laura F; Ault, Bruce S

2015-03-19

The reactions between ferrocene (Cp2Fe) (2a) and ozone (O3) were studied using low-temperature matrix-isolation techniques coupled with theoretical density functional theory (DFT) calculations. Co-deposition of Ar/Cp2Fe and Ar/O3 gas mixtures onto a cryogenically cooled CsI window produced a dark-green charge-transfer complex, Cp2Fe-O3, that photodecomposed upon red (λ ≥ 600 nm) and infrared (λ ≥ 1000 nm) irradiation but was stable to green or blue irradiation. Products of photodecomposition were characterized by FT-IR, oxygen-18 labeling, and DFT calculations using the B3LYP functionals and the 6-311G++(d,2p) basis set. Likely, photochemical products included four structures having the molecular formula C10H10FeO, identified by DFT calculations based on their calculated infrared spectra and (18)O isotope shifts. Each of these calculated molecules had one intact and fully coordinated η(5)-C5H5 cyclopentadienyl (Cp) ring and (1) an η(5)-C5H5O cyclic ether (pyran ring) (2b), (2) an η(4)-C5H5O linear aldehyde (2c), (3) a bidentate cyclic aldehyde with a seven-membered ring including the iron atom (2d), or (4) an Fe-O bond and an η(2)-C5H5 (Cp) ring (2e). No conclusive evidence for a gas-phase thermal reaction between ferrocene and ozone was observed under the conditions of these experiments. However, strong evidence for a surface-catalyzed thermal reaction was observed in merged-jet experiments wherein the gases were premixed before deposition. Surface-catalyzed ferrocene-ozone reaction products included a thin film of Fe2O3 observed on the walls of the merged tube as well as cyclopentadiene (C5H6), cyclopentadienone (C5H4O), and further oxidation products observed in the matrix. Possible mechanisms for both the photochemical and the thermal reactions are discussed.

Green-Kubo relation for viscosity tested using experimental data for a two-dimensional dusty plasma

NASA Astrophysics Data System (ADS)

Feng, Yan; Goree, J.; Liu, Bin; Cohen, E. G. D.

2011-10-01

The theoretical Green-Kubo relation for viscosity is tested using experimentally obtained data. In a dusty plasma experiment, micron-sized dust particles are introduced into a partially ionized argon plasma, where they become negatively charged. They are electrically levitated to form a single-layer Wigner crystal, which is subsequently melted using laser heating. In the liquid phase, these dust particles experience interparticle electric repulsion, laser heating, and friction from the ambient neutral argon gas, and they can be considered to be in a nonequilibrium steady state. Direct measurements of the positions and velocities of individual dust particles are then used to obtain a time series for an off-diagonal element of the stress tensor and its time autocorrelation function. This calculation also requires the interparticle potential, which was not measured experimentally but was obtained using a Debye-Hückel-type model with experimentally determined parameters. Integrating the autocorrelation function over time yields the viscosity for shearing motion among dust particles. The viscosity so obtained is found to agree with results from a previous experiment using a hydrodynamical Navier-Stokes equation. This comparison serves as a test of the Green-Kubo relation for viscosity. Our result is also compared to the predictions of several simulations.

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

2018-01-01

We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

PubMed

Li, Yan; Lu, Deyu; Galli, Giulia

2009-04-14

We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.

Centroid moment tensor catalogue using a 3-D continental scale Earth model: Application to earthquakes in Papua New Guinea and the Solomon Islands

NASA Astrophysics Data System (ADS)

Hejrani, Babak; Tkalčić, Hrvoje; Fichtner, Andreas

2017-07-01

Although both earthquake mechanism and 3-D Earth structure contribute to the seismic wavefield, the latter is usually assumed to be layered in source studies, which may limit the quality of the source estimate. To overcome this limitation, we implement a method that takes advantage of a 3-D heterogeneous Earth model, recently developed for the Australasian region. We calculate centroid moment tensors (CMTs) for earthquakes in Papua New Guinea (PNG) and the Solomon Islands. Our method is based on a library of Green's functions for each source-station pair for selected Geoscience Australia and Global Seismic Network stations in the region, and distributed on a 3-D grid covering the seismicity down to 50 km depth. For the calculation of Green's functions, we utilize a spectral-element method for the solution of the seismic wave equation. Seismic moment tensors were calculated using least squares inversion, and the 3-D location of the centroid is found by grid search. Through several synthetic tests, we confirm a trade-off between the location and the correct input moment tensor components when using a 1-D Earth model to invert synthetics produced in a 3-D heterogeneous Earth. Our CMT catalogue for PNG in comparison to the global CMT shows a meaningful increase in the double-couple percentage (up to 70%). Another significant difference that we observe is in the mechanism of events with depth shallower then 15 km and Mw < 6, which contributes to accurate tectonic interpretation of the region.

Efficient numerical technique for calculating the properties of interacting dimers in the Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We develop a method to compute the Green's function for two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. The method is based on a variational approximation to the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy and is shown to agree with exact digaonalization calculations. We show that the properties of bipolarons arising in such models is qualitatively different from those of the well-studied Holstein bipolarons. In particular, we show that depending on the particle statistics, strongly bound bipolarons may or may not form. In the case of hard-core bosons, we demonstrate novel effects for dimers such as sharp transitions and self-trapping. In the case of soft-core particles/ spinfull fermions, we show that the mediated interactions lead to overscreeing of the bare Hubbard U repulsion resulting in the formation of strongly bound bipolarons. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

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

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2015-08-14

Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K{sub 2}DNABT) is a nitrogen rich (50.3% by weight, K{sub 2}C{sub 2}N{sub 12}O{sub 4}) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K{sub 2}DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b

A Fast MoM Solver (GIFFT) for Large Arrays of Microstrip and Cavity-Backed Antennas

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

Fasenfest, B J; Capolino, F; Wilton, D

2005-02-02

A straightforward numerical analysis of large arrays of arbitrary contour (and possibly missing elements) requires large memory storage and long computation times. Several techniques are currently under development to reduce this cost. One such technique is the GIFFT (Green's function interpolation and FFT) method discussed here that belongs to the class of fast solvers for large structures. This method uses a modification of the standard AIM approach [1] that takes into account the reusability properties of matrices that arise from identical array elements. If the array consists of planar conducting bodies, the array elements are meshed using standard subdomain basismore » functions, such as the RWG basis. The Green's function is then projected onto a sparse regular grid of separable interpolating polynomials. This grid can then be used in a 2D or 3D FFT to accelerate the matrix-vector product used in an iterative solver [2]. The method has been proven to greatly reduce solve time by speeding up the matrix-vector product computation. The GIFFT approach also reduces fill time and memory requirements, since only the near element interactions need to be calculated exactly. The present work extends GIFFT to layered material Green's functions and multiregion interactions via slots in ground planes. In addition, a preconditioner is implemented to greatly reduce the number of iterations required for a solution. The general scheme of the GIFFT method is reported in [2]; this contribution is limited to presenting new results for array antennas made of slot-excited patches and cavity-backed patch antennas.« less

Virtually going green: The role of quantum computational chemistry in reducing pollution and toxicity in chemistry

NASA Astrophysics Data System (ADS)

Stevens, Jonathan

2017-07-01

Continuing advances in computational chemistry has permitted quantum mechanical calculation to assist in research in green chemistry and to contribute to the greening of chemical practice. Presented here are recent examples illustrating the contribution of computational quantum chemistry to green chemistry, including the possibility of using computation as a green alternative to experiments, but also illustrating contributions to greener catalysis and the search for greener solvents. Examples of applications of computation to ambitious projects for green synthetic chemistry using carbon dioxide are also presented.

Using NDVI to assess departure from average greenness and its relation to fire business

Treesearch

Robert E. Burgan; Roberta A. Hartford; Jeffery C. Eidenshink

1996-01-01

A new satellite-derived vegetation greenness map, departure from average, is designed to compare current-year vegetation greenness with average greenness for the same time of year. Live-fuel condition as portrayed on this map, and the calculated 1,000-hour fuel moistures, are compared to fire occurrence and area burned in Montana and Idaho during the 1993 and 1994 fire...

Functional Use Change in Green Spaces: A Case Study of Kirklareli Province

NASA Astrophysics Data System (ADS)

Sat Gungor, Beyza; Culha Ozanguc, Kadiriye

2017-10-01

Green spaces which are one of the most important public spaces in urban design have an important role on qualified daily urban life. People escape from intense work pressure and traffic jam of metropoles to those urban green areas to take a breath even they cover a small size. In time, people’s expectations from green spaces as functional and quantitative needs are changing. This change occurs due to increasing population and as the character of the urban life. This study examines the functional use and quantitative change of urban green spaces of Kırklareli Province from past to present. Kırklareli is a border city to Bulgaria which is located in north-west part of Turkey and this gives a transitional and a multicultural character to the city. The population is about 67360. In the course of time; green space needs have increased by the increasing population. In addition to this, green spaces’ functional use change has been identified. According to the results of the study; from the aspect of the green space standards, Kırklareli found above standards with 17.5 m2 per capita, but on the other hand, sport and playground areas found insufficient. The Oldest and the newest city plans of Kırklareli (1940s and 2012s cadastral plans) have been compared and site surveys implemented as the methodology. In site survey, current green spaces’ functional uses as sport or playground are observed and determined and also current quantitative measure of the green spaces are verified. Urban green spaces in Kırklareli Province evaluated through considering world’s most populated urban green space standards and Turkey’s standards. This study utilizes to compose a substructure of the urban green space. Determined deficiencies and inadequacies of green spaces and functional needs in this study, can guide to further studies and implementations of Kırklareli Municipality.

Plant experiments with light-emitting diode module in Svet space greenhouse

NASA Astrophysics Data System (ADS)

Ilieva, Iliyana; Ivanova, Tania; Naydenov, Yordan; Dandolov, Ivan; Stefanov, Detelin

Light is necessary for photosynthesis and shoot orientation in the space plant growth facilities. Light modules (LM) must provide sufficient photosynthetic photon flux for optimal efficiency of photosynthetic processes and also meet the constraints for power, volume and mass. A new LM for SVET Space Greenhouse using Cree R XLamp R 7090 XR light-emitting diodes (LEDs) is developed. Three types of monochromic LEDs emitting in the red, green, and blue region of the spectrum are used. The new LM contains 36 LED spots - 30 LED spots with one red, green and blue LED and 6 LED spots with three red LEDs. DMX programming device controls the LED spots and can set 231 levels of light intensity thus achieving Photosynthetic Photon Flux Density (PPFD) in the range 0-400 µmol.m-2 .s-1 and different percentages of the red, green and blue light, depending on the experimental objectives. Two one-month experiments with "salad-type" plants - lettuce and chicory were carried at 400 µmol.m-2 .s-1 PPFD (high light - HL) and 220 µmol.m-2 .s-1 PPFD (low light - LL) and composition 70% red, 20% green and 10% blue light. In vivo modulated chlorophyll fluorescence was measured by a PAM fluorometer on leaf discs and the following parameters: effective quantum yield of Photosystem II (ΦP SII ) and non-photochemical quenching (NPQ) were calculated. Both lettuce and chicory plants grown at LL express higher photochemical activity of Photosystem II (PSII) than HL grown plants, evaluated by the actual PSII quantum yield, ΦP SII . The calculated steady state NPQ values did not differ significantly in lettuce and chicory. The rapid phase of the NPQ increase was accelerated in all studied LL leaves. In conclusion low light conditions ensured more effective functioning of PSII than HL when lettuce and chicory plants were grown at 70% red, 20% green and 10% blue light composition.

Green tea consumption and the risk of incident functional disability in elderly Japanese: the Ohsaki Cohort 2006 Study.

PubMed

Tomata, Yasutake; Kakizaki, Masako; Nakaya, Naoki; Tsuboya, Toru; Sone, Toshimasa; Kuriyama, Shinichi; Hozawa, Atsushi; Tsuji, Ichiro

2012-03-01

Previous studies have reported that green tea consumption is associated with a lower risk of diseases that cause functional disability, such as stroke, cognitive impairment, and osteoporosis. Although it is expected that green tea consumption would lower the risk of incident functional disability, this has never been investigated directly. The objective was to determine the association between green tea consumption and incident functional disability in elderly individuals. We conducted a prospective cohort study in 13,988 Japanese individuals aged ≥65 y. Information on daily green tea consumption and other lifestyle factors was collected via questionnaire in 2006. Data on functional disability were retrieved from the public Long-term Care Insurance database, in which subjects were followed up for 3 y. We used Cox proportional hazards regression analysis to investigate the association between green tea consumption and functional disability. The 3-y incidence of functional disability was 9.4% (1316 cases). The multiple-adjusted HR (95% CI) of incident functional disability was 0.90 (0.77, 1.06) among respondents who consumed 1-2 cups green tea/d, 0.75 (0.64, 0.88) for those who consumed 3-4 cups/d, and 0.67 (0.57, 0.79) for those who consumed ≥5 cups/d in comparison with those who consumed <1 cup/d (P-trend < 0.001). Green tea consumption is significantly associated with a lower risk of incident functional disability, even after adjustment for possible confounding factors.

Multi-scale comparison of source parameter estimation using empirical Green's function approach

NASA Astrophysics Data System (ADS)

Chen, X.; Cheng, Y.

2015-12-01

Analysis of earthquake source parameters requires correction of path effect, site response, and instrument responses. Empirical Green's function (EGF) method is one of the most effective methods in removing path effects and station responses by taking the spectral ratio between a larger and smaller event. Traditional EGF method requires identifying suitable event pairs, and analyze each event individually. This allows high quality estimations for strictly selected events, however, the quantity of resolvable source parameters is limited, which challenges the interpretation of spatial-temporal coherency. On the other hand, methods that exploit the redundancy of event-station pairs are proposed, which utilize the stacking technique to obtain systematic source parameter estimations for a large quantity of events at the same time. This allows us to examine large quantity of events systematically, facilitating analysis of spatial-temporal patterns, and scaling relationship. However, it is unclear how much resolution is scarified during this process. In addition to the empirical Green's function calculation, choice of model parameters and fitting methods also lead to biases. Here, using two regional focused arrays, the OBS array in the Mendocino region, and the borehole array in the Salton Sea geothermal field, I compare the results from the large scale stacking analysis, small-scale cluster analysis, and single event-pair analysis with different fitting methods to systematically compare the results within completely different tectonic environment, in order to quantify the consistency and inconsistency in source parameter estimations, and the associated problems.

Cumulants of heat transfer across nonlinear quantum systems

NASA Astrophysics Data System (ADS)

Li, Huanan; Agarwalla, Bijay Kumar; Li, Baowen; Wang, Jian-Sheng

2013-12-01

We consider thermal conduction across a general nonlinear phononic junction. Based on two-time observation protocol and the nonequilibrium Green's function method, heat transfer in steady-state regimes is studied, and practical formulas for the calculation of the cumulant generating function are obtained. As an application, the general formalism is used to study anharmonic effects on fluctuation of steady-state heat transfer across a single-site junction with a quartic nonlinear on-site pinning potential. An explicit nonlinear modification to the cumulant generating function exact up to the first order is given, in which the Gallavotti-Cohen fluctuation symmetry is found still valid. Numerically a self-consistent procedure is introduced, which works well for strong nonlinearity.

Electronic transport properties of nano-scale Si films: an ab initio study

NASA Astrophysics Data System (ADS)

Maassen, Jesse; Ke, Youqi; Zahid, Ferdows; Guo, Hong

2010-03-01

Using a recently developed first principles transport package, we study the electronic transport properties of Si films contacted to heavily doped n-type Si leads. The quantum transport analysis is carried out using density functional theory (DFT) combined with nonequilibrium Green's functions (NEGF). This particular combination of NEGF-DFT allows the investigation of Si films with thicknesses in the range of a few nanometers and lengths up to tens of nanometers. We calculate the conductance, the momentum resolved transmission, the potential profile and the screening length as a function of length, thickness, orientation and surface structure. Moreover, we compare the properties of Si films with and without a top surface passivation by hydrogen.

Many-body formulation of carriers capture time in quantum dots applicable in device simulation codes

NASA Astrophysics Data System (ADS)

Vallone, Marco

2010-03-01

We present an application of Green's functions formalism to calculate in a simplified but rigorous way electrons and holes capture time in quantum dots in closed form as function of carrier density, levels confinement potential, and temperature. Carrier-carrier (Auger) scattering and single LO-phonon emission are both addressed accounting for dynamic effects of the potential screening in the single plasmon pole approximation of the dielectric function. Regarding the LO-phonons interaction, the formulation evidences the role of the dynamic screening from wetting-layer carriers in comparison with its static limit, describes the interplay between screening and Fermi band filling, and offers simple expressions for capture time, suitable for modeling implementation.

Relationship between neighbourhood socioeconomic position and neighbourhood public green space availability: An environmental inequality analysis in a large German city applying generalized linear models.

PubMed

Schüle, Steffen Andreas; Gabriel, Katharina M A; Bolte, Gabriele

2017-06-01

The environmental justice framework states that besides environmental burdens also resources may be social unequally distributed both on the individual and on the neighbourhood level. This ecological study investigated whether neighbourhood socioeconomic position (SEP) was associated with neighbourhood public green space availability in a large German city with more than 1 million inhabitants. Two different measures were defined for green space availability. Firstly, percentage of green space within neighbourhoods was calculated with the additional consideration of various buffers around the boundaries. Secondly, percentage of green space was calculated based on various radii around the neighbourhood centroid. An index of neighbourhood SEP was calculated with principal component analysis. Log-gamma regression from the group of generalized linear models was applied in order to consider the non-normal distribution of the response variable. All models were adjusted for population density. Low neighbourhood SEP was associated with decreasing neighbourhood green space availability including 200m up to 1000m buffers around the neighbourhood boundaries. Low neighbourhood SEP was also associated with decreasing green space availability based on catchment areas measured from neighbourhood centroids with different radii (1000m up to 3000 m). With an increasing radius the strength of the associations decreased. Social unequally distributed green space may amplify environmental health inequalities in an urban context. Thus, the identification of vulnerable neighbourhoods and population groups plays an important role for epidemiological research and healthy city planning. As a methodical aspect, log-gamma regression offers an adequate parametric modelling strategy for positively distributed environmental variables. Copyright © 2017 Elsevier GmbH. All rights reserved.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

NASA Astrophysics Data System (ADS)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

2018-03-01

The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

Ab initio phonon point defect scattering and thermal transport in graphene

NASA Astrophysics Data System (ADS)

Polanco, Carlos A.; Lindsay, Lucas

2018-01-01

We study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitude smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (˜ω0 ) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. This work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Non-equilibrium Green's functions study of discrete dopants variability on an ultra-scaled FinFET

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

Valin, R., E-mail: r.valinferreiro@swansea.ac.uk; Martinez, A., E-mail: a.e.Martinez@swansea.ac.uk; Barker, J. R., E-mail: john.barker@glasgow.ac.uk

In this paper, we study the effect of random discrete dopants on the performance of a 6.6 nm channel length silicon FinFET. The discrete dopants have been distributed randomly in the source/drain region of the device. Due to the small dimensions of the FinFET, a quantum transport formalism based on the non-equilibrium Green's functions has been deployed. The transfer characteristics for several devices that differ in location and number of dopants have been calculated. Our results demonstrate that discrete dopants modify the effective channel length and the height of the source/drain barrier, consequently changing the channel control of the charge. Thismore » effect becomes more significant at high drain bias. As a consequence, there is a strong effect on the variability of the on-current, off-current, sub-threshold slope, and threshold voltage. Finally, we have also calculated the mean and standard deviation of these parameters to quantify their variability. The obtained results show that the variability at high drain bias is 1.75 larger than at low drain bias. However, the variability of the on-current, off-current, and sub-threshold slope remains independent of the drain bias. In addition, we have found that a large source to drain current by tunnelling current occurs at low gate bias.« less

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2017-10-28

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Physicochemical and physiological basis of dichromatic colour

NASA Astrophysics Data System (ADS)

Kreft, Samo; Kreft, Marko

2007-11-01

Out of three perceptual characteristics of the colour of any substance, the hue depends mostly on the spectral properties of a substance, while the brightness and saturation depend also on the concentration of a substance and its thickness. Here, we report that evident change of the hue of the colour (i.e., from green to red) is due to a change in concentration or the thickness of a layer in some exceptional substances such as pumpkin seed oil or an aqueous solution of bromophenol blue. In some regions of Central Europe, salad dressing is made preferably with the pumpkin seed oil, which has a strong characteristic nut-like taste and remarkable properties of the colour: it appears red in a bottle, but green when served as a salad dressing. The colour of the pumpkin seed oil was previously described as brownish yellow, dark green, dark green to red ochre or dark reddish brown to light yellow green. We elucidated the physicochemical and physiological basis of such dichromatism by Beer-Lambert law and by the characteristics of human colour perception. Our concept was corroborated by the outcome of calculations of colour from spectral properties using colour matching functions. We found that dichromatism is observed if the absorption spectrum of any substance has at least two local minima: one wide but shallow and one narrow but deep local minimum.

OPE of Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2017-03-01

A review of familiar results of the three-point Green functions of currents in the odd-intrinsic parity sector of QCD is presented. Such Green functions include very well-known examples of VVP, VAS or AAP correlators. We also present new results for VVA and AAA Green functions that have not yet been studied extensively in the literature before, more importantly with a phenomenological study and a discussion of the highenergy behaviour and its relation to the QCD condensates.

Efficient GW calculations using eigenvalue-eigenvector decomposition of the dielectric matrix

NASA Astrophysics Data System (ADS)

Nguyen, Huy-Viet; Pham, T. Anh; Rocca, Dario; Galli, Giulia

2011-03-01

During the past 25 years, the GW method has been successfully used to compute electronic quasi-particle excitation spectra of a variety of materials. It is however a computationally intensive technique, as it involves summations over occupied and empty electronic states, to evaluate both the Green function (G) and the dielectric matrix (DM) entering the expression of the screened Coulomb interaction (W). Recent developments have shown that eigenpotentials of DMs can be efficiently calculated without any explicit evaluation of empty states. In this work, we will present a computationally efficient approach to the calculations of GW spectra by combining a representation of DMs in terms of its eigenpotentials and a recently developed iterative algorithm. As a demonstration of the efficiency of the method, we will present calculations of the vertical ionization potentials of several systems. Work was funnded by SciDAC-e DE-FC02-06ER25777.

Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes.

PubMed

Kondratyuk, Nikolay D; Norman, Genri E; Stegailov, Vladimir V

2016-11-28

Diffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non-conventional long-time tails of the velocity autocorrelation function (VACF) are found for this system. Temperature dependence of the VACF tail decay exponent is defined. The proper inclusion of the long-time tail contributions to the diffusion coefficient calculation results in the consistency between G-K and E-S methods. Having considered the major factors influencing the precision of the diffusion rate calculations in comparison with experimental data (system size effects and force field parameters), we point to hydrogen nuclear quantum effects as, presumably, the last obstacle to fully consistent n-alkane description.

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

2015-11-01

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

Ground state of excitonic molecules by the Green's-function Monte Carlo method

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

Lee, M.A.; Vashishta, P.; Kalia, R.K.

1983-12-26

The ground-state energy of excitonic molecules is evaluated as a function of the ratio of electron and hole masses, sigma, with use of the Green's-function Monte Carlo method. For all sigma, the Green's-function Monte Carlo energies are significantly lower than the variational estimates and in favorable agreement with experiments. In excitonic rydbergs, the binding energy of the positronium molecule (sigma = 1) is predicted to be -0.06 and for sigma<<1, the Green's-function Monte Carlo energies agree with the ''exact'' limiting behavior, E = -2.346+0.764sigma.

A Composite Source Model With Fractal Subevent Size Distribution

NASA Astrophysics Data System (ADS)

Burjanek, J.; Zahradnik, J.

A composite source model, incorporating different sized subevents, provides a pos- sible description of complex rupture processes during earthquakes. The number of subevents with characteristic dimension greater than R is proportional to R-2. The subevents do not overlap with each other, and the sum of their areas equals to the area of the target event (e.g. mainshock) . The subevents are distributed randomly over the fault. Each subevent is modeled as a finite source, using kinematic approach (radial rupture propagation, constant rupture velocity, boxcar slip-velocity function, with constant rise time on the subevent). The final slip at each subevent is related to its characteristic dimension, using constant stress-drop scaling. Variation of rise time with subevent size is a free parameter of modeling. The nucleation point of each subevent is taken as the point closest to mainshock hypocentre. The synthetic Green's functions are calculated by the discrete-wavenumber method in a 1D horizontally lay- ered crustal model in a relatively coarse grid of points covering the fault plane. The Green's functions needed for the kinematic model in a fine grid are obtained by cu- bic spline interpolation. As different frequencies may be efficiently calculated with different sampling, the interpolation simplifies and speeds-up the procedure signifi- cantly. The composite source model described above allows interpretation in terms of a kinematic model with non-uniform final slip and rupture velocity spatial distribu- tions. The 1994 Northridge earthquake (Mw = 6.7) is used as a validation event. The strong-ground motion modeling of the 1999 Athens earthquake (Mw = 5.9) is also performed.

Green tea consumption and the risk of incident functional disability in elderly Japanese: the Ohsaki Cohort 2006 Study123

PubMed Central

Kakizaki, Masako; Nakaya, Naoki; Tsuboya, Toru; Sone, Toshimasa; Kuriyama, Shinichi; Hozawa, Atsushi; Tsuji, Ichiro

2012-01-01

Background: Previous studies have reported that green tea consumption is associated with a lower risk of diseases that cause functional disability, such as stroke, cognitive impairment, and osteoporosis. Although it is expected that green tea consumption would lower the risk of incident functional disability, this has never been investigated directly. Objective: The objective was to determine the association between green tea consumption and incident functional disability in elderly individuals. Design: We conducted a prospective cohort study in 13,988 Japanese individuals aged ≥65 y. Information on daily green tea consumption and other lifestyle factors was collected via questionnaire in 2006. Data on functional disability were retrieved from the public Long-term Care Insurance database, in which subjects were followed up for 3 y. We used Cox proportional hazards regression analysis to investigate the association between green tea consumption and functional disability. Results: The 3-y incidence of functional disability was 9.4% (1316 cases). The multiple-adjusted HR (95% CI) of incident functional disability was 0.90 (0.77, 1.06) among respondents who consumed 1–2 cups green tea/d, 0.75 (0.64, 0.88) for those who consumed 3–4 cups/d, and 0.67 (0.57, 0.79) for those who consumed ≥5 cups/d in comparison with those who consumed <1 cup/d (P-trend < 0.001). Conclusion: Green tea consumption is significantly associated with a lower risk of incident functional disability, even after adjustment for possible confounding factors. PMID:22277550

Tail shortening by discrete hydrodynamics

NASA Astrophysics Data System (ADS)

Kiefer, J.; Visscher, P. B.

1982-02-01

A discrete formulation of hydrodynamics was recently introduced, whose most important feature is that it is exactly renormalizable. Previous numerical work has found that it provides a more efficient and rapidly convergent method for calculating transport coefficients than the usual Green-Kubo method. The latter's convergence difficulties are due to the well-known "long-time tail" of the time correlation function which must be integrated over time. The purpose of the present paper is to present additional evidence that these difficulties are really absent in the discrete equation of motion approach. The "memory" terms in the equation of motion are calculated accurately, and shown to decay much more rapidly with time than the equilibrium time correlations do.

The effects of the Green House nursing home model on ADL function trajectory: A retrospective longitudinal study.

PubMed

Yoon, Ju Young; Brown, Roger L; Bowers, Barbara J; Sharkey, Siobhan S; Horn, Susan D

2016-01-01

Growing attention in the past few decades has focused on improving care quality and quality of life for nursing home residents. Many traditional nursing homes have attempted to transform themselves to become more homelike emphasizing individualized care. This trend is referred to as nursing home culture change in the U.S. A promising culture change nursing home model, the Green House nursing home model, has shown positive psychological outcomes. However, little is known about whether the Green House nursing home model has positive effects on physical function compared to traditional nursing homes. To examine the longitudinal effects of the Green House nursing home model by comparing change patterns of activities of daily living function over time between Green House home residents and traditional nursing home residents. A retrospective longitudinal study. Four Green House organizations (nine Green House units and four traditional units). A total of 242 residents (93 Green House residents and 149 traditional home residents) who had stayed in the nursing home at least 6 months from admission. The outcome was activities of daily living function, and the main independent variable was the facility type in which the resident stayed: a Green House or traditional unit. Age, gender, comorbidity score, cognitive function, and depressive symptoms at baseline were controlled. All of these measures were from a minimum dataset. Growth curve modeling and growth mixture modeling were employed in this study for longitudinal analyses. The mean activities of daily living function showed deterioration over time, and the rates of deterioration between Green House and traditional home residents were not different over time. Four different activities of daily living function trajectories were identified for 18 months, but there was no statistical difference in the likelihood of being in one of the four trajectory classes between the two groups. Although Green House nursing homes are considered to represent an innovative model changing the nursing home environment into more person-centered, this study did not demonstrate significant differences in activities of daily living function changes for residents in the Green House nursing homes compared to traditional nursing homes. Given that the Green House model continues to evolve as it is being implemented and variations within and across Green House homes are identified, large-scale longitudinal studies are needed to provide further relevant information on the effects of the Green House model. Copyright © 2015 Elsevier Ltd. All rights reserved.

Two applications of time reversal mirrors: seismic radio and seismic radar.

PubMed

Hanafy, Sherif M; Schuster, Gerard T

2011-10-01

Two seismic applications of time reversal mirrors (TRMs) are introduced and tested with field experiments. The first one is sending, receiving, and decoding coded messages similar to a radio except seismic waves are used. The second one is, similar to radar surveillance, detecting and tracking a moving object(s) in a remote area, including the determination of the objects speed of movement. Both applications require the prior recording of calibration Green's functions in the area of interest. This reference Green's function will be used as a codebook to decrypt the coded message in the first application and as a moving sensor for the second application. Field tests show that seismic radar can detect the moving coordinates (x(t), y(t), z(t)) of a person running through a calibration site. This information also allows for a calculation of his velocity as a function of location. Results with the seismic radio are successful in seismically detecting and decoding coded pulses produced by a hammer. Both seismic radio and radar are highly robust to signals in high noise environments due to the super-stacking property of TRMs. © 2011 Acoustical Society of America

Hydrodynamic mobility of a sphere moving on the centerline of an elastic tube

NASA Astrophysics Data System (ADS)

Daddi-Moussa-Ider, Abdallah; Lisicki, Maciej; Gekle, Stephan

2017-11-01

Elastic channels are an important component of many soft matter systems, in which hydrodynamic interactions with confining membranes determine the behavior of particles in flow. In this work, we derive analytical expressions for Green's functions associated with a point-force (Stokeslet) directed parallel or perpendicular to the axis of an elastic cylindrical channel exhibiting resistance against shear and bending. We then compute the leading order self- and pair mobility functions of particles on the cylinder axis, finding that the mobilities are primarily determined by membrane shear and that bending does not play a significant role. In the quasi-steady limit of vanishing frequency, the particle self- and pair mobilities near a no-slip hard cylinder are recovered only if the membrane possesses a non-vanishing shear rigidity. We further compute the membrane deformation, finding that deformation is generally more pronounced in the axial (radial) directions, for the motion along (perpendicular to) the cylinder centerline, respectively. Our analytical calculations for Green's functions in an elastic cylinder can serve as a fundamental building block for future studies and are verified by fully resolved boundary integral simulations where very good agreement is obtained.

Dynamical correlation effects in a weakly correlated material: Inelastic x-ray scattering and photoemission spectra of beryllium

NASA Astrophysics Data System (ADS)

Seidu, Azimatu; Marini, Andrea; Gatti, Matteo

2018-03-01

Beryllium is a weakly correlated simple metal. Still we find that dynamical correlation effects, beyond the independent-particle picture, are necessary to successfully interpret the electronic spectra measured by inelastic x-ray scattering (IXS) and photoemission spectroscopies (PES). By combining ab initio time-dependent density-functional theory (TDDFT) and many-body Green's function theory in the G W approximation (G W A ), we calculate the dynamic structure factor, the quasiparticle (QP) properties and PES spectra of bulk Be. We show that band-structure effects (i.e., due to interaction with the crystal potential) and QP lifetimes (LT) are both needed in order to explain the origin of the measured double-peak features in the IXS spectra. A quantitative agreement with experiment is obtained only when LT are supplemented to the adiabatic local-density approximation (ALDA) of TDDFT. Besides the valence band, PES spectra display a satellite, a signature of dynamical correlation due to the coupling of QPs and plasmons, which we are able to reproduce thanks to the combination of the G W A for the self-energy with the cumulant expansion of the Green's function.

Impacts of software and its engineering on the carbon footprint of ICT

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

Kern, Eva, E-mail: e.kern@umwelt-campus.de; Dick, Markus, E-mail: sustainablesoftwareblog@gmail.com; Naumann, Stefan, E-mail: s.naumann@umwelt-campus.de

2015-04-15

The energy consumption of information and communication technology (ICT) is still increasing. Even though several solutions regarding the hardware side of Green IT exist, the software contribution to Green IT is not well investigated. The carbon footprint is one way to rate the environmental impacts of ICT. In order to get an impression of the induced CO{sub 2} emissions of software, we will present a calculation method for the carbon footprint of a software product over its life cycle. We also offer an approach on how to integrate some aspects of carbon footprint calculation into software development processes and discussmore » impacts and tools regarding this calculation method. We thus show the relevance of energy measurements and the attention to impacts on the carbon footprint by software within Green Software Engineering.« less

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

NASA Astrophysics Data System (ADS)

Jia, Shouqing; La, Dongsheng; Ma, Xuelian

2018-04-01

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

The Role of Stakeholders Related to the Management of Ecological Function of Urban Green Open Space. Case Study: City of Depok, Indonesia

NASA Astrophysics Data System (ADS)

Mangopa Malik, Andy Anton

2017-12-01

Urban green open space is one of the assets that provide substantial benefits to the urban community. One important function of urban green open space is a function of ecology. This study will provide initial explanation on the various studies related to the ecological function of urban green open space. The study of urban space management approach related to ecological function will explain the extent of the role of stakeholders in the urban areas that will further strengthen the importance of the existence of green open space, especially in city of Depok. With so many problems related to the supply and use of green open space in the city of Depok. This approach was originally applied by the private sector and many applications made a great contribution, so it began to be used by the government in managing public assets there. This study will use descriptive method, at the beginning of the study will explain the existence of the reality of urban green open space as part of the urban space by viewing it from theoretical overview of space, function and role of the various problems that occur in it. The results of this study indicate there are six problems in the management of green open spaces in city of Depok. Using the stages in asset management will provide space for participation of existing stakeholders in the management of green open spaces in city of Depok.

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

Takaki, Hirokazu; Kobayashi, Kazuaki; Shimono, Masato

We present the thermoelectric properties of TiN/MgO superlattices employing first-principles calculation techniques. The Seebeck coefficients, the electrical conductances, the thermal conductances, and the figure of merit are investigated employing electrical and thermal transport calculations based on density functional theory combined with the nonequilibrium Green's function and nonequilibrium molecular dynamics simulation methods. The TiN/MgO superlattices with a small lattice mismatch at the interfaces are ideal systems to study the way for an enhancement of thermoelectric properties in artificial nanostructures. We find that the interfacial scattering between the two materials in the metal/insulator superlattices causes the electrical conductance to change rapidly, whichmore » enhances the Seebeck coefficient significantly. We show that the figure of merit for the artificial superlattice nanostructures has a much larger value compared with that of the bulk material and changes drastically with the superlattice configurations at the atomistic level.« less

Enhanced t -3/2 long-time tail for the stress-stress time correlation function

NASA Astrophysics Data System (ADS)

Evans, Denis J.

1980-01-01

Nonequilibrium molecular dynamics is used to calculate the spectrum of shear viscosity for a Lennard-Jones fluid. The calculated zero-frequency shear viscosity agrees well with experimental argon results for the two state points considered. The low-frequency behavior of shear viscosity is dominated by an ω 1/2 cusp. Analysis of the form of this cusp reveals that the stress-stress time correlation function exhibits a t -3/2 "long-time tail." It is shown that for the state points studied, the amplitude of this long-time tail is between 12 and 150 times larger than what has been predicted theoretically. If the low-frequency results are truly asymptotic, they imply that the cross and potential contributions to the Kubo-Green integrand for shear viscosity exhibit a t -3/2 long-time tail. This result contradicts the established theory of such processes.

Magnetic 4d monoatomic rows on Ag vicinal surfaces

NASA Astrophysics Data System (ADS)

Bellini, V.; Papanikolaou, N.; Zeller, R.; Dederichs, P. H.

2001-09-01

The magnetic properties of 4d monoatomic rows on Ag substrates have been studied by ab initio calculations using the screened Korringa-Kohn-Rostoker (SKKR) Green's function method within density functional theory (DFT) in its local spin density approximation (LSDA). The rows were placed at step-edge (step decoration) and on terrace positions of different vicinal Ag surfaces, i.e., fcc (711), fcc (410), and fcc (221). The results for the magnetic moments are explained in terms of the different coordination numbers of the row atoms and the different hybridization between the rather extended 4d orbitals of the row atoms and the sp-like valence electrons of the Ag substrates. For the fcc (711) vicinal surface, we explore the possibility of antiferromagnetic coupling between the atoms in each row and discuss, by means of total energy calculations, the stability of the antiferromagnetic solutions with respect to the ferromagnetic ones.

Theoretical study of the Raman active CDW gap mode in manganites.

PubMed

Rout, G C; Panda, Saswati; Behera, S N

2010-09-22

We report here the microscopic theory of the Raman spectra of the colossal magnetoresistive (CMR) manganite systems. The system is described by a model Hamiltonian consisting of the double exchange interaction in addition to the charge ordering interaction in the e(g) band and spin-spin interaction among the t(2g) core electrons. Further the phonon coupling to the conduction electron density is incorporated in the model for phonons in the harmonic approximation. The spectral density function for the Raman spectra is calculated from the imaginary part of the phonon Green's function. The calculated spectra display the Raman active bare phonon peak along with the charge ordering peak. The magnetic field and temperature dependence of the charge ordering peak agrees with the 480 cm(-1) JT mode observed in the experiments. The evolution of this mode is investigated in the report.

Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin.

PubMed

Malcıoğlu, Osman Bariş; Calzolari, Arrigo; Gebauer, Ralph; Varsano, Daniele; Baroni, Stefano

2011-10-05

The optical properties of the flavylium state of the cyanin dye are simulated numerically by combining Car-Parrinello molecular dynamics and linear-response time-dependent density functional theory calculations. The spectrum of the dye calculated in the gas phase is characterized by two peaks in the yellow and in the blue (green and violet), using a GGA-PBE (hybrid-B3LYP) DFT functional, which would bring about a greenish (bright orange) color incompatible with the dark purple hue observed in nature. Describing the effect of the water solvent through a polarizable continuum model does not modify qualitatively the resulting picture. An explicit simulation of both solvent and thermal effects using ab initio molecular dynamics results instead in a spectrum that is compatible with the observed coloration. This result is analyzed in terms of the spectroscopic effects of the molecular distortions induced by thermal fluctuations.

All-phosphorus flexible devices with non-collinear electrodes: a first principles study.

PubMed

Li, Junjun; Ruan, Lufeng; Wu, Zewen; Zhang, Guiling; Wang, Yin

2018-03-07

With the continuous expansion of the family of two-dimensional (2D) materials, flexible electronics based on 2D materials have quickly emerged. Theoretically, predicting the transport properties of the flexible devices made up of 2D materials using first principles is of great importance. Using density functional theory combined with the non-equilibrium Green's function formalism, we calculated the transport properties of all-phosphorus flexible devices with non-collinear electrodes, and the results predicted that the device with compressed metallic phosphorene electrodes sandwiching a P-type semiconducting phosphorene shows a better and robust conducting behavior against the bending of the semiconducting region when the angle between the two electrodes is less than 45°, which indicates that this system is very promising for flexible electronics. The calculation of a quantum transport system with non-collinear electrodes demonstrated in this work will provide more interesting information on mesoscopic material systems and related devices.

A single molecule rectifier with strong push-pull coupling

NASA Astrophysics Data System (ADS)

Saraiva-Souza, Aldilene; Macedo de Souza, Fabricio; Aleixo, Vicente F. P.; Girão, Eduardo Costa; Filho, Josué Mendes; Meunier, Vincent; Sumpter, Bobby G.; Souza Filho, Antônio Gomes; Del Nero, Jordan

2008-11-01

We theoretically investigate the electronic charge transport in a molecular system composed of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a polyenic chain (unsaturated carbon bridge). Ab initio calculations based on the Hartree-Fock approximations are performed to investigate the distribution of electron states over the molecule in the presence of an external electric field. For small bridge lengths (n =0-3) we find a homogeneous distribution of the frontier molecular orbitals, while for n >3 a strong localization of the lowest unoccupied molecular orbital is found. The localized orbitals in between the donor and acceptor groups act as conduction channels when an external electric field is applied. We also calculate the rectification behavior of this system by evaluating the charge accumulated in the donor and acceptor groups as a function of the external electric field. Finally, we propose a phenomenological model based on nonequilibrium Green's function to rationalize the ab initio findings.

Empirical Green's functions from small earthquakes: A waveform study of locally recorded aftershocks of the 1971 San Fernando earthquake

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

Hutchings, L.; Wu, F.

1990-02-10

Seismograms from 52 aftershocks of the 1971 San Fernando earthquake recorded at 25 stations distributed across the San Fernando Valley are examined to identify empirical Green's functions, and characterize the dependence of their waveforms on moment, focal mechanism, source and recording site spatial variations, recording site geology, and recorded frequency band. Recording distances ranged from 3.0 to 33.0 km, hypocentral separations ranged from 0.22 to 28.4 km, and recording site separations ranged from 0.185 to 24.2 km. The recording site geologies are diorite gneiss, marine and nonmarine sediments, and alluvium of varying thicknesses. Waveforms of events with moment below aboutmore » 1.5 {times} 10{sup 21} dyn cm are independent of the source-time function and are termed empirical Green's functions. Waveforms recorded at a particular station from events located within 1.0 to 3.0 km of each other, depending upon site geology, with very similar focal mechanism solutions are nearly identical for frequencies up to 10 Hz. There is no correlation to waveforms between recording sites at least 1.2 km apart, and waveforms are clearly distinctive for two sites 0.185 km apart. The geologic conditions of the recording site dominate the character of empirical Green's functions. Even for source separations of up to 20.0 km, the empirical Green's functions at a particular site are consistent in frequency content, amplification, and energy distribution. Therefore, it is shown that empirical Green's functions can be used to obtain site response functions. The observations of empirical Green's functions are used as a basis for developing the theory for using empirical Green's functions in deconvolution for source pulses and synthesis of seismograms of larger earthquakes.« less

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.; Ramana, Chintalapalle V.

2016-12-01

In this work, we investigated theoretically the role of oxygen vacancies on the electronic and optical properties of cubic, γ-monoclinic, and tetragonal phases of tungsten oxide (WO3) thin films. Following the examination of structural properties and stability of the bulk tungsten oxide polymorphs, we analyzed band structures and optical properties, applying density functional theory (DFT) and GW (Green's (G) function approximation with screened Coulomb interaction (W)) methods. Careful benchmarking of calculated band gaps demonstrated the importance of using a range-separated functional, where results for the pristine room temperature γ-monoclinic structure indicated agreement with experiment. Further, modulation of the band gap for WO3 structures with oxygen vacancies was quantified. Dielectric functions for cubic WO3, calculated at both the single-particle, essentially time-dependent DFT, as well as many-body GW-Bethe-Salpeter equation levels, indicated agreement with experimental data for pristine WO3. Interestingly, we found that introducing oxygen vacancies caused appearance of lower energy absorptions. A smaller refractive index was indicated in the defective WO3 structures. These predictions could lead to further experiments aimed at tuning the optical properties of WO3 by introducing oxygen vacancies, particularly for the lower energy spectral region.

Direct Band Gap Wurtzite Gallium Phosphide Nanowires

PubMed Central

2013-01-01

The main challenge for light-emitting diodes is to increase the efficiency in the green part of the spectrum. Gallium phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the green emission efficiency. Band structure calculations have predicted a direct band gap for wurtzite GaP. Here, we report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong photoluminescence at a wavelength of 594 nm with short lifetime, typical for a direct band gap. Furthermore, by incorporation of aluminum or arsenic in the GaP nanowires, the emitted wavelength is tuned across an important range of the visible light spectrum (555–690 nm). This approach of crystal structure engineering enables new pathways to tailor materials properties enhancing the functionality. PMID:23464761

Effects of Surface Structure and of Embedded-Atom Pair Functionals on Adatom Diffusion on FCC Metallic Surfaces

DTIC Science & Technology

1992-11-01

total-energy calculations that this complex mechanism for diffusion can be invoked for surface self-diffusion on the (100) surface ( Kellog and...Woodland Hills, CA 91364 National Science Foundation 3 SRI International ATIN: A.B. Harvey ATIN: G. Smith Washington, DC 20550 D. Crosley D. Golden...Aeronautics and Astronautics ATTN: H. Krier ATfN: J.R. Osborn 144MEB, 1206 W. Green St. Grissom Hall Urbana, IL 61801 West Lafayette, IN 47906 The Johns

Rough Interface Effects on N-S Proximity-Contact Systems

NASA Astrophysics Data System (ADS)

Nagato, Yasushi; Nagai, Katsuhiko

2003-03-01

We discuss the influence of atomic scale roughness of the interface on the properties of the N-S contact systems. To treat the interface roughness effects we extend our previous quasi-classical theory of the rough surface effect and construct a formal solution for the quasi-classical Green's function. We apply the formulation to N-S systems with two-dimensional anisotropic dx2-y2 superconductor and calculate the self-consistent pair potential and the density of states at the interface.

Kinetic theory of coupled oscillators.

PubMed

Hildebrand, Eric J; Buice, Michael A; Chow, Carson C

2007-02-02

We present an approach for the description of fluctuations that are due to finite system size induced correlations in the Kuramoto model of coupled oscillators. We construct a hierarchy for the moments of the density of oscillators that is analogous to the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy in the kinetic theory of plasmas and gases. To calculate the lowest order system size effect, we truncate this hierarchy at second order and solve the resulting closed equations for the two-oscillator correlation function around the incoherent state. We use this correlation function to compute the fluctuations of the order parameter, including the effect of transients, and compare this computation with numerical simulations.

Adaptive Green-Kubo estimates of transport coefficients from molecular dynamics based on robust error analysis.

PubMed

Jones, Reese E; Mandadapu, Kranthi K

2012-04-21

We present a rigorous Green-Kubo methodology for calculating transport coefficients based on on-the-fly estimates of: (a) statistical stationarity of the relevant process, and (b) error in the resulting coefficient. The methodology uses time samples efficiently across an ensemble of parallel replicas to yield accurate estimates, which is particularly useful for estimating the thermal conductivity of semi-conductors near their Debye temperatures where the characteristic decay times of the heat flux correlation functions are large. Employing and extending the error analysis of Zwanzig and Ailawadi [Phys. Rev. 182, 280 (1969)] and Frenkel [in Proceedings of the International School of Physics "Enrico Fermi", Course LXXV (North-Holland Publishing Company, Amsterdam, 1980)] to the integral of correlation, we are able to provide tight theoretical bounds for the error in the estimate of the transport coefficient. To demonstrate the performance of the method, four test cases of increasing computational cost and complexity are presented: the viscosity of Ar and water, and the thermal conductivity of Si and GaN. In addition to producing accurate estimates of the transport coefficients for these materials, this work demonstrates precise agreement of the computed variances in the estimates of the correlation and the transport coefficient with the extended theory based on the assumption that fluctuations follow a Gaussian process. The proposed algorithm in conjunction with the extended theory enables the calculation of transport coefficients with the Green-Kubo method accurately and efficiently.

Adaptive Green-Kubo estimates of transport coefficients from molecular dynamics based on robust error analysis

NASA Astrophysics Data System (ADS)

Jones, Reese E.; Mandadapu, Kranthi K.

2012-04-01

We present a rigorous Green-Kubo methodology for calculating transport coefficients based on on-the-fly estimates of: (a) statistical stationarity of the relevant process, and (b) error in the resulting coefficient. The methodology uses time samples efficiently across an ensemble of parallel replicas to yield accurate estimates, which is particularly useful for estimating the thermal conductivity of semi-conductors near their Debye temperatures where the characteristic decay times of the heat flux correlation functions are large. Employing and extending the error analysis of Zwanzig and Ailawadi [Phys. Rev. 182, 280 (1969)], 10.1103/PhysRev.182.280 and Frenkel [in Proceedings of the International School of Physics "Enrico Fermi", Course LXXV (North-Holland Publishing Company, Amsterdam, 1980)] to the integral of correlation, we are able to provide tight theoretical bounds for the error in the estimate of the transport coefficient. To demonstrate the performance of the method, four test cases of increasing computational cost and complexity are presented: the viscosity of Ar and water, and the thermal conductivity of Si and GaN. In addition to producing accurate estimates of the transport coefficients for these materials, this work demonstrates precise agreement of the computed variances in the estimates of the correlation and the transport coefficient with the extended theory based on the assumption that fluctuations follow a Gaussian process. The proposed algorithm in conjunction with the extended theory enables the calculation of transport coefficients with the Green-Kubo method accurately and efficiently.

Turn-off fluorescence sensor for the detection of ferric ion in water using green synthesized N-doped carbon dots and its bio-imaging.

PubMed

Edison, Thomas Nesakumar Jebakumar Immanuel; Atchudan, Raji; Shim, Jae-Jin; Kalimuthu, Senthilkumar; Ahn, Byeong-Cheol; Lee, Yong Rok

2016-05-01

This paper reports turn-off fluorescence sensor for Fe(3+) ion in water using fluorescent N-doped carbon dots as a probe. A simple and efficient hydrothermal carbonization of Prunus avium fruit extract for the synthesis of fluorescent nitrogen-doped carbon dots (N-CDs) is described. This green approach proceeds quickly and provides good quality N-CDs. The mean size of synthesized N-CDs was approximately 7nm calculated from the high-resolution transmission electron microscopic images. X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy revealed the presence of -OH, -NH2, -COOH, and -CO functional groups over the surface of CDs. The N-CDs showed excellent fluorescent properties, and emitted blue fluorescence at 411nm upon excitation at 310nm. The calculated quantum yield of the synthesized N-CDs is 13% against quinine sulfate as a reference fluorophore. The synthesized N-CDs were used as a fluorescent probe towards the selective and sensitive detection of biologically important Fe(3+) ions in water by fluorescence spectroscopy and for bio-imaging of MDA-MB-231 cells. The limit of detection (LOD) and the Stern-Volmer quenching constant for the synthesized N-CDs were 0.96μM and 2.0958×10(3)M of Fe(3+) ions. The green synthesized N-CDs are efficiently used as a promising candidate for the detection of Fe(3+) ions and bio-imaging. Copyright © 2016 Elsevier B.V. All rights reserved.

Parameter Optimization Of Natural Hydroxyapatite/SS316l Via Metal Injection Molding (MIM)

NASA Astrophysics Data System (ADS)

Mustafa, N.; Ibrahim1, M. H. I.; Amin, A. M.; Asmawi, R.

2017-01-01

Metal injection molding (MIM) are well known as a worldwide application of powder injection molding (PIM) where as applied the shaping concept and the beneficial of plastic injection molding but develops the applications to various high performance metals and alloys, plus metal matrix composites and ceramics. This study investigates the strength of green part by using stainless steel 316L/ Natural hydroxyapatite composite as a feedstock. Stainless steel 316L (SS316L) was mixed with Natural hydroxyapatite (NHAP) by adding 40 wt. % Low Density Polyethylene and 60 %wt. Palm Stearin as a binder system at 63 wt. % powder loading consist of 90 % wt. of SS316 L and 10 wt. % NHAP prepared thru critical powder volume percentage (CPVC). Taguchi method was functional as a tool in determining the optimum green strength for Metal Injection Molding (MIM) parameters. The green strength was optimized with 4 significant injection parameter such as Injection temperature (A), Mold temperature (B), Pressure (C) and Speed (D) were selected throughout screening process. An orthogonal array of L9 (3)4 was conducted. The optimum injection parameters for highest green strength were established at A1, B2, C0 and D1 and where as calculated based on Signal to Noise Ratio.

Physically-Based Probabilistic Seismic Hazard Analysis Using Broad-Band Ground Motion Simulation: a Case Study for Prince Islands Fault, Marmara Sea

NASA Astrophysics Data System (ADS)

Mert, A.

2016-12-01

The main motivation of this study is the impending occurrence of a catastrophic earthquake along the Prince Island Fault (PIF) in Marmara Sea and the disaster risk around Marmara region, especially in İstanbul. This study provides the results of a physically-based Probabilistic Seismic Hazard Analysis (PSHA) methodology, using broad-band strong ground motion simulations, for sites within the Marmara region, Turkey, due to possible large earthquakes throughout the PIF segments in the Marmara Sea. The methodology is called physically-based because it depends on the physical processes of earthquake rupture and wave propagation to simulate earthquake ground motion time histories. We include the effects of all considerable magnitude earthquakes. To generate the high frequency (0.5-20 Hz) part of the broadband earthquake simulation, the real small magnitude earthquakes recorded by local seismic array are used as an Empirical Green's Functions (EGF). For the frequencies below 0.5 Hz the simulations are obtained using by Synthetic Green's Functions (SGF) which are synthetic seismograms calculated by an explicit 2D/3D elastic finite difference wave propagation routine. Using by a range of rupture scenarios for all considerable magnitude earthquakes throughout the PIF segments we provide a hazard calculation for frequencies 0.1-20 Hz. Physically based PSHA used here follows the same procedure of conventional PSHA except that conventional PSHA utilizes point sources or a series of point sources to represent earthquakes and this approach utilizes full rupture of earthquakes along faults. Further, conventional PSHA predicts ground-motion parameters using by empirical attenuation relationships, whereas this approach calculates synthetic seismograms for all magnitude earthquakes to obtain ground-motion parameters. PSHA results are produced for 2%, 10% and 50% hazards for all studied sites in Marmara Region.

2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

2001-01-01

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

Habitat connectivity and local conditions shape taxonomic and functional diversity of arthropods on green roofs.

PubMed

Braaker, Sonja; Obrist, Martin Karl; Ghazoul, Jaboury; Moretti, Marco

2017-05-01

Increasing development of urban environments creates high pressure on green spaces with potential negative impacts on biodiversity and ecosystem services. There is growing evidence that green roofs - rooftops covered with vegetation - can contribute mitigate the loss of urban green spaces by providing new habitats for numerous arthropod species. Whether green roofs can contribute to enhance taxonomic and functional diversity and increase connectivity across urbanized areas remains, however, largely unknown. Furthermore, only limited information is available on how environmental conditions shape green roof arthropod communities. We investigated the community composition of arthropods (Apidae, Curculionidae, Araneae and Carabidae) on 40 green roofs and 40 green sites at ground level in the city of Zurich, Switzerland. We assessed how the site's environmental variables (such as area, height, vegetation, substrate and connectivity among sites) affect species richness and functional diversity using generalized linear models. We used an extension of co-inertia analysis (RLQ) and fourth-corner analysis to highlight the mechanism underlying community assemblages across taxonomic groups on green roof and ground communities. Species richness was higher at ground-level sites, while no difference in functional diversity was found between green roofs and ground sites. Green roof arthropod diversity increased with higher connectivity and plant species richness, irrespective of substrate depth, height and area of green roofs. The species trait analysis reviewed the mechanisms related to the environmental predictors that shape the species assemblages of the different taxa at ground and roof sites. Our study shows the important contribution of green roofs in maintaining high functional diversity of arthropod communities across different taxonomic groups, despite their lower species richness compared with ground sites. Species communities on green roofs revealed to be characterized by specific trait assemblages. The study also provides details on the environmental conditions that influence arthropod diversity and gives new perspectives on how the design of green roofs can be improved to increase their ecological value. Furthermore, the study highlights the importance of integrating green roofs in planning policies which aim to enhance urban habitat connectivity. © 2017 The Authors. Journal of Animal Ecology © 2017 British Ecological Society.

Green tea (Camellia sinensis) catechins and vascular function.

PubMed

Moore, Rosalind J; Jackson, Kim G; Minihane, Anne M

2009-12-01

The health benefits of green tea (Camellia sinensis) catechins are becoming increasingly recognised. Amongst the proposed benefits are the maintenance of endothelial function and vascular homeostasis and an associated reduction in atherogenesis and CVD risk. The mounting evidence for the influential effect of green tea catechins on vascular function from epidemiological, human intervention and animal studies is subject to review together with exploration of the potential mechanistic pathways involved. Epigallocatechin-3-gallate, one of the most abundant and widely studied catechin found in green tea, will be prominent in the present review. Since there is a substantial inconsistency in the published data with regards to the impact of green tea catechins on vascular function, evaluation and interpretation of the inter- and intra-study variability is included. In conclusion, a positive effect of green tea catechins on vascular function is becoming apparent. Further studies in animal and cell models using physiological concentrations of catechins and their metabolites are warranted in order to gain some insight into the physiology and molecular basis of the observed beneficial effects.

Chromatic spatial contrast sensitivity estimated by visual evoked cortical potential and psychophysics

PubMed Central

Barboni, M.T.S.; Gomes, B.D.; Souza, G.S.; Rodrigues, A.R.; Ventura, D.F.; Silveira, L.C.L.

2013-01-01

The purpose of the present study was to measure contrast sensitivity to equiluminant gratings using steady-state visual evoked cortical potential (ssVECP) and psychophysics. Six healthy volunteers were evaluated with ssVECPs and psychophysics. The visual stimuli were red-green or blue-yellow horizontal sinusoidal gratings, 5° × 5°, 34.3 cd/m2 mean luminance, presented at 6 Hz. Eight spatial frequencies from 0.2 to 8 cpd were used, each presented at 8 contrast levels. Contrast threshold was obtained by extrapolating second harmonic amplitude values to zero. Psychophysical contrast thresholds were measured using stimuli at 6 Hz and static presentation. Contrast sensitivity was calculated as the inverse function of the pooled cone contrast threshold. ssVECP and both psychophysical contrast sensitivity functions (CSFs) were low-pass functions for red-green gratings. For electrophysiology, the highest contrast sensitivity values were found at 0.4 cpd (1.95 ± 0.15). ssVECP CSF was similar to dynamic psychophysical CSF, while static CSF had higher values ranging from 0.4 to 6 cpd (P < 0.05, ANOVA). Blue-yellow chromatic functions showed no specific tuning shape; however, at high spatial frequencies the evoked potentials showed higher contrast sensitivity than the psychophysical methods (P < 0.05, ANOVA). Evoked potentials can be used reliably to evaluate chromatic red-green CSFs in agreement with psychophysical thresholds, mainly if the same temporal properties are applied to the stimulus. For blue-yellow CSF, correlation between electrophysiology and psychophysics was poor at high spatial frequency, possibly due to a greater effect of chromatic aberration on this kind of stimulus. PMID:23369980

Surface shift of the occupied and unoccupied 4f levels of the rare-earth metals

NASA Astrophysics Data System (ADS)

Aldén, M.; Johansson, B.; Skriver, H. L.

1995-02-01

The surface energy shifts of the occupied and unoccupied 4f levels for the lanthanide metals have been calculated from first principles by means of a Green's-function technique within the tight-binding linear muffin-tin orbitals method. We use the concept of complete screening to identify the occupied and unoccupied 4f energy level shifts as the surface segregation energy of a 4fn-1 and 4fn+1 impurity atom, respectively, in a 4fn host metal. The calculations include both initial- and final-state effects and give values that are considerably lower than those measured on polycrystalline samples as well as those found in previous initial-state model calculations. The present theory agrees well with very recent high-resolution, single-crystal film measurements for Gd, Tb, Dy, Ho, Er, Tm, and Lu. We furthermore utilize the unique possibility offered by the lanthanide metals to clarify the roles played by the initial and the different final states of the core-excitation process, permitted by the fact that the so-called initial-state effect is identical upon 4f removal and 4f addition. Surface energy and work function calculations are also reported.

Fermi surfaces, spin-mixing parameter, and colossal anisotropy of spin relaxation in transition metals from ab initio theory

NASA Astrophysics Data System (ADS)

Zimmermann, Bernd; Mavropoulos, Phivos; Long, Nguyen H.; Gerhorst, Christian-Roman; Blügel, Stefan; Mokrousov, Yuriy

2016-04-01

The Fermi surfaces and Elliott-Yafet spin-mixing parameter (EYP) of several elemental metals are studied by ab initio calculations. We focus first on the anisotropy of the EYP as a function of the direction of the spin-quantization axis [B. Zimmermann et al., Phys. Rev. Lett. 109, 236603 (2012), 10.1103/PhysRevLett.109.236603]. We analyze in detail the origin of the gigantic anisotropy in 5 d hcp metals as compared to 5 d cubic metals by band structure calculations and discuss the stability of our results against an applied magnetic field. We further present calculations of light (4 d and 3 d ) hcp crystals, where we find a huge increase of the EYP anisotropy, reaching colossal values as large as 6000 % in hcp Ti. We attribute these findings to the reduced strength of spin-orbit coupling, which promotes the anisotropic spin-flip hot loops at the Fermi surface. In order to conduct these investigations, we developed an adapted tetrahedron-based method for the precise calculation of Fermi surfaces of complicated shape and accurate Fermi-surface integrals within the full-potential relativistic Korringa-Kohn-Rostoker Green function method.

On singular and highly oscillatory properties of the Green function for ship motions

NASA Astrophysics Data System (ADS)

Chen, Xiao-Bo; Xiong Wu, Guo

2001-10-01

The Green function used for analysing ship motions in waves is the velocity potential due to a point source pulsating and advancing at a uniform forward speed. The behaviour of this function is investigated, in particular for the case when the source is located at or close to the free surface. In the far field, the Green function is represented by a single integral along one closed dispersion curve and two open dispersion curves. The single integral along the open dispersion curves is analysed based on the asymptotic expansion of a complex error function. The singular and highly oscillatory behaviour of the Green function is captured, which shows that the Green function oscillates with indefinitely increasing amplitude and indefinitely decreasing wavelength, when a field point approaches the track of the source point at the free surface. This sheds some light on the nature of the difficulties in the numerical methods used for predicting the motion of a ship advancing in waves.

The generation of gravitational waves. I - Weak-field sources

NASA Technical Reports Server (NTRS)

Thorne, K. S.; Kovacs, S. J.

1975-01-01

This paper derives and summarizes a 'plug-in-and-grind' formalism for calculating the gravitational waves emitted by any system with weak internal gravitational fields. If the internal fields have negligible influence on the system's motions, the formalism reduces to standard 'linearized theory'. Independent of the effects of gravity on the motions, the formalism reduces to the standard 'quadrupole-moment formalism' if the motions are slow and internal stresses are weak. In the general case, the formalism expresses the radiation in terms of a retarded Green's function for slightly curved spacetime and breaks the Green's function integral into five easily understood pieces: direct radiation, produced directly by the motions of the source; whump radiation, produced by the 'gravitational stresses' of the source; transition radiation, produced by a time-changing time delay ('Shapiro effect') in the propagation of the nonradiative 1/r field of the source; focusing radiation, produced when one portion of the source focuses, in a time-dependent way, the nonradiative field of another portion of the source; and tail radiation, produced by 'back-scatter' of the nonradiative field in regions of focusing.

The generation of gravitational waves. 1. Weak-field sources: A plug-in-and-grind formalism

NASA Technical Reports Server (NTRS)

Thorne, K. S.; Kovacs, S. J.

1974-01-01

A plug-in-and-grind formalism is derived for calculating the gravitational waves emitted by any system with weak internal gravitational fields. If the internal fields have negligible influence on the system's motions, then the formalism reduces to standard linearized theory. Whether or not gravity affects the motions, if the motions are slow and internal stresses are weak, then the new formalism reduces to the standard quadrupole-moment formalism. In the general case the new formalism expresses the radiation in terms of a retarded Green's function for slightly curved spacetime, and then breaks the Green's-function integral into five easily understood pieces: direct radiation, produced directly by the motions of the sources; whump radiation, produced by the the gravitational stresses of the source; transition radiation, produced by a time-changing time delay (Shapiro effect) in the propagation of the nonradiative, 1/r field of the source; focussing radiation produced when one portion of the source focusses, in a time-dependent way, the nonradiative field of another portion of the source, and tail radiation, produced by backscatter of the nonradiative field in regions of focussing.

Green synthesis of carbon dots functionalized silver nanoparticles for the colorimetric detection of phoxim.

PubMed

Zheng, Mingda; Wang, Chenge; Wang, Yingying; Wei, Wei; Ma, Shuang; Sun, Xiaohan; He, Jiang

2018-08-01

In this work, Lycii Fructus as raw materials for green synthesis of fluorescent carbon dots (CDs) reduce AgNO 3 . The CDs-AgNPs were synthesized by one-step method. CDs were applied to stabilize AgNPs due to abundant functional groups on the surface of CDs. In presence of phoxim, the dispersed CDs-AgNPs get aggregated and the absorption peak with red shift from 400 nm to 525 nm, resulting in the color changed from yellow to red. Under optimized conditions, the absorbance ratio at A 525 nm /A 400 nm was related linearly to the concentrations of phoxim in the range of 0.1-100 μM. The detection limit was calculated to 0.04 μM, which is lower than maximum residue limits of phoxim in samples in China. The colorimetric sensor was successfully utilized to monitoring phoxim in environmental and fruit samples with good recoveries ranges from 87% to 110.0%. These results showed the sensor had a promising application prospect in real samples. Copyright © 2018 Elsevier B.V. All rights reserved.

Analytic model of a multi-electron atom

NASA Astrophysics Data System (ADS)

Skoromnik, O. D.; Feranchuk, I. D.; Leonau, A. U.; Keitel, C. H.

2017-12-01

A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis completeness allows us to employ the secondary-quantized representation for the construction of regular perturbation theory, which includes in a natural way correlation effects, converges fast and enables an effective calculation of the subsequent corrections. The hydrogen-like basis set provides a possibility to perform all summations over intermediate states in closed form, including both the discrete and continuous spectra. This is achieved with the help of the decomposition of the multi-particle Green function in a convolution of single-electronic Coulomb Green functions. We demonstrate that our fully analytical zeroth-order approximation describes the whole spectrum of the system, provides accuracy, which is independent of the number of electrons and is important for applications where the Thomas-Fermi model is still utilized. In addition already in second-order perturbation theory our results become comparable with those via a multi-configuration Hartree-Fock approach.

The Scaling of Broadband Shock-Associated Noise with Increasing Temperature

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2013-01-01

A physical explanation for the saturation of broadband shock-associated noise (BBSAN) intensity with increasing jet stagnation temperature has eluded investigators. An explanation is proposed for this phenomenon with the use of an acoustic analogy. To isolate the relevant physics, the scaling of BBSAN peak intensity level at the sideline observer location is examined. The equivalent source within the framework of an acoustic analogy for BBSAN is based on local field quantities at shock wave shear layer interactions. The equivalent source combined with accurate calculations of the propagation of sound through the jet shear layer, using an adjoint vector Green's function solver of the linearized Euler equations, allows for predictions that retain the scaling with respect to stagnation pressure and allows for saturation of BBSAN with increasing stagnation temperature. The sources and vector Green's function have arguments involving the steady Reynolds- Averaged Navier-Stokes solution of the jet. It is proposed that saturation of BBSAN with increasing jet temperature occurs due to a balance between the amplication of the sound propagation through the shear layer and the source term scaling.

Stresses in curved nematic membranes.

PubMed

Santiago, J A

2018-05-01

Ordering configurations of a director field on a curved membrane induces stress. In this work, we present a theoretical framework to calculate the stress tensor and the torque as a consequence of the nematic ordering; we use the variational principle and invariance of the energy under Euclidean motions. Euler-Lagrange equations of the membrane as well as the corresponding boundary conditions also appear as natural results. The stress tensor found includes attraction-repulsion forces between defects; likewise, defects are attracted to patches with the same sign in Gaussian curvature. These forces are mediated by the Green function of the Laplace-Beltrami operator of the surface. In addition, we find nonisotropic forces that involve derivatives of the Green function and the Gaussian curvature, even in the normal direction to the membrane. We examine the case of axial membranes to analyze the spherical one. For spherical vesicles we find the modified Young-Laplace law as a consequence of the nematic texture. In the case of spherical cap with defect at the north pole, we find that the force is repulsive with respect to the north pole, indicating that it is an unstable equilibrium point.

Nonlocal electron transport: direct and Greens function solution and comparison of our model with the SNB model

NASA Astrophysics Data System (ADS)

Colombant, Denis; Manheimer, Wallace; Schmitt, Andrew J.

2013-10-01

At least two models, ours and SNB (Schurtz-Nicolai-Busquet), and two methods of solution, direct numerical solution (DS) and Greens function (GF) are being used in multi-dimensional radiation hydrodynamics codes. We present results of a laser target implosion using both methods of solution. Although our model and SNB differ in some physical content, direct comparisons have been non-existent up to now. However a paper by Marocchino et al. has recently presented the results of two nanosecond-time-scale test problems, showing that the preheat calculated by the two models are different by about three orders of magnitude. We have rerun these problems and we find much less difference between the two than they do. One can show analytically that the results should be quite similar and are about an order of magnitude less than the maximum, and two orders of magnitude more than the minimum preheating in. We have been able to trace the somewhat different results back to the different physical assumptions made in each model. Work supported by DoE-NNSA and ONR.

Nonequilibrium Green's function theory of resonant steady state photoconduction in a double quantum well FET subject to THz radiation at plasmon frequency

NASA Astrophysics Data System (ADS)

Morgenstern Horing, Norman J.; Popov, Vyacheslav V.

2006-04-01

Recent experimental observations by X.G. Peralta and S.J. Allen, et al. of dc photoconductivity resonances in steady source-drain current subject to terahertz radiation in a grid-gated double-quantum well FET suggested an association with plasmon resonances. This association was definitively confirmed for some parameter ranges in our detailed electrodynamic absorbance calculations. In this paper we propose that the reason that the dc photoconductance resonances match the plasmon resonances in semiconductors is based on a nonlinear dynamic screening mechanism. In this, we employ a shielded potential approximation that is nonlinear in the terahertz field to determine the nonequilibrium Green's function and associated density perturbation that govern the nonequilibrium dielectric polarization of the medium. This ''conditioning'' of the system by the incident THz radiation results in resonant polarization response at the plasmon frequencies which, in turn, causes a sharp drop of the resistive shielded impurity scattering potentials and attendant increase of the dc source-drain current. This amounts to disabling the impurity scattering mechanism by plasmon resonant behavior in nonlinear screening.

Strain distribution and band structure of InAs/GaAs quantum ring superlattice

NASA Astrophysics Data System (ADS)

Mughnetsyan, Vram; Kirakosyan, Albert

2017-12-01

The elastic strain distribution and the band structure of InAs/GaAs one-layer quantum ring superlattice with square symmetry has been considered in this work. The Green's function formalism based on the method of inclusions has been implied to calculate the components of the strain tensor, while the combination of Green's function method with the Fourier transformation to momentum space in Pikus-Bir Hamiltonian has been used for obtaining the miniband energy dispersion surfaces via the exact diagonalization procedure. The dependencies of the strain tensor components on spatial coordinates are compared with ones for single quantum ring and are in good agreement with previously obtained results for cylindrical quantum disks. It is shown that strain significantly affects the miniband structure of the superlattice and has contribution to the degeneracy lifting effect due to heavy hole-light hole coupling. The demonstrated method is simple and provides reasonable results for comparatively small Hamiltonian matrix. The obtained results may be useful for further investigation and construction of novel devices based on quantum ring superlattices.

A real-frequency solver for the Anderson impurity model based on bath optimization and cluster perturbation theory

NASA Astrophysics Data System (ADS)

Zingl, Manuel; Nuss, Martin; Bauernfeind, Daniel; Aichhorn, Markus

2018-05-01

Recently solvers for the Anderson impurity model (AIM) working directly on the real-frequency axis have gained much interest. A simple and yet frequently used impurity solver is exact diagonalization (ED), which is based on a discretization of the AIM bath degrees of freedom. Usually, the bath parameters cannot be obtained directly on the real-frequency axis, but have to be determined by a fit procedure on the Matsubara axis. In this work we present an approach where the bath degrees of freedom are first discretized directly on the real-frequency axis using a large number of bath sites (≈ 50). Then, the bath is optimized by unitary transformations such that it separates into two parts that are weakly coupled. One part contains the impurity site and its interacting Green's functions can be determined with ED. The other (larger) part is a non-interacting system containing all the remaining bath sites. Finally, the Green's function of the full AIM is calculated via coupling these two parts with cluster perturbation theory.

Stresses in curved nematic membranes

NASA Astrophysics Data System (ADS)

Santiago, J. A.

2018-05-01

Ordering configurations of a director field on a curved membrane induces stress. In this work, we present a theoretical framework to calculate the stress tensor and the torque as a consequence of the nematic ordering; we use the variational principle and invariance of the energy under Euclidean motions. Euler-Lagrange equations of the membrane as well as the corresponding boundary conditions also appear as natural results. The stress tensor found includes attraction-repulsion forces between defects; likewise, defects are attracted to patches with the same sign in Gaussian curvature. These forces are mediated by the Green function of the Laplace-Beltrami operator of the surface. In addition, we find nonisotropic forces that involve derivatives of the Green function and the Gaussian curvature, even in the normal direction to the membrane. We examine the case of axial membranes to analyze the spherical one. For spherical vesicles we find the modified Young-Laplace law as a consequence of the nematic texture. In the case of spherical cap with defect at the north pole, we find that the force is repulsive with respect to the north pole, indicating that it is an unstable equilibrium point.

Three-dimensional formulation of dislocation climb

NASA Astrophysics Data System (ADS)

Gu, Yejun; Xiang, Yang; Quek, Siu Sin; Srolovitz, David J.

2015-10-01

We derive a Green's function formulation for the climb of curved dislocations and multiple dislocations in three-dimensions. In this new dislocation climb formulation, the dislocation climb velocity is determined from the Peach-Koehler force on dislocations through vacancy diffusion in a non-local manner. The long-range contribution to the dislocation climb velocity is associated with vacancy diffusion rather than from the climb component of the well-known, long-range elastic effects captured in the Peach-Koehler force. Both long-range effects are important in determining the climb velocity of dislocations. Analytical and numerical examples show that the widely used local climb formula, based on straight infinite dislocations, is not generally applicable, except for a small set of special cases. We also present a numerical discretization method of this Green's function formulation appropriate for implementation in discrete dislocation dynamics (DDD) simulations. In DDD implementations, the long-range Peach-Koehler force is calculated as is commonly done, then a linear system is solved for the climb velocity using these forces. This is also done within the same order of computational cost as existing discrete dislocation dynamics methods.

Nonequilibrium Green's function method for quantum thermal transport

NASA Astrophysics Data System (ADS)

Wang, Jian-Sheng; Agarwalla, Bijay Kumar; Li, Huanan; Thingna, Juzar

2014-12-01

This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the subject, deriving some of the well-known results such as the Laudauer-like formula for heat current in ballistic systems. The main aim of the review is to build the machinery of the method so that it can be applied to other situations, which are not directly treated here. In addition to the above, we consider a number of applications of NEGF, not in routine model system calculations, but in a few new aspects showing the power and usefulness of the formalism. In particular, we discuss the problems of multiple leads, coupled left-right-lead system, and system without a center. We also apply the method to the problem of full counting statistics. In the case of nonlinear systems, we make general comments on the thermal expansion effect, phonon relaxation time, and a certain class of mean-field approximations. Lastly, we examine the relationship between NEGF, reduced density matrix, and master equation approaches to thermal transport.

Spectroscopy of the Schwarzschild black hole at arbitrary frequencies.

PubMed

Casals, Marc; Ottewill, Adrian

2012-09-14

Linear field perturbations of a black hole are described by the Green function of the wave equation that they obey. After Fourier decomposing the Green function, its two natural contributions are given by poles (quasinormal modes) and a largely unexplored branch cut in the complex frequency plane. We present new analytic methods for calculating the branch cut on a Schwarzschild black hole for arbitrary values of the frequency. The branch cut yields a power-law tail decay for late times in the response of a black hole to an initial perturbation. We determine explicitly the first three orders in the power-law and show that the branch cut also yields a new logarithmic behavior T(-2ℓ-5)lnT for late times. Before the tail sets in, the quasinormal modes dominate the black hole response. For electromagnetic perturbations, the quasinormal mode frequencies approach the branch cut at large overtone index n. We determine these frequencies up to n(-5/2) and, formally, to arbitrary order. Highly damped quasinormal modes are of particular interest in that they have been linked to quantum properties of black holes.

Transient Thermoelectric Solution Employing Green's Functions

NASA Technical Reports Server (NTRS)

Mackey, Jon; Sehirlioglu, Alp; Dynys, Fred

2014-01-01

The study works to formulate convenient solutions to the problem of a thermoelectric couple operating under a time varying condition. Transient operation of a thermoelectric will become increasingly common as thermoelectric technology permits applications in an increasing number of uses. A number of terrestrial applications, in contrast to steady-state space applications, can subject devices to time varying conditions. For instance thermoelectrics can be exposed to transient conditions in the automotive industry depending on engine system dynamics along with factors like driving style. In an effort to generalize the thermoelectric solution a Greens function method is used, so that arbitrary time varying boundary and initial conditions may be applied to the system without reformulation. The solution demonstrates that in thermoelectric applications of a transient nature additional factors must be taken into account and optimized. For instance, the materials specific heat and density become critical parameters in addition to the thermal mass of a heat sink or the details of the thermal profile, such as oscillating frequency. The calculations can yield the optimum operating conditions to maximize power output andor efficiency for a given type of device.

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Efficient inversion of volcano deformation based on finite element models : An application to Kilauea volcano, Hawaii

NASA Astrophysics Data System (ADS)

Charco, María; González, Pablo J.; Galán del Sastre, Pedro

2017-04-01

The Kilauea volcano (Hawaii, USA) is one of the most active volcanoes world-wide and therefore one of the better monitored volcanoes around the world. Its complex system provides a unique opportunity to investigate the dynamics of magma transport and supply. Geodetic techniques, as Interferometric Synthetic Aperture Radar (InSAR) are being extensively used to monitor ground deformation at volcanic areas. The quantitative interpretation of such surface ground deformation measurements using geodetic data requires both, physical modelling to simulate the observed signals and inversion approaches to estimate the magmatic source parameters. Here, we use synthetic aperture radar data from Sentinel-1 radar interferometry satellite mission to image volcano deformation sources during the inflation along Kilauea's Southwest Rift Zone in April-May 2015. We propose a Finite Element Model (FEM) for the calculation of Green functions in a mechanically heterogeneous domain. The key aspect of the methodology lies in applying the reciprocity relationship of the Green functions between the station and the source for efficient numerical inversions. The search for the best-fitting magmatic (point) source(s) is generally conducted for an array of 3-D locations extending below a predefined volume region. However, our approach allows to reduce the total number of Green functions to the number of the observation points by using the, above mentioned, reciprocity relationship. This new methodology is able to accurately represent magmatic processes using physical models capable of simulating volcano deformation in non-uniform material properties distribution domains, which eventually will lead to better description of the status of the volcano.

Improved surface-wave retrieval from ambient seismic noise by multi-dimensional deconvolution

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; Ruigrok, Elmer; van der Neut, Joost; Draganov, Deyan

2011-01-01

The methodology of surface-wave retrieval from ambient seismic noise by crosscorrelation relies on the assumption that the noise field is equipartitioned. Deviations from equipartitioning degrade the accuracy of the retrieved surface-wave Green's function. A point-spread function, derived from the same ambient noise field, quantifies the smearing in space and time of the virtual source of the Green's function. By multidimensionally deconvolving the retrieved Green's function by the point-spread function, the virtual source becomes better focussed in space and time and hence the accuracy of the retrieved surface-wave Green's function may improve significantly. We illustrate this at the hand of a numerical example and discuss the advantages and limitations of this new methodology.

The GreenCut: re-evaluation of physiological role of previously studied proteins and potential novel protein functions.

PubMed

Heinnickel, Mark L; Grossman, Arthur R

2013-10-01

Based on comparative genomics, a list of proteins present in the green algal, flowering and nonflowering plant lineages, but not detected in nonphotosynthetic organisms, was assembled (Merchant et al., Science 318:245-250, 2007; Karpowicz et al., J Biol Chem 286:21427-21439, 2011). This protein grouping, previously designated the GreenCut, was established using stringent comparative genomic criteria; they are those Chlamydomonas reinhardtii proteins with orthologs in Arabidopsis thaliana, Physcomitrella patens, Oryza sativa, Populus tricocarpa and at least one of the three Ostreococcus species with fully sequenced genomes, but not in bacteria, yeast, fungi or mammals. Many GreenCut proteins are also present in red algae and diatoms and a subset of 189 have been identified as encoded on nearly all cyanobacterial genomes. Of the current GreenCut proteins (597 in total), approximately half have been studied previously. The functions or activities of a number of these proteins have been deduced from phenotypic analyses of mutants (defective for genes encoding specific GreenCut proteins) of A. thaliana, and in many cases the assigned functions do not exist in C. reinhardtii. Therefore, precise physiological functions of several previously studied GreenCut proteins are still not clear. The GreenCut also contains a number of proteins with certain conserved domains. Three of the most highly conserved domains are the FK506 binding, cyclophilin and PAP fibrillin domains; most members of these gene families are not well characterized. In general, our analysis of the GreenCut indicates that many processes critical to green lineage organisms remain unstudied or poorly characterized. We have begun to examine the functions of some GreenCut proteins in detail. For example, our work on the CPLD38 protein has demonstrated that it has an essential role in photosynthetic function and the stability of the cytochrome b 6 f complex.

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold.

PubMed

Solomon, Gemma C; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Di Carlo, Aldo; Reimers, Jeffrey R; Hush, Noel S

2006-03-07

We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.

Calculations of Electron Transport through Radicals

NASA Astrophysics Data System (ADS)

Smeu, Manuel; Dilabio, Gino

2010-03-01

Organic radicals are of interest in molecular electronics because a singly occupied molecular orbital (SOMO) would have a higher energy than its doubly occupied analog, suggesting they might make better conductors. The unpaired electron present in a radical leads to degeneracy splitting in other energy levels and such molecules may act as spin filters. Our study employs first principles transport calculations that are performed using a combination of density functional theory and a non-equilibrium Green's function technique. The conductance of 1,4-benzenediamine (BDA) molecules bridging two Au electrodes was modeled. These molecules were substituted in the 2-position with: -CH3, -NH2, and -OH; as well as with their radical analogs: -CH2, -NH, and -O, all of which have π-type SOMOs. The conductance of a radical with a σ-type SOMO was also calculated from a BDA molecule with the H atom in the 2-position removed. Comparing the transmission spectra for these species will yield insight into the nature of electron transport through radicals vs. transport through their reduced form as well as the nature of transport through π- and σ-type molecular orbitals.

Non-equilibrium Transport in Carbon based Adsorbate Systems

NASA Astrophysics Data System (ADS)

Fürst, Joachim; Brandbyge, Mads; Stokbro, Kurt; Jauho, Antti-Pekka

2007-03-01

We have used the Atomistix Tool Kit(ATK) and TranSIESTA[1] packages to investigate adsorption of iron atoms on a graphene sheet. The technique of both codes is based on density functional theory using local basis sets[2], and non-equilibrium Green's functions (NEGF) to calculate the charge distribution under external bias. Spin dependent electronic structure calculations are performed for different iron coverages. These reveal adsorption site dependent charge transfer from iron to graphene leading to screening effects. Transport calculations show spin dependent scattering of the transmission which is analysed obtaining the transmission eigenchannels for each spin type. The phenomena of electromigration of iron in these systems at finite bias will be discussed, estimating the so-called wind force from the reflection[3]. [1] M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro. Physical Review B (Condensed Matter and Materials Physics), 65(16):165401/11-7, 2002. [2] Jose M. Soler, Emilio Artacho, Julian D. Gale, Alberto Garcia, Javier Junquera, Pablo Ordejon, and Daniel Sanchez-Portal. Journal of Physics Condensed Matter, 14(11):2745-2779, 2002. [3] Sorbello. Theory of electromigration. Solid State Physics, 1997.

Quasiclassical Theory on Third-Harmonic Generation in Conventional Superconductors with Paramagnetic Impurities

NASA Astrophysics Data System (ADS)

Jujo, Takanobu

2018-02-01

We investigate the third-harmonic generation (THG) of s-wave superconductors under microwave pulse irradiation. We consider the effect of paramagnetic impurities on the THG intensity of dirty superconductors. The nonlinear response function is calculated using the method of the quasiclassical Green function. It is shown that the amplitude mode is included as the vertex correction and makes a predominant contribution to the THG intensity. When the effect of paramagnetic impurities is weak, the THG intensity shows a peak at the temperature at which the superconducting gap is about the same as the frequency of the incident pulse, similarly to in experiments. As the effect of paramagnetic impurities is strengthened, the peak of the THG intensity disappears. This indicates that time-reversal symmetry breaking due to paramagnetic impurities eliminates the well-defined amplitude mode. The result of our calculation shows that the existence of the amplitude mode can be confirmed through the THG intensity. The result of a semiquantitative calculation is in good agreement with the experimental result, and it also shows that the diamagnetic term is negligible.

Unified double- and single-sided homogeneous Green's function representations

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; van der Neut, Joost; Slob, Evert

2016-06-01

In wave theory, the homogeneous Green's function consists of the impulse response to a point source, minus its time-reversal. It can be represented by a closed boundary integral. In many practical situations, the closed boundary integral needs to be approximated by an open boundary integral because the medium of interest is often accessible from one side only. The inherent approximations are acceptable as long as the effects of multiple scattering are negligible. However, in case of strongly inhomogeneous media, the effects of multiple scattering can be severe. We derive double- and single-sided homogeneous Green's function representations. The single-sided representation applies to situations where the medium can be accessed from one side only. It correctly handles multiple scattering. It employs a focusing function instead of the backward propagating Green's function in the classical (double-sided) representation. When reflection measurements are available at the accessible boundary of the medium, the focusing function can be retrieved from these measurements. Throughout the paper, we use a unified notation which applies to acoustic, quantum-mechanical, electromagnetic and elastodynamic waves. We foresee many interesting applications of the unified single-sided homogeneous Green's function representation in holographic imaging and inverse scattering, time-reversed wave field propagation and interferometric Green's function retrieval.

Tunable optical and excitonic properties of phosphorene via oxidation

NASA Astrophysics Data System (ADS)

Sadki, S.; Drissi, L. B.

2018-06-01

The optical properties and excitonic wave function of phosphorene oxides (PO) are studied using the first principle many-body Green function and the Bethe–Salpeter equation formalism. In this work, the optical properties are determined using ab initio calculations of the dielectric function. At the long wavelength limit q of EM wave (i.e. ), the dielectric function, the absorption spectrum, the lectivity, the electron energy loss spectra (EELS) and the wave function are calculated. The results show an excitonic binding energy of 818 meV with a bright exciton located in the armchair direction in pristine phosphorene. For PO, the arrangement of the oxygen atoms significantly influences the optical properties. In particular, the absorption spectrum is extended along the solar spectrum, with a high absorption coefficient observed in the dangling structures. The maximum lectivity values are observed for the high energies of the light spectrum. Moreover, the first EELS peak is located in the visible region in all the structures except for one configuration that exhibits the same behavior as pure phosphorene. Finally, the exciton effect reveals that all PO conformers have a dark exciton state, which is suitable for long-lived applications.

Ab initio phonon point defect scattering and thermal transport in graphene

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

Polanco, Carlos A.; Lindsay, Lucas R.

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Green Function Calculations of Properties for the Magnetocaloric Layered Structures Based Upon FeMnAsP

NASA Astrophysics Data System (ADS)

Schilling, Osvaldo F.

2016-11-01

The alternating Fe-Mn layered structures of the compounds FeMnAsxP1-x display properties which have been demonstrated experimentally as very promising as far as commercial applications of the magnetocaloric effect are concerned. However, the theoretical literature on this and other families of magnetocaloric compounds still adopts simple molecular-field models in the description of important statistical mechanical properties like the entropy variation that accompanies applied isothermal magnetic field cycling, as well as the temperature variation following adiabatic magnetic field cycles. In the present paper, a random phase approximation Green function theoretical treatment is applied to such structures. The advantages of such approach are well known since the details of the crystal structure are easily incorporated in the model, as well as a precise description of correlations between neighbor spins can be obtained. We focus on a simple one-exchange parameter Heisenberg model, and the observed first-order phase transitions are reproduced by the introduction of a biquadratic term in the Hamiltonian whose origin is related both to the magnetoelastic coupling with the phonon spectrum in these compounds as well as with the values of spins in the Fe and Mn ions. The calculations are compared with experimental magnetocaloric data for the FeMnAsxP1-x compounds. In particular, the magnetic field dependence for the entropy variation at the transition temperature predicted from the Landau theory of continuous phase transitions is reproduced even in the case of discontinuous transitions.

Ab initio phonon point defect scattering and thermal transport in graphene

DOE PAGES

Polanco, Carlos A.; Lindsay, Lucas R.

2018-01-04

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Enhanced Rayleigh waves tomography of Mexico using ambient noise cross-correlations (C1) and correlations of coda of correlations (C3)

NASA Astrophysics Data System (ADS)

Spica, Z. J.; Perton, M.; Calo, M.; Cordoba-Montiel, F.; Legrand, D.; Iglesias, A.

2015-12-01

Standard application of the seismic ambient noise tomography considers the existence of synchronous records at stations for green's functions retrieval. More recent theoretical and experimental observations showed the possibility to apply correlation of coda of noise correlation (C3) to obtain green's functions between stations of asynchronous seismic networks making possible to dramatically increase databases for imagining the Earth's interior. However, this possibility has not been fully exploited yet, and right now the data C3 are not included into tomographic inversions to refine seismic structures. Here we show for the first time how to incorporate the data of C1 and C3 to calculate dispersion maps of Rayleigh waves in the range period of 10-120s, and how the merging of these datasets improves the resolution of the structures imaged. Tomographic images are obtained for an area covering Mexico, the Gulf of Mexico and the southern U.S. We show dispersion maps calculated using both data of C1 and the complete dataset (C1+C3). The latter provide new details of the seismic structure of the region allowing a better understanding of their role on the geodynamics of the study area. The resolving power obtained in our study is several times higher than in previous studies based on ambient noise. This demonstrates the new possibilities for imaging the Earth's crust and upper mantle using this enlarged database.

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

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

Mehmood, Faisal; General Dynamics Information Technology, Inc., Dayton, Ohio 45433; Pachter, Ruth, E-mail: ruth.pachter@us.af.mil

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green'smore » (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.« less

An Efficient numerical method to calculate the conductivity tensor for disordered topological matter

NASA Astrophysics Data System (ADS)

Garcia, Jose H.; Covaci, Lucian; Rappoport, Tatiana G.

2015-03-01

We propose a new efficient numerical approach to calculate the conductivity tensor in solids. We use a real-space implementation of the Kubo formalism where both diagonal and off-diagonal conductivities are treated in the same footing. We adopt a formulation of the Kubo theory that is known as Bastin formula and expand the Green's functions involved in terms of Chebyshev polynomials using the kernel polynomial method. Within this method, all the computational effort is on the calculation of the expansion coefficients. It also has the advantage of obtaining both conductivities in a single calculation step and for various values of temperature and chemical potential, capturing the topology of the band-structure. Our numerical technique is very general and is suitable for the calculation of transport properties of disordered systems. We analyze how the method's accuracy varies with the number of moments used in the expansion and illustrate our approach by calculating the transverse conductivity of different topological systems. T.G.R, J.H.G and L.C. acknowledge Brazilian agencies CNPq, FAPERJ and INCT de Nanoestruturas de Carbono, Flemish Science Foundation for financial support.

Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

NASA Astrophysics Data System (ADS)

Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

2013-05-01

The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

Green's function methods in heavy ion shielding

NASA Technical Reports Server (NTRS)

Wilson, John W.; Costen, Robert C.; Shinn, Judy L.; Badavi, Francis F.

1993-01-01

An analytic solution to the heavy ion transport in terms of Green's function is used to generate a highly efficient computer code for space applications. The efficiency of the computer code is accomplished by a nonperturbative technique extending Green's function over the solution domain. The computer code can also be applied to accelerator boundary conditions to allow code validation in laboratory experiments.

Reduced-order surrogate models for Green's functions in black hole spacetimes

NASA Astrophysics Data System (ADS)

Galley, Chad; Wardell, Barry

2016-03-01

The fundamental nature of linear wave propagation in curved spacetime is encoded in the retarded Green's function (or propagator). Green's functions are useful tools because almost any field quantity of interest can be computed via convolution integrals with a source. In addition, perturbation theories involving nonlinear wave propagation can be expressed in terms of multiple convolutions of the Green's function. Recently, numerical solutions for propagators in black hole spacetimes have been found that are globally valid and accurate for computing physical quantities. However, the data generated is too large for practical use because the propagator depends on two spacetime points that must be sampled finely to yield accurate convolutions. I describe how to build a reduced-order model that can be evaluated as a substitute, or surrogate, for solutions of the curved spacetime Green's function equation. The resulting surrogate accurately and quickly models the original and out-of-sample data. I discuss applications of the surrogate, including self-consistent evolutions and waveforms of extreme mass ratio binaries. Green's function surrogate models provide a new and practical way to handle many old problems involving wave propagation and motion in curved spacetimes.

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

EVALUATING METRICS FOR GREEN CHEMISTRIES: INFORMATION AND CALCULATION NEEDS

EPA Science Inventory

Research within the U.S. EPA's National Risk Management Research Laboratory is developing a methodology for the evaluation of green chemistries. This methodology called GREENSCOPE (Gauging Reaction Effectiveness for the ENvironmental Sustainability of Chemistries with a multi-Ob...

Tunneling in green tea: understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study.

PubMed

Tejero, Ismael; Gonzalez-García, Núria; Gonzalez-Lafont, Angels; Lluch, José M

2007-05-09

The catechol functionality present in the catechins is responsible for the protective effects exerted by green tea against a wide range of human diseases. High-level electronic structure calculations and canonical variational transition-state theory including multidimensional tunneling corrections have allowed us to understand the key factors of the antioxidant effectiveness of the catechol group. This catechol group forms two hydrogen bonds with the two oxygen atoms of the lipid peroxyl radical, leading to a very compact reactant complex. This fact produces an extremely narrow adiabatic potential-energy profile corresponding to the hydrogen abstraction by the peroxyl radical, which makes it possible for a huge tunneling contribution to take place. So, quantum-mechanical tunneling highly increases the corresponding rate constant value, in such a way that catechins become able to trap the lipid peroxyl radicals in a dominant competition with the very damaging free-radical chain-lipid peroxidation reaction.

Ultrasound-assisted green bromination of N-cinnamoyl amino acid amides - Structural characterization and antimicrobial evaluation

NASA Astrophysics Data System (ADS)

Stoykova, Boyka; Chochkova, Maya; Ivanova, Galya; Markova, Nadezhda; Enchev, Venelin; Tsvetkova, Iva; Najdenski, Hristo; Štícha, Martin; Milkova, Tsenka

2017-05-01

N-phenylpropenoyl amino acid amides have been brominated using two alternative sonochemically activated green chemistry procedures. The first synthetic procedure has involved an ultrasound assisted bromination in an aqueous medium using ionic liquid as a catalyst of the reaction, whereas in the second one an in situ formation of Br2 via oxidation of HBr by H2O2 has been used. For comparison, the conventional bromination procedure was also used. The newly brominated compounds were characterized by appropriate analytical techniques. A detailed NMR spectroscopic analysis and quantum chemical calculations using Density Functional Theory (DFT) methods have been used to define the stereochemistry of the products. The results confirmed the physicochemical identity and similar yields of the products obtained by the three synthetic procedures employed, and reveal the co-existence of two diastereoisomeric forms of the newly synthesized products. The antibacterial and antifungal activities of the dibrominated amides were evaluated.

Metaheuristics-Assisted Combinatorial Screening of Eu2+-Doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N Compositional Space in Search of a Narrow-Band Green Emitting Phosphor and Density Functional Theory Calculations.

PubMed

Lee, Jin-Woong; Singh, Satendra Pal; Kim, Minseuk; Hong, Sung Un; Park, Woon Bae; Sohn, Kee-Sun

2017-08-21

A metaheuristics-based design would be of great help in relieving the enormous experimental burdens faced during the combinatorial screening of a huge, multidimensional search space, while providing the same effect as total enumeration. In order to tackle the high-throughput powder processing complications and to secure practical phosphors, metaheuristics, an elitism-reinforced nondominated sorting genetic algorithm (NSGA-II), was employed in this study. The NSGA-II iteration targeted two objective functions. The first was to search for a higher emission efficacy. The second was to search for narrow-band green color emissions. The NSGA-II iteration finally converged on BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphors in the Eu 2+ -doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N compositional search space. The BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphor, which was synthesized with no human intervention via the assistance of NSGA-II, was a clear single phase and gave an acceptable luminescence. The BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphor as well as all other phosphors that appeared during the NSGA-II iterations were examined in detail by employing powder X-ray diffraction-based Rietveld refinement, X-ray absorption near edge structure, density functional theory calculation, and time-resolved photoluminescence. The thermodynamic stability and the band structure plausibility were confirmed, and more importantly a novel approach to the energy transfer analysis was also introduced for BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphors.

Computational investigation of the effect of pH on the color of firefly bioluminescence by DFT.

PubMed

Pinto da Silva, Luís; Esteves da Silva, Joaquim C G

2011-04-04

In spite of recent advances towards understanding the mechanism of firefly bioluminescence, there is no consensus about which oxyluciferin (OxyLH(2)) species are the red and yellow-green emitters. The crystal structure of Luciola cruciata luciferase (LcLuc) revealed different conformations for the various steps of the bioluminescence reaction, with different degrees of polarity and rigidity of the active-site microenvironment. In this study, these different conformations of luciferase (Luc) are simulated and their effects on the different chemical equilibria of OxyLH(2) are investigated as a function of pH by means of density functional theory with the PBE0 functional. In particular, the thermodynamic properties and the absorption spectra of each species, as well as their relative stabilities in the ground and excited states, were computed in the different conformations of Luc. From the calculations it is possible to derive the acid dissociation and tautomeric constants, and the corresponding distribution diagrams. It is observed that the anionic keto form of OxyLH(2) is both the red and the yellow-green emitter. Consequently, the effect of Luc conformations on the structural and electronic properties of the Keto-(-1) form are studied. Finally, insights into the Luc-catalyzed light-emitting reaction are derived from the calculations. The multicolor bioluminescence can be explained by interactions of the emitter with active-site molecules, the effects of which on light emission are modulated by the internal dielectric constant of the different conformations. These interactions can suffer also from rearrangement due to entry of external solvent and changes in the protonation state of some amino acid residues and adenosine monophosphate (AMP). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Inversion of H/V in layered media from seismic ambient noise based on the diffuse field theory and on improved calculation of Green functions

NASA Astrophysics Data System (ADS)

Sánchez-Sesma, Francisco J.; Piña, José; García-Jerez, Antonio; Luzón, Francisco; Perton, Mathieu

2014-05-01

The microtremor H/V spectral ratio (MHVSR) is widely used to assess the dominant frequency of soil sites. Measurements are relatively simple as only one station is needed. It has been recently proposed a theoretical basis linking ambient noise vibrations with diffuse field theory. In this theory the directional energy density computed as the average spectral density of motion at a point, is proportional to the imaginary part of Green function at the observation point. Appropriate normalization is crucial to make the experimental spectral ratios closer to the theoretical counterpart. According to this theory the square of H/V is twice the ratio ImG11 / ImG33, where ImG11 and ImG33 are the imaginary part of Green functions at the load point for horizontal and vertical components, respectively. In order to efficiently compute the imaginary part of Green's functions in a layered medium we start from an integral on the complex k plane and, using Harkrider's nomenclature, separate formulae for body-, Rayleigh-, and Love-wave components to the spectral densities are obtained. Then the poles allow for integration using the Cauchy residue theorem plus some contributions from branch integrals. It is possible to isolate pseudo reflections from ImG11 and thus constrain the inversion of soil profile. We assess ImG11 removing the influence of illumination spectrum using the H/V spectral ratio and an estimate of ImG33 (from an a priori model) by means of ImG11=0.5(H/V )2*ImG33. It has been found that ImG33 is less sensitive to details of stratigraphy. In fact, the Poisson ratio of the uppermost layer controls the slope in high frequency. With the obtained model ImG33 can be updated and the estimate of ImG11 will be improved. ACKNOWLEDGEMENTS. This research has been partially supported by DGAPA-UNAM under Project IN104712, by the MINECO research project CGL2010-16250, Spain, by the EU with FEDER, and the AXA Research Fund.

Estimating tree bole and log weights from green densities measured with the Bergstrom Xylodensimeter.

Treesearch

Dale R. Waddell; Michael B. Lambert; W.Y. Pong

1984-01-01

The performance of the Bergstrom xylodensimeter, designed to measure the green density of wood, was investigated and compared with a technique that derived green densities from wood disk samples. In addition, log and bole weights of old-growth Douglas-fir and western hemlock were calculated by various formulas and compared with lifted weights measured with a load cell...

Computation of thermodynamic and transport properties to predict thermophoretic effects in an argon-krypton mixture

NASA Astrophysics Data System (ADS)

Miller, Nicholas A. T.; Daivis, Peter J.; Snook, Ian K.; Todd, B. D.

2013-10-01

Thermophoresis is the movement of molecules caused by a temperature gradient. Here we report the results of a study of thermophoresis using non-equilibrium molecular dynamics simulations of a confined argon-krypton fluid subject to two different temperatures at thermostated walls. The resulting temperature profile between the walls is used along with the Soret coefficient to predict the concentration profile that develops across the channel. We obtain the Soret coefficient by calculating the mutual diffusion and thermal diffusion coefficients. We report an appropriate method for calculating the transport coefficients for binary systems, using the Green-Kubo integrals and radial distribution functions obtained from equilibrium molecular dynamics simulations of the bulk fluid. Our method has the unique advantage of separating the mutual diffusion and thermal diffusion coefficients, and calculating the sign and magnitude of their individual contributions to thermophoresis in binary mixtures.

Excitation of propagating magnetization waves by microstrip antennas

NASA Astrophysics Data System (ADS)

Dmitriev, V. F.; Kalinikos, B. A.

1988-11-01

We discuss the self-consistent theory of excitation of dipole-exchange magnetization waves by microstrip antennas in a metal-dielectric-ferrite-dielectric-metal stratified structure, magnetized under an arbitrary angle to the surface. Spin-wave Green's functions are derived, describing the response of the spin-system to a spatially inhomogeneous varying magnetic field. The radiative resistance of microstrip antenna is calculated. In this case the distribution of surface current density in the antenna is found on the basis of the analytic solution of a singular integral equation. The nature of the effect of metallic screens and redistributed surface current densities in the antenna on the frequency dependence of the resistive radiation is investigated. Approximate relations are obtained, convenient for practical calculations of radiative resistance of microstrip antennas both in a free and in a screened ferromagnetic film. The theoretical calculations are verified by data of experiments carried out on monocrystalline films of iron-yttrium garnet.

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

NASA Astrophysics Data System (ADS)

Vázquez, Héctor; Troisi, Alessandro

2013-11-01

We investigate the process of exciton dissociation in ordered and disordered model donor/acceptor systems and describe a method to calculate exciton dissociation rates. We consider a one-dimensional system with Frenkel states in the donor material and states where charge transfer has taken place between donor and acceptor. We introduce a Green's function approach to calculate the generation rates of charge-transfer states. For disorder in the Frenkel states we find a clear exponential dependence of charge dissociation rates with exciton-interface distance, with a distance decay constant β that increases linearly with the amount of disorder. Disorder in the parameters that describe (final) charge-transfer states has little effect on the rates. Exciton dissociation invariably leads to partially separated charges. In all cases final states are “hot” charge-transfer states, with electron and hole located far from the interface.

Interplay between the spin transfer and spin orbit torques on domain walls at the 5d/3d-alloy interfaces

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Okatov, Sergey; Zarzhitsky, Pavel; Chshiev, Mairbek; Velev, Julian; Butler, William; Mryasov, Oleg

2014-03-01

The manipulations of domain wall (DW) in thin ferromagnetic layers by current and the spin-orbit coupling (SOC) have attracted significant interest. We report two band model calculations of the spin torque (ST) and the spin current (SC) at 5d/3d interfaces with head-to-head, Bloch and Neel DWs. These calculations are based on the non-equilibrium Green Function formalism and the tight binding Hamiltonian including the s-d exchange interactions and the Rashba SOC parameterized on the basis of ab-initio calculations for Fe/W, FeCo/Ta and Co/Pt interfaces. We find that SOC significantly modifies the ST and violates relations between the spin transfer torque and the divergence of the spin current. This work was supported in part by a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

Quasiclassical Theory of Spin Dynamics in Superfluid ^3He: Kinetic Equations in the Bulk and Spin Response of Surface Majorana States

NASA Astrophysics Data System (ADS)

Silaev, M. A.

2018-06-01

We develop a theory based on the formalism of quasiclassical Green's functions to study the spin dynamics in superfluid ^3He. First, we derive kinetic equations for the spin-dependent distribution function in the bulk superfluid reproducing the results obtained earlier without quasiclassical approximation. Then, we consider spin dynamics near the surface of fully gapped ^3He-B-phase taking into account spin relaxation due to the transitions in the spectrum of localized fermionic states. The lifetimes of longitudinal and transverse spin waves are calculated taking into account the Fermi-liquid corrections which lead to a crucial modification of fermionic spectrum and spin responses.

Strain-induced tunable negative differential resistance in triangle graphene spirals.

PubMed

Tan, Jie; Zhang, Xiaoming; Liu, Wenguan; He, Xiujie; Zhao, Mingwen

2018-05-18

Using non-equilibrium Green's function formalism combined with density functional theory calculations, we investigate the significant changes in electronic and transport properties of triangle graphene spirals (TGSs) in response to external strain. Tunable negative differential resistance (NDR) behavior is predicted. The NDR bias region, NDR width, and peak-to-valley ratio can be well tuned by external strain. Further analysis shows that these peculiar properties can be attributed to the dispersion widths of the p z orbitals. Moreover, the conductance of TGSs is very sensitive to the applied stress, which is promising for applications in nanosensor devices. Our findings reveal a novel approach to produce tunable electronic devices based on graphene spirals.

Multidimensional optical spectroscopy of a single molecule in a current-carrying state

NASA Astrophysics Data System (ADS)

Rahav, S.; Mukamel, S.

2010-12-01

The nonlinear optical signals from an open system consisting of a molecule connected to metallic leads, in response to a sequence of impulsive pulses, are calculated using a superoperator formalism. Two detection schemes are considered: coherent stimulated emission and incoherent fluorescence. The two provide similar but not identical information. The necessary superoperator correlation functions are evaluated either by converting them to ordinary (Hilbert space) operators which are then expanded in many-body states, or by using Wick's theorem for superoperators to factorize them into nonequilibrium two point Green's functions. As an example we discuss a stimulated Raman process that shows resonances involving two different charge states of the molecule in the same signal.

Dominant modal decomposition method

NASA Astrophysics Data System (ADS)

Dombovari, Zoltan

2017-03-01

The paper deals with the automatic decomposition of experimental frequency response functions (FRF's) of mechanical structures. The decomposition of FRF's is based on the Green function representation of free vibratory systems. After the determination of the impulse dynamic subspace, the system matrix is formulated and the poles are calculated directly. By means of the corresponding eigenvectors, the contribution of each element of the impulse dynamic subspace is determined and the sufficient decomposition of the corresponding FRF is carried out. With the presented dominant modal decomposition (DMD) method, the mode shapes, the modal participation vectors and the modal scaling factors are identified using the decomposed FRF's. Analytical example is presented along with experimental case studies taken from machine tool industry.

Impact of incomplete metal coverage on the electrical properties of metal-CNT contacts: A large-scale ab initio study

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

Fediai, Artem, E-mail: artem.fediai@nano.tu-dresden.de; Ryndyk, Dmitry A.; Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden

2016-09-05

Using a dedicated combination of the non-equilibrium Green function formalism and large-scale density functional theory calculations, we investigated how incomplete metal coverage influences two of the most important electrical properties of carbon nanotube (CNT)-based transistors: contact resistance and its scaling with contact length, and maximum current. These quantities have been derived from parameter-free simulations of atomic systems that are as close as possible to experimental geometries. Physical mechanisms that govern these dependences have been identified for various metals, representing different CNT-metal interaction strengths from chemisorption to physisorption. Our results pave the way for an application-oriented design of CNT-metal contacts.

Ambient Noise Green's Function Simulation of Long-Period Ground Motions for Reverse Faulting

NASA Astrophysics Data System (ADS)

Miyake, H.; Beroza, G. C.

2009-12-01

Long-time correlation of ambient seismic noise has been demonstrated as a useful tool for strong ground motion prediction [Prieto and Beroza, 2008]. An important advantage of ambient noise Green's functions is that they can be used for ground motion simulation without resorting to either complex 3-D velocity structure to develop theoretical Green’s functions, or aftershock records for empirical Green’s function analysis. The station-to-station approach inherent to ambient noise Green’s functions imposes some limits to its application, since they are band-limited, applied at the surface, and for a single force. We explore the applicability of this method to strong motion prediction using the 2007 Chuetsu-oki, Japan, earthquake (Mw 6.6, depth = 9 km), which excited long-period ground motions in and around the Kanto basin almost 200 km from the epicenter. We test the performance of ambient noise Green's function for long-period ground motion simulation. We use three components of F-net broadband data at KZK station, which is located near the source region, as a virtual source, and three components of six F-net stations in and around the Kanto basin to calculate the response. An advantage to applying this approach in Japan is that ambient-noise sources are active in diverse directions. The dominant period of the ambient noise for the F-net datasets is mostly 7 s over the year, and amplitudes are largest in winter. This period matches the dominant periods of the Kanto and Niigata basins. For the 9 components of the ambient noise Green’s functions, we have confirmed long-period components corresponding to Love wave and Rayleigh waves that can be used for simulation of the 2007 Chuetsu-oki earthquake. The relative amplitudes, phases, and durations of the ambient noise Green’s functions at the F-net stations in and around the Kanto basin respect to F-net KZK station are fairly well matched with those of the observed ground motions for the 2007 Chuetsu-oki earthquake.

Research on the development of green chemistry technology assessment techniques: a material reutilization case.

PubMed

Hong, Seokpyo; Ahn, Kilsoo; Kim, Sungjune; Gong, Sungyong

2015-01-01

This study presents a methodology that enables a quantitative assessment of green chemistry technologies. The study carries out a quantitative evaluation of a particular case of material reutilization by calculating the level of "greenness" i.e., the level of compliance with the principles of green chemistry that was achieved by implementing a green chemistry technology. The results indicate that the greenness level was enhanced by 42% compared to the pre-improvement level, thus demonstrating the economic feasibility of green chemistry. The assessment technique established in this study will serve as a useful reference for setting the direction of industry-level and government-level technological R&D and for evaluating newly developed technologies, which can greatly contribute toward gaining a competitive advantage in the global market.

ShiftNMFk 1.2

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

Alexandrov, Boian S.; Vesselinov, Velimir V.; Stanev, Valentin

The ShiftNMFk1.2 code, or as we call it, GreenNMFk, represents a hybrid algorithm combining unsupervised adaptive machine learning and Green's function inverse method. GreenNMFk allows an efficient and high performance de-mixing and feature extraction of a multitude of nonnegative signals that change their shape propagating through the medium. The signals are mixed and recorded by a network of uncorrelated sensors. The code couples Non-negative Matrix Factorization (NMF) and inverse-analysis Green's functions method. GreenNMF synergistically performs decomposition of the recorded mixtures, finds the number of the unknown sources and uses the Green's function of the governing partial differential equation to identifymore » the unknown sources and their charecteristics. GreenNMF can be applied directly to any problem controlled by a known partial-differential parabolic equation where mixtures of an unknown number of sources are measured at multiple locations. Full GreenNMFk method is a subject LANL U.S. Patent application S133364.000 August, 2017. The ShiftNMFk 1.2 version here is a toy version of this method that can work with a limited number of unknown sources (4 or less).« less

Breakdown of separability due to confinement

NASA Astrophysics Data System (ADS)

Man'ko, V. I.; Markovich, L. A.; Messina, A.

2017-12-01

A simple system of two particles in a bidimensional configurational space S is studied. The possibility of breaking in S the time-independent Schrodinger equation of the system into two separated one-dimensional one-body Schrodinger equations is assumed. In this paper, we focus on how the latter property is countered by imposing such boundary conditions as confinement to a limited region of S and/or restrictions on the joint coordinate probability density stemming from the sign-invariance condition of the relative coordinate (an impenetrability condition). Our investigation demonstrates the reducibility of the problem under scrutiny into that of a single particle living in a limited domain of its bidimensional configurational space. These general ideas are illustrated introducing the coordinates Xc and x of the center of mass of two particles and of the associated relative motion, respectively. The effects of the confinement and the impenetrability are then analyzed by studying with the help of an appropriate Green's function and the time evolution of the covariance of Xc and x. Moreover, to calculate the state of a single particle constrained within a square, a rhombus, a triangle and a rectangle, the Green's function expression in terms of Jacobi θ3-function is applied. All the results are illustrated by examples.

Theoretical study of the dependence of single impurity Anderson model on various parameters within distributional exact diagonalization method

NASA Astrophysics Data System (ADS)

Syaina, L. P.; Majidi, M. A.

2018-04-01

Single impurity Anderson model describes a system consisting of non-interacting conduction electrons coupled with a localized orbital having strongly interacting electrons at a particular site. This model has been proven successful to explain the phenomenon of metal-insulator transition through Anderson localization. Despite the well-understood behaviors of the model, little has been explored theoretically on how the model properties gradually evolve as functions of hybridization parameter, interaction energy, impurity concentration, and temperature. Here, we propose to do a theoretical study on those aspects of a single impurity Anderson model using the distributional exact diagonalization method. We solve the model Hamiltonian by randomly generating sampling distribution of some conducting electron energy levels with various number of occupying electrons. The resulting eigenvalues and eigenstates are then used to define the local single-particle Green function for each sampled electron energy distribution using Lehmann representation. Later, we extract the corresponding self-energy of each distribution, then average over all the distributions and construct the local Green function of the system to calculate the density of states. We repeat this procedure for various values of those controllable parameters, and discuss our results in connection with the criteria of the occurrence of metal-insulator transition in this system.

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria.

PubMed

Reichardt, Thomas A; Collins, Aaron M; McBride, Robert C; Behnke, Craig A; Timlin, Jerilyn A

2014-08-20

We assess the measurement of hyperspectral reflectance for outdoor monitoring of green algae and cyanobacteria cultures with a multichannel, fiber-coupled spectroradiometer. Reflectance data acquired over a 4-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, which is dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximated as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water-surface reflection of sunlight and skylight. For the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a nonsampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared with auxiliary measurements and physics-based calculations. The model-derived magnitudes of sunlight and skylight water-surface reflections compare favorably with Fresnel reflectance calculations, while the model-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. Finally, the water temperatures derived from the reflectance model exhibit excellent agreement with thermocouple measurements during the morning hours but correspond to significantly elevated temperatures in the afternoon hours.

Use of Green's functions in the numerical solution of two-point boundary value problems

NASA Technical Reports Server (NTRS)

Gallaher, L. J.; Perlin, I. E.

1974-01-01

This study investigates the use of Green's functions in the numerical solution of the two-point boundary value problem. The first part deals with the role of the Green's function in solving both linear and nonlinear second order ordinary differential equations with boundary conditions and systems of such equations. The second part describes procedures for numerical construction of Green's functions and considers briefly the conditions for their existence. Finally, there is a description of some numerical experiments using nonlinear problems for which the known existence, uniqueness or convergence theorems do not apply. Examples here include some problems in finding rendezvous orbits of the restricted three body system.

Analysis of Discontinuities in a Rectangular Waveguide Using Dyadic Green's Function Approach in Conjunction with Method of Moments

NASA Technical Reports Server (NTRS)

Deshpande, M. D.

1997-01-01

The dyadic Green's function for an electric current source placed in a rectangular waveguide is derived using a magnetic vector potential approach. A complete solution for the electric and magnetic fields including the source location is obtained by simple differentiation of the vector potential around the source location. The simple differentiation approach which gives electric and magnetic fields identical to an earlier derivation is overlooked by the earlier workers in the derivation of the dyadic Green's function particularly around the source location. Numerical results obtained using the Green's function approach are compared with the results obtained using the Finite Element Method (FEM).

On singular cases in the design derivative of Green's functional

NASA Technical Reports Server (NTRS)

Reiss, Robert

1987-01-01

The author's prior development of a general abstract representation for the design sensitivities of Green's functional for linear structural systems is extended to the case where the structural stiffness vanishes at an internal location. This situation often occurs in the optimal design of structures. Most optimality criteria require that optimally designed beams be statically determinate. For clamped-pinned beams, for example, this is possible only if the flexural stiffness vanishes at some intermediate location. The Green's function for such structures depends upon the stiffness and the location where it vanishes. A precise representation for Green's function's sensitivity to the location of vanishing stiffness is presented for beams and axisymmetric plates.

Irreducible Green's functions method for a quantum dot coupled to metallic and superconducting leads

NASA Astrophysics Data System (ADS)

Górski, Grzegorz; Kucab, Krzysztof

2017-05-01

Using irreducible Green's functions (IGF) method we analyse the Coulomb interaction dependence of the spectral functions and the transport properties of a quantum dot coupled to isotropic superconductor and metallic leads (SC-QD-N). The irreducible Green's functions method is the modification of classical equation of motion technique. The IGF scheme is based on differentiation of double-time Green's functions, both over the primary and secondary times. The IGF method allows to obtain the spectral functions for equilibrium and non-equilibrium impurity Anderson model used for SC-QD-N system. By the numerical computations, we show the change of spectral and the anomalous densities under the influence of the Coulomb interactions. The observed sign change of the anomalous spectral density can be used as the criterion of the SC singlet-Kondo singlet transition.

Three-sphere low-Reynolds-number swimmer with a cargo container.

PubMed

Golestanian, R

2008-01-01

A recently introduced model for an autonomous swimmer at low Reynolds number that is comprised of three spheres connected by two arms is considered when one of the spheres has a large radius. The Stokes hydrodynamic flow associated with the swimming strokes and net motion of this system can be studied analytically using the Stokes Green's function of a point force in front of a sphere of arbitrary radius R provided by Oseen. The swimming velocity is calculated, and shown to scale as 1/R3 with the radius of the sphere.

Nonminimally coupled massive scalar field in a 2D black hole: Exactly solvable model

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

Frolov, V.; Zelnikov, A.

2001-06-15

We study a nonminimal massive scalar field in the background of a two-dimensional black hole spacetime. We consider the black hole which is the solution of the 2D dilaton gravity derived from string-theoretical models. We find an explicit solution in a closed form for all modes and the Green function of the scalar field with an arbitrary mass and a nonminimal coupling to the curvature. Greybody factors, the Hawking radiation, and 2>{sup ren} are calculated explicitly for this exactly solvable model.

Active microwave remote sensing of an anisotropic random medium layer

NASA Technical Reports Server (NTRS)

Lee, J. K.; Kong, J. A.

1985-01-01

A two-layer anisotropic random medium model has been developed to study the active remote sensing of the earth. The dyadic Green's function for a two-layer anisotropic medium is developed and used in conjunction with the first-order Born approximation to calculate the backscattering coefficients. It is shown that strong cross-polarization occurs in the single scattering process and is indispensable in the interpretation of radar measurements of sea ice at different frequencies, polarizations, and viewing angles. The effects of anisotropy on the angular responses of backscattering coefficients are also illustrated.

Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111).

PubMed

Wilhelm, Jan; Walz, Michael; Stendel, Melanie; Bagrets, Alexei; Evers, Ferdinand

2013-05-14

We present a modification of the standard electron transport methodology based on the (non-equilibrium) Green's function formalism to efficiently simulate STM-images. The novel feature of this method is that it employs an effective embedding technique that allows us to extrapolate properties of metal substrates with adsorbed molecules from quantum-chemical cluster calculations. To illustrate the potential of this approach, we present an application to STM-images of C58-dimers immobilized on Au(111)-surfaces that is motivated by recent experiments.

Electron-phonon interaction in quantum transport through quantum dots and molecular systems

NASA Astrophysics Data System (ADS)

Ojeda, J. H.; Duque, C. A.; Laroze, D.

2016-12-01

The quantum transport and effects of decoherence properties are studied in quantum dots systems and finite homogeneous chains of aromatic molecules connected to two semi-infinite leads. We study these systems based on the tight-binding approach through Green's function technique within a real space renormalization and polaron transformation schemes. In particular, we calculate the transmission probability following the Landauer-Büttiker formalism, the I - V characteristics and the noise power of current fluctuations taken into account the decoherence. Our results may explain the inelastic effects through nanoscopic systems.

Unusual structures of MgF5- superhalogen anion

NASA Astrophysics Data System (ADS)

Anusiewicz, Iwona; Skurski, Piotr

2007-05-01

The vertical electron detachment energies (VDE) of three MgF5- anions were calculated at the outer valence Green function level with the 6-311 + G(3df) basis sets. This species was found to form unusual geometrical structures each of which corresponds to an anionic state exhibiting superhalogen nature. The global minimum structure was described as a system in which two central magnesium atoms are linked via symmetrical triangle formed by three fluorine atoms. Extremely large electron binding energies of these anions (exceeding 8.5 eV in all cases) were predicted and discussed.

Coherency of seismic noise, Green functions and site effects

NASA Astrophysics Data System (ADS)

Prieto, G. A.; Beroza, G. C.

2007-12-01

The newly rediscovered methodology of cross correlating seismic noise (or seismic coda) to retrieve the Green function takes advantage of the coherency of the signals across a set of stations. Only coherent signals are expected to emerge after stacking over a long enough time. Cross-correlation has a significant disadvantage for this purpose, in that the Green function recovered is convolved with the source-time function of the noise source. For seismic waves, this can mean that the microseism peak dominates the signal. We show how the use of the transfer function between sensors provides a better resolved Green function (after inverse Fourier transform), because the deconvolution process removes the effect of the noise source-time function. In addition, we compute the coherence of the seismic noise as a function of frequency and distance, providing information about the effective frequency band over which Green function retrieval is possible. The coherence may also be used in resolution analysis for time reversal as a constraint on the de-coherence length (the distance between sensors over which the signals become uncorrelated). We use the information from the transfer function and the coherence to examine wave propagation effects (attenuation and site effects) for closely spaced stations compared to a reference station.

Dispersion and line shape of plasmon satellites in one, two, and three dimensions

DOE PAGES

Vigil-Fowler, Derek; Louie, Steven G.; Lischner, Johannes

2016-06-27

Using state-of-the-art many-body Green's function calculations based on the GW plus cumulant approach, we analyze the properties of plasmon satellites in the electron spectral function resulting from electron-plasmon interactions in one-, two-, and three-dimensional systems. Specifically, we show how their dispersion relation, line shape, and linewidth are related to the properties of the constituent electrons and plasmons. In addition, to gain insight into the many-body processes giving rise to the formation of plasmon satellites, we connect the GW plus cumulant approach to a many-body wave-function picture of electron-plasmon interactions and introduce the coupling-strength-weighted electron-plasmon joint density states as a powerfulmore » concept for understanding plasmon satellites.« less

Multiple and Single Green Area Measurements and Classification Using Phantom Images in Comparison with Derived Experimental Law

NASA Astrophysics Data System (ADS)

Abu-Zaid, N. A. M.

2017-11-01

In many circumstances, it is difficult for humans to reach some areas, due to its topography, personal safety, or security regulations in the country. Governments and persons need to calculate those areas and classify the green parts for reclamation to benefit from it.To solve this problem, this research proposes to use a phantom air plane to capture a digital image for the targeted area, then use a segmentation algorithm to separate the green space and calculate it's area. It was necessary to deal with two problems. The first is the variable elevation at which an image was taken, which leads to a change in the physical area of each pixel. To overcome this problem a fourth degree polynomial was fit to some experimental data. The second problem was the existence of different unconnected pieces of green areas in a single image, but we might be interested only in one of them. To solve this problem, the probability of classifying the targeted area as green was increased, while the probability of other untargeted sections was decreased by the inclusion of parts of it as non-green. A practical law was also devised to measure the target area in the digital image for comparison purposes with practical measurements and the polynomial fit.

Pinch technique and the Batalin-Vilkovisky formalism

NASA Astrophysics Data System (ADS)

Binosi, Daniele; Papavassiliou, Joannis

2002-07-01

In this paper we take the first step towards a nondiagrammatic formulation of the pinch technique. In particular we proceed into a systematic identification of the parts of the one-loop and two-loop Feynman diagrams that are exchanged during the pinching process in terms of unphysical ghost Green's functions; the latter appear in the standard Slavnov-Taylor identity satisfied by the tree-level and one-loop three-gluon vertex. This identification allows for the consistent generalization of the intrinsic pinch technique to two loops, through the collective treatment of entire sets of diagrams, instead of the laborious algebraic manipulation of individual graphs, and sets up the stage for the generalization of the method to all orders. We show that the task of comparing the effective Green's functions obtained by the pinch technique with those computed in the background field method Feynman gauge is significantly facilitated when employing the powerful quantization framework of Batalin and Vilkovisky. This formalism allows for the derivation of a set of useful nonlinear identities, which express the background field method Green's functions in terms of the conventional (quantum) ones and auxiliary Green's functions involving the background source and the gluonic antifield; these latter Green's functions are subsequently related by means of a Schwinger-Dyson type of equation to the ghost Green's functions appearing in the aforementioned Slavnov-Taylor identity.

A single-sided representation for the homogeneous Green's function of a unified scalar wave equation.

PubMed

Wapenaar, Kees

2017-06-01

A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.

Band-limited Green's Functions for Quantitative Evaluation of Acoustic Emission Using the Finite Element Method

NASA Technical Reports Server (NTRS)

Leser, William P.; Yuan, Fuh-Gwo; Leser, William P.

2013-01-01

A method of numerically estimating dynamic Green's functions using the finite element method is proposed. These Green's functions are accurate in a limited frequency range dependent on the mesh size used to generate them. This range can often match or exceed the frequency sensitivity of the traditional acoustic emission sensors. An algorithm is also developed to characterize an acoustic emission source by obtaining information about its strength and temporal dependence. This information can then be used to reproduce the source in a finite element model for further analysis. Numerical examples are presented that demonstrate the ability of the band-limited Green's functions approach to determine the moment tensor coefficients of several reference signals to within seven percent, as well as accurately reproduce the source-time function.

Photoabsorption of green and red fluorescent protein chromophore anions in vacuo.

PubMed

Wan, Songbo; Liu, Shasha; Zhao, Guangjiu; Chen, Maodu; Han, Keli; Sun, Mengtao

2007-09-01

Photoabsorption properties of green and red fluorescent protein chromophore anions in vacuo were investigated theoretically, based on the experimental results in gas phase [Phys. Rev. Lett. 2001, 87, 228102; Phys. Rev. Lett. 2003, 90, 118103]. Their calculated transition energies in absorption with TD-DFT and ZINDO methods are directly compared to the experimental reports in gas phase, and the calculations with ZINDO method can correctly reproduce the absorption spectra. The orientation and strength of their transition dipole moments were revealed with transition density. We also showed the orientation and result of their intramolecular charge transfer with transition difference density. The calculated results show that with the increase of the extended conjugated system, the orientation of transition dipole moments and the orientation of charge transfer can be reversed. They are the linear responds with the external electric fields. These theoretical results reveal the insight understanding of the photoinduced dynamics of green and red fluorescent protein chromophore anions and cations in vacuo.

Power-law tails and non-Markovian dynamics in open quantum systems: An exact solution from Keldysh field theory

NASA Astrophysics Data System (ADS)

Chakraborty, Ahana; Sensarma, Rajdeep

2018-03-01

The Born-Markov approximation is widely used to study the dynamics of open quantum systems coupled to external baths. Using Keldysh formalism, we show that the dynamics of a system of bosons (fermions) linearly coupled to a noninteracting bosonic (fermionic) bath falls outside this paradigm if the bath spectral function has nonanalyticities as a function of frequency. In this case, we show that the dissipative and noise kernels governing the dynamics have distinct power-law tails. The Green's functions show a short-time "quasi"-Markovian exponential decay before crossing over to a power-law tail governed by the nonanalyticity of the spectral function. We study a system of bosons (fermions) hopping on a one-dimensional lattice, where each site is coupled linearly to an independent bath of noninteracting bosons (fermions). We obtain exact expressions for the Green's functions of this system, which show power-law decay ˜|t - t'|-3 /2 . We use these to calculate the density and current profile, as well as unequal-time current-current correlators. While the density and current profiles show interesting quantitative deviations from Markovian results, the current-current correlators show qualitatively distinct long-time power-law tails |t - t'|-3 characteristic of non-Markovian dynamics. We show that the power-law decays survive in the presence of interparticle interaction in the system, but the crossover time scale is shifted to larger values with increasing interaction strength.

Modeling and inversion of the microtremor H/ V spectral ratio: physical basis behind the diffuse field approach

NASA Astrophysics Data System (ADS)

Sánchez-Sesma, Francisco J.

2017-07-01

Microtremor H/ V spectral ratio (MHVSR) has gained popularity to assess the dominant frequency of soil sites. It requires measurement of ground motion due to seismic ambient noise at a site and a relatively simple processing. Theory asserts that the ensemble average of the autocorrelation of motion components belonging to a diffuse field at a given receiver gives the directional energy densities (DEDs) which are proportional to the imaginary parts of the Green's function components when both source and receiver are the same point and the directions of force and response coincide. Therefore, the MHVSR can be modeled as the square root of 2 × Im G 11/Im G 33, where Im G 11 and Im G 33 are the imaginary parts of Green's functions at the load point for the horizontal (sub-index 1) and vertical (sub-index 3) components, respectively. This connection has physical implications that emerge from the duality DED force and allows understanding the behavior of the MHVSR. For a given model, the imaginary parts of the Green's functions are integrals along a radial wavenumber. To deal with these integrals, we have used either the popular discrete wavenumber method or the Cauchy's residue theorem at the poles that account for surface waves normal modes giving the contributions due to Rayleigh and Love waves. For the retrieval of the velocity structure, one can minimize the weighted differences between observations and calculated values using the strategy of an inversion scheme. In this research, we used simulated annealing but other optimization techniques can be used as well. This last approach allows computing separately the contributions of different wave types. An example is presented for the mouth of Andarax River at Almería, Spain. [Figure not available: see fulltext.

Anisotropic thermoelectric behavior in armchair and zigzag mono- and fewlayer MoS2 in thermoelectric generator applications.

PubMed

Arab, Abbas; Li, Qiliang

2015-09-03

In this work, we have studied thermoelectric properties of monolayer and fewlayer MoS2 in both armchair and zigzag orientations. Density functional theory (DFT) using non-equilibrium Green's function (NEGF) method has been implemented to calculate the transmission spectra of mono- and fewlayer MoS2 in armchair and zigzag directions. Phonon transmission spectra are calculated based on parameterization of Stillinger-Weber potential. Thermoelectric figure of merit, ZT, is calculated using these electronic and phonon transmission spectra. In general, a thermoelectric generator is composed of thermocouples made of both n-type and p-type legs. Based on our calculations, monolayer MoS2 in armchair orientation is found to have the highest ZT value for both p-type and n-type legs compared to all other armchair and zigzag structures. We have proposed a thermoelectric generator based on monolayer MoS2 in armchair orientation. Moreover, we have studied the effect of various dopant species on thermoelectric current of our proposed generator. Further, we have compared output current of our proposed generator with those of Silicon thin films. Results indicate that thermoelectric current of MoS2 armchair monolayer is several orders of magnitude higher than that of Silicon thin films.

Relativistic effects in ab initio electron-nucleus scattering

NASA Astrophysics Data System (ADS)

Rocco, Noemi; Leidemann, Winfried; Lovato, Alessandro; Orlandini, Giuseppina

2018-05-01

The electromagnetic responses obtained from Green's function Monte Carlo (GFMC) calculations are based on realistic treatments of nuclear interactions and currents. The main limitations of this method comes from its nonrelativistic nature and its computational cost, the latter hampering the direct evaluation of the inclusive cross sections as measured by experiments. We extend the applicability of GFMC in the quasielastic region to intermediate momentum transfers by performing the calculations in a reference frame that minimizes nucleon momenta. Additional relativistic effects in the kinematics are accounted for employing the two-fragment model. In addition, we developed a novel algorithm, based on the concept of first-kind scaling, to compute the inclusive electromagnetic cross section of 4He through an accurate and reliable interpolation of the response functions. A very good agreement is obtained between theoretical and experimental cross sections for a variety of kinematical setups. This offers a promising prospect for the data analysis of neutrino-oscillation experiments that requires an accurate description of nuclear dynamics in which relativistic effects are fully accounted for.

Effects of the molecule-electrode interface on the low-bias conductance of Cu-H2-Cu single-molecule junctions.

PubMed

Jiang, Zhuoling; Wang, Hao; Shen, Ziyong; Sanvito, Stefano; Hou, Shimin

2016-07-28

The atomic structure and electronic transport properties of a single hydrogen molecule connected to both symmetric and asymmetric Cu electrodes are investigated by using the non-equilibrium Green's function formalism combined with the density functional theory. Our calculations show that in symmetric Cu-H2-Cu junctions, the low-bias conductance drops rapidly upon stretching, while asymmetric ones present a low-bias conductance spanning the 0.2-0.3 G0 interval for a wide range of electrode separations. This is in good agreement with experiments on Cu atomic contacts in a hydrogen environment. Furthermore, the distribution of the calculated vibrational energies of the two hydrogen atoms in the asymmetric Cu-H2-Cu junction is also consistent with experiments. These findings provide clear evidence for the formation of asymmetric Cu-H2-Cu molecular junctions in breaking Cu atomic contacts in the presence of hydrogen and are also helpful for the design of molecular devices with Cu electrodes.

Indocyanine green. Its use as an early indicator of hepatic dysfunction following injury in man.

PubMed

Gottlieb, M E; Stratton, H H; Newell, J C; Shah, D M

1984-03-01

To evaluate hepatic function, the kinetics of indocyanine green clearance were studied in seven injured patients with hepatic venous catheters. Indocyanine green clearance after a bolus injection of 20 mg was relatively monoexponential on the first day after injury. Following this, a second slower compartment of indocyanine green clearance was uniformly evident, becoming most prominent around the fourth day after injury. Indocyanine green clearance again became more uniform as recovery continued. Fractional indocyanine green extraction ten minutes after injection decreased from 0.9 on the first day after injury to 0.2 three days later, and then returned to 0.7 on the seventh day after injury. These decreases in indocyanine green clearance preceded an increase in total serum bilirubin concentration to a mean value of 1.9 mg/dL. Indocyanine green clearance was thus found to be an early and sensitive indicator of impaired hepatic function.

CFD Analysis to Calculate the Optimal Air Velocity in Drying Green Tea Process Using Fluidized Bed Dryer

NASA Astrophysics Data System (ADS)

Yohana, Eflita; Nugraha, Afif Prasetya; Diana, Ade Eva; Mahawan, Ilham; Nugroho, Sri

2018-02-01

Tea processing is basically distinguished into three types which black tea, green tea, and oolong tea. Green tea is processed by heating and drying the leaves. Green tea factories in Indonesia are generally using the process of drying by panning the leaves. It is more recommended to use the fluidization process to speed up the drying process as the quality of the tea can be maintained. Bubbling fluidization is expected to occur in this research. It is a process of bubbles are formed in the fluidization. The effectiveness of the drying process in a fluidized bed dryer machine needs to be improved by using a CFD simulation method to proof that umf < u < ut, where the average velocity value is limited by the minimum and the maximum velocity of the calculation the experimental data. The minimum and the maximum velocity value of the fluidization is 0.96 m/s and 8.2 m/s. The result of the simulation obtained that the average velocity of the upper bed part is 1.81 m/s. From the results obtained, it can be concluded that the calculation and the simulation data is in accordance with the condition of bubbling fluidization in fluidized bed dryer.

University of California Conference on Statistical Mechanics (4th) Held March 26-28, 1990

DTIC Science & Technology

1990-03-28

and S. Lago, Chem. Phys., Z, 5750 (1983) Shear Viscosity Calculation via Equilibrium Molecular Dynamics: Einstenian vs. Green - Kubo Formalism by Adel A...through the application of the Green - Kubo approach. Although the theoretical equivalence between both formalisms was demonstrated by Helfand [3], their...like equations and of different expressions based on the Green - Kubo formalism. In contrast to Hoheisel and Vogelsang’s conclusions [2], we find that

DYNAMIC PLANE-STRAIN SHEAR RUPTURE WITH A SLIP-WEAKENING FRICTION LAW CALCULATED BY A BOUNDARY INTEGRAL METHOD.

USGS Publications Warehouse

Andrews, D.J.

1985-01-01

A numerical boundary integral method, relating slip and traction on a plane in an elastic medium by convolution with a discretized Green function, can be linked to a slip-dependent friction law on the fault plane. Such a method is developed here in two-dimensional plane-strain geometry. Spontaneous plane-strain shear ruptures can make a transition from sub-Rayleigh to near-P propagation velocity. Results from the boundary integral method agree with earlier results from a finite difference method on the location of this transition in parameter space. The methods differ in their prediction of rupture velocity following the transition. The trailing edge of the cohesive zone propagates at the P-wave velocity after the transition in the boundary integral calculations. Refs.

Numerical analysis of band tails in nanowires and their effects on the performance of tunneling field-effect transistors

NASA Astrophysics Data System (ADS)

Tanaka, Takahisa; Uchida, Ken

2018-06-01

Band tails in heavily doped semiconductors are one of the important parameters that determine transfer characteristics of tunneling field-effect transistors. In this study, doping concentration and doing profile dependences of band tails in heavily doped Si nanowires were analyzed by a nonequilibrium Green function method. From the calculated band tails, transfer characteristics of nanowire tunnel field-effect transistors were numerically analyzed by Wentzel–Kramer–Brillouin approximation with exponential barriers. The calculated transfer characteristics demonstrate that the band tails induced by dopants degrade the subthreshold slopes of Si nanowires from 5 to 56 mV/dec in the worst case. On the other hand, surface doping leads to a high drain current while maintaining a small subthreshold slope.

Microscopic theory of longitudinal sound velocity in charge ordered manganites.

PubMed

Rout, G C; Panda, S

2009-10-14

A microscopic theory of longitudinal sound velocity in a manganite system is reported here. The manganite system is described by a model Hamiltonian consisting of charge density wave (CDW) interaction in the e(g) band, an exchange interaction between spins of the itinerant e(g) band electrons and the core t(2g) electrons, and the Heisenberg interaction of the core level spins. The magnetization and the CDW order parameters are considered within mean-field approximations. The phonon Green's function was calculated by Zubarev's technique and hence the longitudinal velocity of sound was finally calculated for the manganite system. The results show that the elastic spring involved in the velocity of sound exhibits strong stiffening in the CDW phase with a decrease in temperature as observed in experiments.

Multi-orbit tight binding calculations for spin transfer torque in magnetic tunneling junctions

NASA Astrophysics Data System (ADS)

You, Chun-Yeol; Han, Jae-Ho; Lee, Hyun-Woo

2012-04-01

We investigate the spin transfer torque (STT) with multi-orbit tight binding model in the magnetic tunneling junctions (MTJs). So far, most of the theoretical works based on the non-equilibrium Keldysh Green's function method employ a single band model for the simplicity, except a few first principle studies. Even though the single band model captures main physics of STT in MTJ, multi-band calculation reveals new features of the STT that depend on band parameters, such as insulator bandgap, inter-band hopping energy of the ferromagnetic layer. We find that the sign change of perpendicular torkance with bandgap of the insulator layer, and when we allow the inter-band hopping, the bias dependences of perpendicular STT are dramatically changed, while no noticeable changes in parallel STT are found.

The statistics of gravitational lenses. III - Astrophysical consequences of quasar lensing

NASA Technical Reports Server (NTRS)

Ostriker, J. P.; Vietri, M.

1986-01-01

The method of Schmidt and Green (1983) for calculating the luminosity function of quasars is combined with gravitational-lensing theory to compute expected properties of lensed systems. Multiple quasar images produced by galaxies are of order 0.001 of the observed quasars, with the numbers over the whole sky calculated to be (0.86, 120, 1600) to limiting B magnitudes of (16, 19, 22). The amount of 'false evolution' is small except for an interesting subset of apparently bright, large-redshift objects for which minilensing by starlike objects may be important. Some of the BL Lac objects may be in this category, with the galaxy identified as the parent object really a foreground object within which stars have lensed a background optically violent variable quasar.

Associations of Cognitive Function Scores with Carbon Dioxide, Ventilation, and Volatile Organic Compound Exposures in Office Workers: A Controlled Exposure Study of Green and Conventional Office Environments.

PubMed

Allen, Joseph G; MacNaughton, Piers; Satish, Usha; Santanam, Suresh; Vallarino, Jose; Spengler, John D

2016-06-01

The indoor built environment plays a critical role in our overall well-being because of both the amount of time we spend indoors (~90%) and the ability of buildings to positively or negatively influence our health. The advent of sustainable design or green building strategies reinvigorated questions regarding the specific factors in buildings that lead to optimized conditions for health and productivity. We simulated indoor environmental quality (IEQ) conditions in "Green" and "Conventional" buildings and evaluated the impacts on an objective measure of human performance: higher-order cognitive function. Twenty-four participants spent 6 full work days (0900-1700 hours) in an environmentally controlled office space, blinded to test conditions. On different days, they were exposed to IEQ conditions representative of Conventional [high concentrations of volatile organic compounds (VOCs)] and Green (low concentrations of VOCs) office buildings in the United States. Additional conditions simulated a Green building with a high outdoor air ventilation rate (labeled Green+) and artificially elevated carbon dioxide (CO2) levels independent of ventilation. On average, cognitive scores were 61% higher on the Green building day and 101% higher on the two Green+ building days than on the Conventional building day (p < 0.0001). VOCs and CO2 were independently associated with cognitive scores. Cognitive function scores were significantly better under Green+ building conditions than in the Conventional building conditions for all nine functional domains. These findings have wide-ranging implications because this study was designed to reflect conditions that are commonly encountered every day in many indoor environments. Allen JG, MacNaughton P, Satish U, Santanam S, Vallarino J, Spengler JD. 2016. Associations of cognitive function scores with carbon dioxide, ventilation, and volatile organic compound exposures in office workers: a controlled exposure study of green and conventional office environments. Environ Health Perspect 124:805-812; http://dx.doi.org/10.1289/ehp.1510037.

Internal wave energy flux from density perturbations in nonlinear stratifications

NASA Astrophysics Data System (ADS)

Lee, Frank M.; Allshouse, Michael R.; Swinney, Harry L.; Morrison, P. J.

2017-11-01

Tidal flow over the topography at the bottom of the ocean, whose density varies with depth, generates internal gravity waves that have a significant impact on the energy budget of the ocean. Thus, understanding the energy flux (J = p v) is important, but it is difficult to measure simultaneously the pressure and velocity perturbation fields, p and v . In a previous work, a Green's-function-based method was developed to calculate the instantaneous p, v , and thus J , given a density perturbation field for a constant buoyancy frequency N. Here we extend the previous analytic Green's function work to include nonuniform N profiles, namely the tanh-shaped and linear cases, because background density stratifications that occur in the ocean and some experiments are nonlinear. In addition, we present a finite-difference method for the general case where N has an arbitrary profile. Each method is validated against numerical simulations. The methods we present can be applied to measured density perturbation data by using our MATLAB graphical user interface EnergyFlux. PJM was supported by the U.S. Department of Energy Contract DE-FG05-80ET-53088. HLS and MRA were supported by ONR Grant No. N000141110701.

A Green's function method for heavy ion beam transport

NASA Technical Reports Server (NTRS)

Shinn, J. L.; Wilson, J. W.; Schimmerling, W.; Shavers, M. R.; Miller, J.; Benton, E. V.; Frank, A. L.; Badavi, F. F.

1995-01-01

The use of Green's function has played a fundamental role in transport calculations for high-charge high-energy (HZE) ions. Two recent developments have greatly advanced the practical aspects of implementation of these methods. The first was the formulation of a closed-form solution as a multiple fragmentation perturbation series. The second was the effective summation of the closed-form solution through nonperturbative techniques. The nonperturbative methods have been recently extended to an inhomogeneous, two-layer transport media to simulate the lead scattering foil present in the Lawrence Berkeley Laboratories (LBL) biomedical beam line used for cancer therapy. Such inhomogeneous codes are necessary for astronaut shielding in space. The transport codes utilize the Langley Research Center atomic and nuclear database. Transport code and database evaluation are performed by comparison with experiments performed at the LBL Bevalac facility using 670 A MeV 20Ne and 600 A MeV 56Fe ion beams. The comparison with a time-of-flight and delta E detector measurement for the 20Ne beam and the plastic nuclear track detectors for 56Fe show agreement up to 35%-40% in water and aluminium targets, respectively.

The Mott transition in the strong coupling perturbation theory

NASA Astrophysics Data System (ADS)

Sherman, A.

2015-01-01

Using the strong coupling diagram technique a self-consistent equation for the electron Green's function is derived for the repulsive Hubbard model. Terms of two lowest orders of the ratio of the bandwidth Δ to the Hubbard repulsion U are taken into account in the irreducible part of the Larkin equation. The obtained equation is shown to retain causality and reduces to Green's function of uncorrelated electrons in the limit U → 0. Calculations were performed for the semi-elliptical initial band. It is shown that the approximation describes the Mott transition, which occurs at Uc =√{ 3 } Δ / 2. This value coincides with that obtained in the Hubbard-III approximation. At half-filling, for 0 < U Uc the Mott gap disappears.

Development and preliminary verification of the 3D core neutronic code: COCO

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

Lu, H.; Mo, K.; Li, W.

As the recent blooming economic growth and following environmental concerns (China)) is proactively pushing forward nuclear power development and encouraging the tapping of clean energy. Under this situation, CGNPC, as one of the largest energy enterprises in China, is planning to develop its own nuclear related technology in order to support more and more nuclear plants either under construction or being operation. This paper introduces the recent progress in software development for CGNPC. The focus is placed on the physical models and preliminary verification results during the recent development of the 3D Core Neutronic Code: COCO. In the COCO code,more » the non-linear Green's function method is employed to calculate the neutron flux. In order to use the discontinuity factor, the Neumann (second kind) boundary condition is utilized in the Green's function nodal method. Additionally, the COCO code also includes the necessary physical models, e.g. single-channel thermal-hydraulic module, burnup module, pin power reconstruction module and cross-section interpolation module. The preliminary verification result shows that the COCO code is sufficient for reactor core design and analysis for pressurized water reactor (PWR). (authors)« less

The Prediction and Analysis of Jet Flows and Scattered Turbulent Mixing Noise about Flight Vehicle Airframes

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2014-01-01

Jet flows interacting with nearby surfaces exhibit a complex behavior in which acoustic and aerodynamic characteristics are altered. The physical understanding and prediction of these characteristics are essential to designing future low noise aircraft. A new approach is created for predicting scattered jet mixing noise that utilizes an acoustic analogy and steady Reynolds-averaged Navier-Stokes solutions. A tailored Green's function accounts for the propagation of mixing noise about the airframe and is calculated numerically using a newly developed ray tracing method. The steady aerodynamic statistics, associated unsteady sound source, and acoustic intensity are examined as jet conditions are varied about a large flat plate. A non-dimensional number is proposed to estimate the effect of the aerodynamic noise source relative to jet operating condition and airframe position.The steady Reynolds-averaged Navier-Stokes solutions, acoustic analogy, tailored Green's function, non-dimensional number, and predicted noise are validated with a wide variety of measurements. The combination of the developed theory, ray tracing method, and careful implementation in a stand-alone computer program result in an approach that is more first principles oriented than alternatives, computationally efficient, and captures the relevant physics of fluid-structure interaction.

The Prediction and Analysis of Jet Flows and Scattered Turbulent Mixing Noise About Flight Vehicle Airframes

NASA Technical Reports Server (NTRS)

Miller, Steven A.

2014-01-01

Jet flows interacting with nearby surfaces exhibit a complex behavior in which acoustic and aerodynamic characteristics are altered. The physical understanding and prediction of these characteristics are essential to designing future low noise aircraft. A new approach is created for predicting scattered jet mixing noise that utilizes an acoustic analogy and steady Reynolds-averaged Navier-Stokes solutions. A tailored Green's function accounts for the propagation of mixing noise about the air-frame and is calculated numerically using a newly developed ray tracing method. The steady aerodynamic statistics, associated unsteady sound source, and acoustic intensity are examined as jet conditions are varied about a large at plate. A non-dimensional number is proposed to estimate the effect of the aerodynamic noise source relative to jet operating condition and airframe position. The steady Reynolds-averaged Navier-Stokes solutions, acoustic analogy, tailored Green's function, non- dimensional number, and predicted noise are validated with a wide variety of measurements. The combination of the developed theory, ray tracing method, and careful implementation in a stand-alone computer program result in an approach that is more first principles oriented than alternatives, computationally efficient, and captures the relevant physics of fluid-structure interaction.

Coupled Waves on a Periodically Supported Timoshenko Beam

NASA Astrophysics Data System (ADS)

HECKL, MARIA A.

2002-05-01

A mathematical model is presented for the propagation of structural waves on an infinitely long, periodically supported Timoshenko beam. The wave types that can exist on the beam are bending waves with displacements in the horizontal and vertical directions, compressional waves and torsional waves. These waves are affected by the periodic supports in two ways: their dispersion relation spectra show passing and stopping bands, and coupling of the different wave types tends to occur. The model in this paper could represent a railway track where the beam represents the rail and an appropriately chosen support type represents the pad/sleeper/ballast system of a railway track. Hamilton's principle is used to calculate the Green function matrix of the free Timoshenko beam without supports. The supports are incorporated into the model by combining the Green function matrix with the superposition principle. Bloch's theorem is applied to describe the periodicity of the supports. This leads to polynomials with several solutions for the Bloch wave number. These solutions are obtained numerically for different combinations of wave types. Two support types are examined in detail: mass supports and spring supports. More complex support types, such as mass/spring systems, can be incorporated easily into the model.

Application of Cross-Correlation Greens Function Along With FDTD for Fast Computation of Envelope Correlation Coefficient Over Wideband for MIMO Antennas

NASA Astrophysics Data System (ADS)

Sarkar, Debdeep; Srivastava, Kumar Vaibhav

2017-02-01

In this paper, the concept of cross-correlation Green's functions (CGF) is used in conjunction with the finite difference time domain (FDTD) technique for calculation of envelope correlation coefficient (ECC) of any arbitrary MIMO antenna system over wide frequency band. Both frequency-domain (FD) and time-domain (TD) post-processing techniques are proposed for possible application with this FDTD-CGF scheme. The FDTD-CGF time-domain (FDTD-CGF-TD) scheme utilizes time-domain signal processing methods and exhibits significant reduction in ECC computation time as compared to the FDTD-CGF frequency domain (FDTD-CGF-FD) scheme, for high frequency-resolution requirements. The proposed FDTD-CGF based schemes can be applied for accurate and fast prediction of wideband ECC response, instead of the conventional scattering parameter based techniques which have several limitations. Numerical examples of the proposed FDTD-CGF techniques are provided for two-element MIMO systems involving thin-wire half-wavelength dipoles in parallel side-by-side as well as orthogonal arrangements. The results obtained from the FDTD-CGF techniques are compared with results from commercial electromagnetic solver Ansys HFSS, to verify the validity of proposed approach.

Elementary Introduction to the Green's Function

ERIC Educational Resources Information Center

Whitten, R. C.; McCormick, P. T.

1975-01-01

Presents a technique, using the method of variation of parameters for solving differential equations, for introducing Green's function early in an undergraduate curriculum. Presents various examples. (Author/MLH)

Non-Equilibrium Dynamics with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Dong, Qiaoyuan

This work is motivated by the fact that the investigation of non-equilibrium phenomena in strongly correlated electron systems has developed into one of the most active and exciting branches of condensed matter physics as it provides rich new insights that could not be obtained from the study of equilibrium situations. However, a theoretical description of those phenomena is missing. Therefore, in this thesis, we develop a numerical method that can be used to study two minimal models--the Hubbard model and the Anderson impurity model with general parameter range and time dependence. We begin by introducing the theoretical framework and the general features of the Hubbard model. We then describe the dynamical mean field theory (DMFT), which was first invented by Georges in 1992. It provides a feasible way to approach strongly correlated electron systems and reduces the complexity of the calculations via a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. We employ the non-equilibrium extension of DMFT and map the Hubbard model to the single impurity Anderson model (SIAM). Since the fundamental component of the DMFT method is a solver of the single impurity Anderson model, we continue with a description of the formalism to study the real-time dynamics of the impurity model staring at its thermal equilibrium state. We utilize the non-equilibrium strong-coupling perturbation theory and derive semi-analytical approximation methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA). We then use the Quantum Monte-Carlo method (QMC) as a numerically exact method and present proper measurements of local observables, current and Green's functions. We perform simulations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibrium times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. However, this bare QMC solver suffers from a dynamical sign problem for long time propagations. To overcome the limitations of this bare treatment, we introduce the "Inchworm algorithm'', based on iteratively reusing the information obtained in previous steps to extend the propagation to longer times and stabilize the calculations. We show that this algorithm greatly reduces the required order for each simulation and re-scales the exponential challenge to quadratic in time. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state. We conclude with the applications of the unbiased inchworm impurity solver to DMFT calculations. We employ the methods for a study of the one-band paramagnetic Hubbard model on the Bethe lattice in equilibrium, where the DMFT approximation becomes exact. We begin with a brief introduction of the Mott metal insulator phase diagram. We present the results of both real time Green's functions and spectral functions from our nonequilibrium calculations. We observe the metal-insulator crossover as the on-site interaction is increased and the formation of a quasi-particle peak as the temperature is lowered. We also illustrate the convergence of our algorithms in different aspects.

Physics in Screening Environments

NASA Astrophysics Data System (ADS)

Certik, Ondrej

In the current study, we investigated atoms in screening environments like plasmas. It is common practice to extract physical data, such as temperature and electron densities, from plasma experiments. We present results that address inherent computational difficulties that arise when the screening approach is extended to include the interaction between the atomic electrons. We show that there may arise an ambiguity in the interpretation of physical properties, such as temperature and charge density, from experimental data due to the opposing effects of electron-nucleus screening and electron-electron screening. The focus of the work, however, is on the resolution of inherent computational challenges that appear in the computation of two-particle matrix elements. Those enter already at the Hartree-Fock level. Furthermore, as examples of post Hartree-Fock calculations, we show second-order Green's function results and many body perturbation theory results of second order. A self-contained derivation of all necessary equations has been included. The accuracy of the implementation of the method is established by comparing standard unscreened results for various atoms and molecules against literature for Hartree-Fock as well as Green's function and many body perturbation theory. The main results of the thesis are presented in the chapter called Screened Results, where the behavior of several atomic systems depending on electron-electron and electron-nucleus Debye screening was studied. The computer code that we have developed has been made available for anybody to use. Finally, we present and discuss results obtained for screened interactions. We also examine thoroughly the computational details of the calculations and particular implementations of the method.

Heat flow in chains driven by thermal noise

NASA Astrophysics Data System (ADS)

Fogedby, Hans C.; Imparato, Alberto

2012-04-01

We consider the large deviation function for a classical harmonic chain composed of N particles driven at the end points by heat reservoirs, first derived in the quantum regime by Saito and Dhar (2007 Phys. Rev. Lett. 99 180601) and in the classical regime by Saito and Dhar (2011 Phys. Rev. E 83 041121) and Kundu et al (2011 J. Stat. Mech. P03007). Within a Langevin description we perform this calculation on the basis of a standard path integral calculation in Fourier space. The cumulant generating function yielding the large deviation function is given in terms of a transmission Green's function and is consistent with the fluctuation theorem. We find a simple expression for the tails of the heat distribution, which turns out to decay exponentially. We, moreover, consider an extension of a single-particle model suggested by Derrida and Brunet (2005 Einstein Aujourd'hui (Les Ulis: EDP Sciences)) and discuss the two-particle case. We also discuss the limit for large N and present a closed expression for the cumulant generating function. Finally, we present a derivation of the fluctuation theorem on the basis of a Fokker-Planck description. This result is not restricted to the harmonic case but is valid for a general interaction potential between the particles.

Stormwater Calculator (SWC) webinar

EPA Pesticide Factsheets

Jason Berner presents EPA’s National Stormwater Calculator developed to help support local, state and national stormwater management objectives and regulatory efforts to reduce runoff using green infrastructure practices as low impact development controls.

Reduced-Order Modeling of 3D Rayleigh-Benard Turbulent Convection

NASA Astrophysics Data System (ADS)

Hassanzadeh, Pedram; Grover, Piyush; Nabi, Saleh

2017-11-01

Accurate Reduced-Order Models (ROMs) of turbulent geophysical flows have broad applications in science and engineering; for example, to study the climate system or to perform real-time flow control/optimization in energy systems. Here we focus on 3D Rayleigh-Benard turbulent convection at the Rayleigh number of 106 as a prototype for turbulent geophysical flows, which are dominantly buoyancy driven. The purpose of the study is to evaluate and improve the performance of different model reduction techniques using this setting. One-dimensional ROMs for horizontally averaged temperature are calculated using several methods. Specifically, the Linear Response Function (LRF) of the system is calculated from a large DNS dataset using Dynamic Mode Decomposition (DMD) and Fluctuation-Dissipation Theorem (FDT). The LRF is also calculated using the Green's function method of Hassanzadeh and Kuang (2016, J. Atmos. Sci.), which is based on using numerous forced DNS runs. The performance of these LRFs in estimating the system's response to weak external forcings or controlling the time-mean flow are compared and contrasted. The spectral properties of the LRFs and the scaling of the accuracy with the length of the dataset (for the data-driven methods) are also discussed.

Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

NASA Astrophysics Data System (ADS)

Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

2017-09-01

The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.

PubMed

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Martínez, Todd J; Kongsted, Jacob

2017-12-12

The calculation of spectral properties for photoactive proteins is challenging because of the large cost of electronic structure calculations on large systems. Mixed quantum mechanical (QM) and molecular mechanical (MM) methods are typically employed to make such calculations computationally tractable. This study addresses the connection between the minimal QM region size and the method used to model the MM region in the calculation of absorption properties-here exemplified for calculations on the green fluorescent protein. We find that polarizable embedding is necessary for a qualitatively correct description of the MM region, and that this enables the use of much smaller QM regions compared to fixed charge electrostatic embedding. Furthermore, absorption intensities converge very slowly with system size and inclusion of effective external field effects in the MM region through polarizabilities is therefore very important. Thus, this embedding scheme enables accurate prediction of intensities for systems that are too large to be treated fully quantum mechanically.

The Powdering Process with a Set of Ceramic Mills for Green Tea Promoted Catechin Extraction and the ROS Inhibition Effect.

PubMed

Fujioka, Kouki; Iwamoto, Takeo; Shima, Hidekazu; Tomaru, Keiko; Saito, Hideki; Ohtsuka, Masaki; Yoshidome, Akihiro; Kawamura, Yuri; Manome, Yoshinobu

2016-04-11

For serving green tea, there are two prominent methods: steeping the leaf or the powdered leaf (matcha style) in hot water. The purpose of the present study was to reveal chemical and functional differences before and after the powdering process of green tea leaf, since powdered green tea may contribute to expanding the functionality because of the different ingesting style. In this study, we revealed that the powdering process with a ceramic mill and stirring in hot water increased the average extracted concentration of epigallocatechin gallate (EGCG) by more than three times compared with that in leaf tea using high-performance liquid chromatography (HPLC) and liquid chromatography-tandem mass Spectrometry (LC-MS/MS) analyses. Moreover, powdered green tea has a higher inhibition effect of reactive oxygen species (ROS) production in vitro compared with the same amount of leaf tea. Our data suggest that powdered green tea might have a different function from leaf tea due to the higher catechin contents and particles.

Brazilian Green Propolis Improves Antioxidant Function in Patients with Type 2 Diabetes Mellitus.

PubMed

Zhao, Liting; Pu, Lingling; Wei, Jingyu; Li, Jinghua; Wu, Jianquan; Xin, Zhonghao; Gao, Weina; Guo, Changjiang

2016-05-13

Propolis contains a variety of bioactive components and possesses many biological properties. This study was designed to evaluate potential effects of Brazilian green propolis on glucose metabolism and antioxidant function in patients with type 2 diabetes mellitus (T2DM). In the 18-week randomized controlled study, enrolled patients with T2DM were randomly assigned to Brazilian green propolis group (900 mg/day) (n = 32) and control group (n = 33). At the end of the study, no significant difference was found in serum glucose, glycosylated hemoglobin, insulin, aldose reductase or adiponectin between the two groups. However, serum GSH and total polyphenols were significantly increased, and serum carbonyls and lactate dehydrogenase activity were significantly reduced in the Brazilian green propolis group. Serum TNF-α was significantly decreased, whereas serum IL-1β and IL-6 were significantly increased in the Brazilian green propolis group. It is concluded that Brazilian green propolis is effective in improving antioxidant function in T2DM patients.

Ocean acoustic interferometry.

PubMed

Brooks, Laura A; Gerstoft, Peter

2007-06-01

Ocean acoustic interferometry refers to an approach whereby signals recorded from a line of sources are used to infer the Green's function between two receivers. An approximation of the time domain Green's function is obtained by summing, over all source positions (stacking), the cross-correlations between the receivers. Within this paper a stationary phase argument is used to describe the relationship between the stacked cross-correlations from a line of vertical sources, located in the same vertical plane as two receivers, and the Green's function between the receivers. Theory and simulations demonstrate the approach and are in agreement with those of a modal based approach presented by others. Results indicate that the stacked cross-correlations can be directly related to the shaded Green's function, so long as the modal continuum of any sediment layers is negligible.

The catalytic oxidation of malachite green by the microwave-Fenton processes.

PubMed

Zheng, Huaili; Zhang, Huiqin; Sun, Xiaonan; Zhang, Peng; Tshukudu, Tiroyaone; Zhu, Guocheng

2010-01-01

Catalytic oxidation of malachite green using the microwave-Fenton process was investigated. 0% of malachite green de-colorization using the microwave process and 23.5% of malachite green de-colorization using the Fenton process were observed within 5 minutes. In contrast 95.4% of malachite green de-colorization using the microwave-Fenton was observed in 5 minutes. During the microwave-Fenton process, the optimum operating conditions for malachite green de-colorization were found to be 3.40 of initial pH, 0.08 mmol/L of Fe2+ concentration and 12.5 mmol/L of H2O2 concentration. Confirmatory tests were carried out under the optimum conditions and the COD removal rate of 82.0% and the de-colorization rate of 99.0% were observed in 5 minutes. The apparent kinetics equation of -dC/dt=0.0337 [malachite green]0.9860[Fe2+)]0.8234[H2O2]0.1663 for malachite green de-colorization was calculated, which implied that malachite green was the dominant factor in determining the removal efficiency of malachite green based on microwave-Fenton process.

Temporal evolution of the Green's function reconstruction in the seismic coda

NASA Astrophysics Data System (ADS)

Clerc, V.; Roux, P.; Campillo, M.

2013-12-01

In presence of multiple scattering, the wavefield evolves towards an equipartitioned state, equivalent to ambient noise. CAMPILLO and PAUL (2003) reconstructed the surface wave part of the Green's function between three pairs of stations in Mexico. The data indicate that the time asymmetry between causal and acausal part of the Green's function is less pronounced when the correlation is performed in the later windows of the coda. These results on the correlation of diffuse waves provide another perspective on the reconstruction of Green function which is independent of the source distribution and which suggests that if the time of observation is long enough, a single source could be sufficient. The paper by ROUX et al. (2005) provides a theoretical frame for the reconstruction of the Green's function in a homogeneous middle. In a multiple scattering medium with a single source, scatterers behave as secondary sources according to the Huygens principle. Coda waves are relevant to multiple scattering, a regime which can be approximated by diffusion for long lapse times. We express the temporal evolution of the correlation function between two receivers as a function of the secondary sources. We are able to predict the effect of the persistence of the net flux of energy observed by CAMPILLO and PAUL (2003) in numerical simulations. This method is also effective in order to retrieve the scattering mean free path. We perform a partial reconstruction of the Green's function in a strongly scattering medium in numerical simulations. The prediction of the flux asymmetry allows defining the parts of the coda providing the same information as ambient noise cross correlation.

40 CFR 1033.320 - Calculation and reporting of test results.

Code of Federal Regulations, 2010 CFR

2010-07-01

... applicable non-deterioration adjustments such as a Green Engine Factor or regeneration adjustment factor... following are true: (1) The catalyst was in a green condition when tested initially. (2) The locomotive met... locomotive, including: (A) Configuration and engine family identification. (B) Year, make, and build date. (C...

40 CFR 92.508 - Calculation and reporting of test results.

Code of Federal Regulations, 2010 CFR

2010-07-01

... specified in § 92.506(a). These results must also include the green engine factor, if applicable. The... engine, including: (A) Configuration and engine family identification; (B) Year, make, and build date; (C... accumulated on locomotive or locomotive engine prior to testing; and (E) Description of green engine factor...

Magnetic field effects on charge structure factors of gapped graphene structure

NASA Astrophysics Data System (ADS)

Rezania, Hamed; Tawoose, Nasrin

2018-02-01

We present the behaviors of dynamical and static charge susceptibilities of undoped gapped graphene using the Green's function approach in the context of tight binding model Hamiltonian. Specially, the effects of magnetic field on the plasmon modes of gapped graphene structure are investigated via calculating correlation function of charge density operators. Our results show the increase of magnetic field leads to disappear high frequency plasmon mode for gapped case. We also show that low frequency plasmon mode has not affected by increase of magnetic field and chemical potential. Finally the temperature dependence of static charge structure factor of gapp graphene structure is studied. The effects of both magnetic field and gap parameter on the static structure factor are discusses in details.

Conductance enhancement of InAs/InP heterostructure nanowires by surface functionalization with oligo(phenylene vinylene)s.

PubMed

Schukfeh, Muhammed Ihab; Storm, Kristian; Mahmoud, Ahmed; Søndergaard, Roar R; Szwajca, Anna; Hansen, Allan; Hinze, Peter; Weimann, Thomas; Svensson, Sofia Fahlvik; Bora, Achyut; Dick, Kimberly A; Thelander, Claes; Krebs, Frederik C; Lugli, Paolo; Samuelson, Lars; Tornow, Marc

2013-05-28

We have investigated the electronic transport through 3 μm long, 45 nm diameter InAs nanowires comprising a 5 nm long InP segment as electronic barrier. After assembly of 12 nm long oligo(phenylene vinylene) derivative molecules onto these InAs/InP nanowires, we observed a pronounced, nonlinear I-V characteristic with significantly increased currents of up to 1 μA at 1 V bias, for a back-gate voltage of 3 V. As supported by our model calculations based on a nonequilibrium Green Function approach, we attribute this effect to charge transport through those surface-bound molecules, which electrically bridge both InAs regions across the embedded InP barrier.

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.

Feasibility of antihydrogen atom containment in helium: a problem of electron-positron correlation investigated by the Monte Carol method

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

Jackman, T.M.

1987-01-01

A theoretical investigation of the interaction potential between the helium atom and the antihydrogen atom was performed for the purpose of determining the feasibility of antihydrogen atom containment. The interaction potential showed an energy barrier to collapse of this system. A variational estimate of the height of this energy barrier and estimates of lifetime with respect to electron-positron annihilation were determined by the Variational Monte Carlo method. This calculation allowed for an improvement over an SCF result through the inclusion of explicit correlation factors in the trial wave function. An estimate of the correlation energy of this system was determinedmore » by the Green's Function Monte Carlo (GFMC) method.« less

Scattering on two Aharonov-Bohm vortices

NASA Astrophysics Data System (ADS)

Bogomolny, E.

2016-12-01

The problem of two Aharonov-Bohm (AB) vortices for the Helmholtz equation is examined in detail. It is demonstrated that the method proposed by Myers (1963 J. Math. Phys. 6 1839) for slit diffraction can be generalised to obtain an explicit solution for AB vortices. Due to the singular nature of AB interaction the Green function and scattering amplitude for two AB vortices obey a series of partial differential equations. Coefficients entering these equations, fulfil ordinary non-linear differential equations whose solutions can be obtained by solving the Painlevé III equation. The asymptotics of necessary functions for very large and very small vortex separations are calculated explicitly. Taken together, this means that the problem of two AB vortices is exactly solvable.

The Kinetics and Dynamics of Elementary Gas-Phase Reactions

DTIC Science & Technology

2002-09-01

We report CRDS measurements of thin films of oxazine 1, oxazine 170 and malachite green dyes deposited on borosilicate substrates. The method...measure monolayer and sub-monolayer quantities of dye. The minimum observed concentration of malachite green in the present work was calculated to be...the dyes: at surface coverages of ~ 2.8 × 10-7 mol m-2, the ratio of malachite green dimers to monomers was estimated as Cd/Cm = 0.22. The Kinetics

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson–Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

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

Chatterjee, Kausik, E-mail: kausik.chatterjee@aggiemail.usu.edu; Center for Atmospheric and Space Sciences, Utah State University, Logan, UT 84322; Roadcap, John R., E-mail: john.roadcap@us.af.mil

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson–Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals ofmore » the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.« less

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson-Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

NASA Astrophysics Data System (ADS)

Chatterjee, Kausik; Roadcap, John R.; Singh, Surendra

2014-11-01

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson-Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

Quantum Monte Carlo calculations of light nuclei with local chiral two- and three-nucleon interactions

DOE PAGES

Lynn, J. E.; Tews, I.; Carlson, J.; ...

2017-11-30

Local chiral effective field theory interactions have recently been developed and used in the context of quantum Monte Carlo few- and many-body methods for nuclear physics. In this paper, we go over detailed features of local chiral nucleon-nucleon interactions and examine their effect on properties of the deuteron, paying special attention to the perturbativeness of the expansion. We then turn to three-nucleon interactions, focusing on operator ambiguities and their interplay with regulator effects. We then discuss the nuclear Green's function Monte Carlo method, going over both wave-function correlations and approximations for the two- and three-body propagators. Finally, following this, wemore » present a range of results on light nuclei: Binding energies and distribution functions are contrasted and compared, starting from several different microscopic interactions.« less

Neighbouring green space and mortality in community-dwelling elderly Hong Kong Chinese: a cohort study.

PubMed

Wang, Dan; Lau, Kevin Ka-Lun; Yu, Ruby; Wong, Samuel Y S; Kwok, Timothy T Y; Woo, Jean

2017-08-01

Green space has been shown to be beneficial for human wellness through multiple pathways. This study aimed to explore the contributions of neighbouring green space to cause-specific mortality. Data from 3544 Chinese men and women (aged ≥65 years at baseline) in a community-based cohort study were analysed. Outcome measures, identified from the death registry, were death from all-cause, respiratory system disease, circulatory system disease. The quantity of green space (%) within a 300 m radius buffer was calculated for each subject from a map created based on the Normalised Difference Vegetation Index. Cox proportional hazard models adjusted for demographics, socioeconomics, lifestyle, health conditions and housing type were used to estimate the HRs and 95% CIs. During a mean of 10.3 years of follow-up, 795 deaths were identified. Our findings showed that a 10% increase in coverage of green space was significantly associated with a reduction in all-cause mortality (HR 0.963, 95% CI 0.930 to 0.998), circulatory system-caused mortality (HR 0.887, 95% CI 0.817 to 0.963) and stroke-caused mortality (HR 0.661, 95% CI 0.524 to 0.835), independent of age, sex, marital status, years lived in Hong Kong, education level, socioeconomic ladder, smoking, alcohol intake, diet quality, self-rated health and housing type. The inverse associations between coverage of green space with all-cause mortality (HR 0.964, 95% CI 0.931 to 0.999) and circulatory system disease-caused mortality (HR 0.888, 95% CI 0.817 to 0.964) were attenuated when the models were further adjusted for physical activity and cognitive function. The effects of green space on all-cause and circulatory system-caused mortality tended to be stronger in females than in males. Higher coverage of green space was associated with reduced risks of all-cause mortality, circulatory system-caused mortality and stroke-caused mortality in Chinese older people living in a highly urbanised city. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Neighbouring green space and mortality in community-dwelling elderly Hong Kong Chinese: a cohort study

PubMed Central

Wang, Dan; Lau, Kevin Ka-Lun; Yu, Ruby; Wong, Samuel Y S; Kwok, Timothy T Y; Woo, Jean

2017-01-01

Objective Green space has been shown to be beneficial for human wellness through multiple pathways. This study aimed to explore the contributions of neighbouring green space to cause-specific mortality. Methods Data from 3544 Chinese men and women (aged ≥65 years at baseline) in a community-based cohort study were analysed. Outcome measures, identified from the death registry, were death from all-cause, respiratory system disease, circulatory system disease. The quantity of green space (%) within a 300 m radius buffer was calculated for each subject from a map created based on the Normalised Difference Vegetation Index. Cox proportional hazard models adjusted for demographics, socioeconomics, lifestyle, health conditions and housing type were used to estimate the HRs and 95% CIs. Results During a mean of 10.3 years of follow-up, 795 deaths were identified. Our findings showed that a 10% increase in coverage of green space was significantly associated with a reduction in all-cause mortality (HR 0.963, 95% CI 0.930 to 0.998), circulatory system-caused mortality (HR 0.887, 95% CI 0.817 to 0.963) and stroke-caused mortality (HR 0.661, 95% CI 0.524 to 0.835), independent of age, sex, marital status, years lived in Hong Kong, education level, socioeconomic ladder, smoking, alcohol intake, diet quality, self-rated health and housing type. The inverse associations between coverage of green space with all-cause mortality (HR 0.964, 95% CI 0.931 to 0.999) and circulatory system disease-caused mortality (HR 0.888, 95% CI 0.817 to 0.964) were attenuated when the models were further adjusted for physical activity and cognitive function. The effects of green space on all-cause and circulatory system-caused mortality tended to be stronger in females than in males. Conclusion Higher coverage of green space was associated with reduced risks of all-cause mortality, circulatory system-caused mortality and stroke-caused mortality in Chinese older people living in a highly urbanised city. PMID:28765127

Nonlinear response from transport theory and quantum field theory at finite temperature

NASA Astrophysics Data System (ADS)

Carrington, M. E.; Defu, Hou; Kobes, R.

2001-07-01

We study the nonlinear response in weakly coupled hot φ4 theory. We obtain an expression for a quadratic shear viscous response coefficient using two different formalisms: transport theory and response theory. The transport theory calculation is done by assuming a local equilibrium form for the distribution function and expanding in the gradient of the local four dimensional velocity field. By performing a Chapman-Enskog expansion on the Boltzmann equation we obtain a hierarchy of equations for the coefficients of the expanded distribution function. To do the response theory calculation we use Zubarev's techniques in nonequilibrium statistical mechanics to derive a generalized Kubo formula. Using this formula allows us to obtain the quadratic shear viscous response from the three-point retarded Green function of the viscous shear stress tensor. We use the closed time path formalism of real time finite temperature field theory to show that this three-point function can be calculated by writing it as an integral equation involving a four-point vertex. This four-point vertex can in turn be obtained from an integral equation which represents the resummation of an infinite series of ladder and extended-ladder diagrams. The connection between transport theory and response theory is made when we show that the integral equation for this four-point vertex has exactly the same form as the equation obtained from the Boltzmann equation for the coefficient of the quadratic term of the gradient expansion of the distribution function. We conclude that calculating the quadratic shear viscous response using transport theory and keeping terms that are quadratic in the gradient of the velocity field in the Chapman-Enskog expansion of the Boltzmann equation is equivalent to calculating the quadratic shear viscous response from response theory using the next-to-linear response Kubo formula, with a vertex given by an infinite resummation of ladder and extended-ladder diagrams.

Physically based probabilistic seismic hazard analysis using broadband ground motion simulation: a case study for the Prince Islands Fault, Marmara Sea

NASA Astrophysics Data System (ADS)

Mert, Aydin; Fahjan, Yasin M.; Hutchings, Lawrence J.; Pınar, Ali

2016-08-01

The main motivation for this study was the impending occurrence of a catastrophic earthquake along the Prince Island Fault (PIF) in the Marmara Sea and the disaster risk around the Marmara region, especially in Istanbul. This study provides the results of a physically based probabilistic seismic hazard analysis (PSHA) methodology, using broadband strong ground motion simulations, for sites within the Marmara region, Turkey, that may be vulnerable to possible large earthquakes throughout the PIF segments in the Marmara Sea. The methodology is called physically based because it depends on the physical processes of earthquake rupture and wave propagation to simulate earthquake ground motion time histories. We included the effects of all considerable-magnitude earthquakes. To generate the high-frequency (0.5-20 Hz) part of the broadband earthquake simulation, real, small-magnitude earthquakes recorded by a local seismic array were used as empirical Green's functions. For the frequencies below 0.5 Hz, the simulations were obtained by using synthetic Green's functions, which are synthetic seismograms calculated by an explicit 2D /3D elastic finite difference wave propagation routine. By using a range of rupture scenarios for all considerable-magnitude earthquakes throughout the PIF segments, we produced a hazard calculation for frequencies of 0.1-20 Hz. The physically based PSHA used here followed the same procedure as conventional PSHA, except that conventional PSHA utilizes point sources or a series of point sources to represent earthquakes, and this approach utilizes the full rupture of earthquakes along faults. Furthermore, conventional PSHA predicts ground motion parameters by using empirical attenuation relationships, whereas this approach calculates synthetic seismograms for all magnitudes of earthquakes to obtain ground motion parameters. PSHA results were produced for 2, 10, and 50 % hazards for all sites studied in the Marmara region.

A plane wave model for direct simulation of reflection and transmission by discretely inhomogeneous plane parallel media

NASA Astrophysics Data System (ADS)

Mackowski, Daniel; Ramezanpour, Bahareh

2018-07-01

A formulation is developed for numerically solving the frequency domain Maxwell's equations in plane parallel layers of inhomogeneous media. As was done in a recent work [1], the plane parallel layer is modeled as an infinite square lattice of W × W × H unit cells, with W being a sample width of the layer and H the layer thickness. As opposed to the 3D volume integral/discrete dipole formulation, the derivation begins with a Fourier expansion of the electric field amplitude in the lateral plane, and leads to a coupled system of 1D ordinary differential equations in the depth direction of the layer. A 1D dyadic Green's function is derived for this system and used to construct a set of coupled 1D integral equations for the field expansion coefficients. The resulting mathematical formulation is considerably simpler and more compact than that derived, for the same system, using the discrete dipole approximation applied to the periodic plane lattice. Furthermore, the fundamental property variable appearing in the formulation is the Fourier transformed complex permittivity distribution in the unit cell, and the method obviates any need to define or calculate a dipole polarizability. Although designed primarily for random media calculations, the method is also capable of predicting the single scattering properties of individual particles; comparisons are presented to demonstrate that the method can accurately reproduce, at scattering angles not too close to 90°, the polarimetric scattering properties of single and multiple spheres. The derivation of the dyadic Green's function allows for an analytical preconditioning of the equations, and it is shown that this can result in significantly accelerated solution times when applied to densely-packed systems of particles. Calculation results demonstrate that the method, when applied to inhomogeneous media, can predict coherent backscattering and polarization opposition effects.

Application of microencapsulation for the safe delivery of green tea polyphenols in food systems: Review and recent advances.

PubMed

Massounga Bora, Awa Fanny; Ma, Shaojie; Li, Xiaodong; Liu, Lu

2018-03-01

Green tea has been associated with the prevention and reduction of a wide range of severe health conditions such as cancer, immune, and cardiovascular diseases. The health benefits associated with green tea consumption have been predominantly attributed to green tea polyphenols. The functional properties of green tea polyphenols are mainly anti-oxidative, antimutagenic, anticarcinogenic, anti-microbial, etc. These excellent properties have recently gained considerable attention in the food industry. However, their application is limited by their sensitivity to factors like temperature, light, pH, oxygen, etc. More, studies have reported the occurrence of unpleasant taste and color transfer during food processing. Lastly, the production of functional food requires to maintain the stability, bioactivity, and bioavailability of the active compounds. To tackle these obstacles, technological approaches like microencapsulation have been developed and applied for the formulation of green tea-enriched food products. The present review discusses the novelty in microencapsulation techniques for the safe delivery of green tea polyphenols in food matrices. After a literature on the green tea polyphenols composition, and their health attributes, the encapsulation methods and the coating materials are presented. The application of green tea encapsulates in food matrices as well as their effect on food functional and sensory properties are also discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer

NASA Astrophysics Data System (ADS)

Gao, Lijuan; Yang, Zhao-Di; Zhang, Guiling

2017-06-01

The geometries, electronic and electron transport properties of a series of functionalized MoS2 monolayers were investigated using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. n-Propyl, n-trisilicyl, phenyl, p-nitrophenyl and p-methoxyphenyl are chosen as electron-donating groups. The results show covalent functionalization with electron-donating groups could make a transformation from typical semiconducting to metallic properties for appearance of midgap level across the Fermi level (Ef). The calculations of transport properties for two-probe devices indicate that conductivities of functionalized systems are obviously enhanced relative to pristine MoS2 monolayer. Grafted groups contribute to the major transport path and play an important role in enhancing conductivity. The NDR effect is found. The influence of grafted density is also studied. Larger grafted density leads to wider bandwidth of midgap level, larger current response of I-V curves and larger current difference between peak and valley.

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria

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

Reichardt, Thomas A.; Collins, Aaron M.; McBride, Robert C.

We assess the measurement of hyperspectral reflectance for the outdoor monitoring of green algae and cyanobacteria cultures with a multi-channel, fiber-coupled spectroradiometer. Reflectance data acquired over a four-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximatedmore » as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water surface reflection of sunlight and skylight. For both the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a non-sampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared to auxiliary measurements and physics-based calculations. The magnitudes of the sunlight and skylight water-surface contributions derived from the reflectance model compare favorably with Fresnel reflectance calculations, while the reflectance-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. To conlclude, the water temperature derived from the reflectance model exhibits excellent agreement with thermocouple measurements during the morning hours and highlights significantly elevated temperatures in the afternoon hours.« less

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria

DOE PAGES

Reichardt, Thomas A.; Collins, Aaron M.; McBride, Robert C.; ...

2014-08-20

We assess the measurement of hyperspectral reflectance for the outdoor monitoring of green algae and cyanobacteria cultures with a multi-channel, fiber-coupled spectroradiometer. Reflectance data acquired over a four-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximatedmore » as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water surface reflection of sunlight and skylight. For both the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a non-sampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared to auxiliary measurements and physics-based calculations. The magnitudes of the sunlight and skylight water-surface contributions derived from the reflectance model compare favorably with Fresnel reflectance calculations, while the reflectance-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. To conlclude, the water temperature derived from the reflectance model exhibits excellent agreement with thermocouple measurements during the morning hours and highlights significantly elevated temperatures in the afternoon hours.« less

Preparation and characterization of Tb3+ ions doped zincborophosphate glasses for green emission

NASA Astrophysics Data System (ADS)

Bindu, S. Hima; Raju, D. Siva; Krishna, V. Vinay; Raju, Ch. Linga

2017-06-01

The present study reports the preparation of various concentrations of Tb3+ ions doped zincborophosphate glasses and analysis by XRD, FTIR, optical, emission and decay curve spectras. The effect of borate groups on the phosphate was evidenced by FTIR spectroscopy. The JO intensity parameters was calculated using Judd-Offlet theory. The fluroscence spectra of Tb3+ doped zincborophosphate glasses revealed the efficient blue and green emissions due to 5D3 and 5D4 excited levels to 7Fj ground state respectively. The decay curves exhibits single exponential curves for all the Tb3+ ion concentrations. Various radiative and fluorescence parameters are calculated using JO intensity parameters. Based on the results obtained in the present study, the Tb3+ ions doped zincborophosphate glasses behaves as a efficient laser active materials for highintensity emissions in the green region.

Neighbourhood green space, physical function and participation in physical activities among elderly men: the Caerphilly Prospective study

PubMed Central

2014-01-01

Background The built environment in which older people live plays an important role in promoting or inhibiting physical activity. Most work on this complex relationship between physical activity and the environment has excluded people with reduced physical function or ignored the difference between groups with different levels of physical function. This study aims to explore the role of neighbourhood green space in determining levels of participation in physical activity among elderly men with different levels of lower extremity physical function. Method Using data collected from the Caerphilly Prospective Study (CaPS) and green space data collected from high resolution Landmap true colour aerial photography, we first investigated the effect of the quantity of neighbourhood green space and the variation in neighbourhood vegetation on participation in physical activity for 1,010 men aged 66 and over in Caerphilly county borough, Wales, UK. Second, we explored whether neighbourhood green space affects groups with different levels of lower extremity physical function in different ways. Results Increasing percentage of green space within a 400 meters radius buffer around the home was significantly associated with more participation in physical activity after adjusting for lower extremity physical function, psychological distress, general health, car ownership, age group, marital status, social class, education level and other environmental factors (OR = 1.21, 95% CI 1.05, 1.41). A statistically significant interaction between the variation in neighbourhood vegetation and lower extremity physical function was observed (OR = 1.92, 95% CI 1.12, 3.28). Conclusion Elderly men living in neighbourhoods with more green space have higher levels of participation in regular physical activity. The association between variation in neighbourhood vegetation and regular physical activity varied according to lower extremity physical function. Subjects reporting poor lower extremity physical function living in neighbourhoods with more homogeneous vegetation (i.e. low variation) were more likely to participate in regular physical activity than those living in neighbourhoods with less homogeneous vegetation (i.e. high variation). Good lower extremity physical function reduced the adverse effect of high variation vegetation on participation in regular physical activity. This provides a basis for the future development of novel interventions that aim to increase levels of physical activity in later life, and has implications for planning policy to design, preserve, facilitate and encourage the use of green space near home. PMID:24646136

Neighbourhood green space, physical function and participation in physical activities among elderly men: the Caerphilly Prospective study.

PubMed

Gong, Yi; Gallacher, John; Palmer, Stephen; Fone, David

2014-03-19

The built environment in which older people live plays an important role in promoting or inhibiting physical activity. Most work on this complex relationship between physical activity and the environment has excluded people with reduced physical function or ignored the difference between groups with different levels of physical function. This study aims to explore the role of neighbourhood green space in determining levels of participation in physical activity among elderly men with different levels of lower extremity physical function. Using data collected from the Caerphilly Prospective Study (CaPS) and green space data collected from high resolution Landmap true colour aerial photography, we first investigated the effect of the quantity of neighbourhood green space and the variation in neighbourhood vegetation on participation in physical activity for 1,010 men aged 66 and over in Caerphilly county borough, Wales, UK. Second, we explored whether neighbourhood green space affects groups with different levels of lower extremity physical function in different ways. Increasing percentage of green space within a 400 meters radius buffer around the home was significantly associated with more participation in physical activity after adjusting for lower extremity physical function, psychological distress, general health, car ownership, age group, marital status, social class, education level and other environmental factors (OR = 1.21, 95% CI 1.05, 1.41). A statistically significant interaction between the variation in neighbourhood vegetation and lower extremity physical function was observed (OR = 1.92, 95% CI 1.12, 3.28). Elderly men living in neighbourhoods with more green space have higher levels of participation in regular physical activity. The association between variation in neighbourhood vegetation and regular physical activity varied according to lower extremity physical function. Subjects reporting poor lower extremity physical function living in neighbourhoods with more homogeneous vegetation (i.e. low variation) were more likely to participate in regular physical activity than those living in neighbourhoods with less homogeneous vegetation (i.e. high variation). Good lower extremity physical function reduced the adverse effect of high variation vegetation on participation in regular physical activity. This provides a basis for the future development of novel interventions that aim to increase levels of physical activity in later life, and has implications for planning policy to design, preserve, facilitate and encourage the use of green space near home.

Velocity and stress autocorrelation decay in isothermal dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Chaudhri, Anuj; Lukes, Jennifer R.

2010-02-01

The velocity and stress autocorrelation decay in a dissipative particle dynamics ideal fluid model is analyzed in this paper. The autocorrelation functions are calculated at three different friction parameters and three different time steps using the well-known Groot/Warren algorithm and newer algorithms including self-consistent leap-frog, self-consistent velocity Verlet and Shardlow first and second order integrators. At low friction values, the velocity autocorrelation function decays exponentially at short times, shows slower-than exponential decay at intermediate times, and approaches zero at long times for all five integrators. As friction value increases, the deviation from exponential behavior occurs earlier and is more pronounced. At small time steps, all the integrators give identical decay profiles. As time step increases, there are qualitative and quantitative differences between the integrators. The stress correlation behavior is markedly different for the algorithms. The self-consistent velocity Verlet and the Shardlow algorithms show very similar stress autocorrelation decay with change in friction parameter, whereas the Groot/Warren and leap-frog schemes show variations at higher friction factors. Diffusion coefficients and shear viscosities are calculated using Green-Kubo integration of the velocity and stress autocorrelation functions. The diffusion coefficients match well-known theoretical results at low friction limits. Although the stress autocorrelation function is different for each integrator, fluctuates rapidly, and gives poor statistics for most of the cases, the calculated shear viscosities still fall within range of theoretical predictions and nonequilibrium studies.

Green's Functions in Space and Time.

ERIC Educational Resources Information Center

Rowe, E. G. Peter

1979-01-01

Gives a sketch of some topics in distribution theory that is technically simple, yet provides techniques for handling the partial differential equations satisfied by the most important Green's functions in physics. (Author/GA)

Effects of Distant Green Space on Physical Activity in Sydney, Australia.

PubMed

Chong, Shanley; Byun, Roy; Mazumdar, Soumya; Bauman, Adrian; Jalaludin, Bin

2017-01-01

The aim was to investigate the association between distant green space and physical activity modified by local green space. Information about physical activity, demographic and socioeconomic background at the individual level was extracted from the New South Wales Population Health Survey. The proportion of a postcode that was parkland was used as a proxy measure for access to parklands and was calculated for each individual. There was a significant relationship between distant green space and engaging in moderate-to-vigorous physical activity (MVPA) at least once a week. No significant relationship was found between adequate physical activity and distant green space. No significant relationships were found between adequate physical activity, engaging in MVPA, and local green space. However, if respondents lived in greater local green space (≥25%), there was a significant relationship between engaging in MVPA at least once a week and distance green space of ≥20%. This study highlights the important effect of distant green space on physical activity. Our findings also suggest that moderate size of local green space together with moderate size of distant green space are important levers for participation of physical activity.

Dynamic surface acoustic response to a thermal expansion source on an anisotropic half space.

PubMed

Zhao, Peng; Zhao, Ji-Cheng; Weaver, Richard

2013-05-01

The surface displacement response to a distributed thermal expansion source is solved using the reciprocity principle. By convolving the strain Green's function with the thermal stress field created by an ultrafast laser illumination, the complete surface displacement on an anisotropic half space induced by laser absorption is calculated in the time domain. This solution applies to the near field surface displacement due to pulse laser absorption. The solution is validated by performing ultrafast laser pump-probe measurements and showing very good agreement between the measured time-dependent probe beam deflection and the computed surface displacement.

Fluctuations of tunneling currents in photonic and polaritonic systems

NASA Astrophysics Data System (ADS)

Mantsevich, V. N.; Glazov, M. M.

2018-04-01

Here we develop the nonequilibrium Green's function formalism to analyze the fluctuation spectra of the boson tunneling currents. The approach allows us to calculate the noise spectra in both equilibrium and nonequilibrium conditions. The proposed general formalism is applied to several important realizations of boson transport, including the tunneling transport between two reservoirs and the case where the boson current flows through the intermediate region between the reservoirs. Developed theory can be applied for the analysis of the current noise in waveguides, coupled optical resonators, quantum microcavities, etc., where the tunneling of photons, exciton-polaritons, or excitons can be realized.

Theory of disordered Heisenberg ferromagnets

NASA Technical Reports Server (NTRS)

Stubbs, R. M.

1973-01-01

A Green's function technique is used to calculate the magnetic properties of Heisenberg ferromagnets in which the exchange interactions deviate randomly in strength from the mean interaction. Systems of sc, bcc, and fcc topologies and of general spin values are treated. Disorder produces marked effects in the density of spin wave states, in the form of enhancement of the low-energy density and extension of the energy band to higher values. The spontaneous magnetization and the Curie temperature decrease with increasing disorder. The effects of disorder are shown to be more pronounced in the ferromagnetic than in the paramagnetic phase.

Modeling direct interband tunneling. II. Lower-dimensional structures

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

Pan, Andrew, E-mail: pandrew@ucla.edu; Chui, Chi On; California NanoSystems Institute, University of California, Los Angeles, Los Angeles, California 90095

We investigate the applicability of the two-band Hamiltonian and the widely used Kane analytical formula to interband tunneling along unconfined directions in nanostructures. Through comparisons with k·p and tight-binding calculations and quantum transport simulations, we find that the primary correction is the change in effective band gap. For both constant fields and realistic tunnel field-effect transistors, dimensionally consistent band gap scaling of the Kane formula allows analytical and numerical device simulations to approximate non-equilibrium Green's function current characteristics without arbitrary fitting. This allows efficient first-order calibration of semiclassical models for interband tunneling in nanodevices.

Ecological connectivity networks in rapidly expanding cities.

PubMed

Nor, Amal Najihah M; Corstanje, Ron; Harris, Jim A; Grafius, Darren R; Siriwardena, Gavin M

2017-06-01

Urban expansion increases fragmentation of the landscape. In effect, fragmentation decreases connectivity, causes green space loss and impacts upon the ecology and function of green space. Restoration of the functionality of green space often requires restoring the ecological connectivity of this green space within the city matrix. However, identifying ecological corridors that integrate different structural and functional connectivity of green space remains vague. Assessing connectivity for developing an ecological network by using efficient models is essential to improve these networks under rapid urban expansion. This paper presents a novel methodological approach to assess and model connectivity for the Eurasian tree sparrow ( Passer montanus ) and Yellow-vented bulbul ( Pycnonotus goiavier ) in three cities (Kuala Lumpur, Malaysia; Jakarta, Indonesia and Metro Manila, Philippines). The approach identifies potential priority corridors for ecological connectivity networks. The study combined circuit models, connectivity analysis and least-cost models to identify potential corridors by integrating structure and function of green space patches to provide reliable ecological connectivity network models in the cities. Relevant parameters such as landscape resistance and green space structure (vegetation density, patch size and patch distance) were derived from an expert and literature-based approach based on the preference of bird behaviour. The integrated models allowed the assessment of connectivity for both species using different measures of green space structure revealing the potential corridors and least-cost pathways for both bird species at the patch sites. The implementation of improvements to the identified corridors could increase the connectivity of green space. This study provides examples of how combining models can contribute to the improvement of ecological networks in rapidly expanding cities and demonstrates the usefulness of such models for biodiversity conservation and urban planning.

Green light for liver function monitoring using indocyanine green? An overview of current clinical applications.

PubMed

Vos, J J; Wietasch, J K G; Absalom, A R; Hendriks, H G D; Scheeren, T W L

2014-12-01

The dye indocyanine green is familiar to anaesthetists, and has been studied for more than half a century for cardiovascular and hepatic function monitoring. It is still, however, not yet in routine clinical use in anaesthesia and critical care, at least in Europe. This review is intended to provide a critical analysis of the available evidence concerning the indications for clinical measurement of indocyanine green elimination as a diagnostic and prognostic tool in two areas: its role in peri-operative liver function monitoring during major hepatic resection and liver transplantation; and its role in critically ill patients on the intensive care unit, where it is used for prediction of mortality, and for assessment of the severity of acute liver failure or that of intra-abdominal hypertension. Although numerous studies have demonstrated that indocyanine green elimination measurements in these patient populations can provide diagnostic or prognostic information to the clinician, 'hard' evidence - i.e. high-quality prospective randomised controlled trials - is lacking, and therefore it is not yet time to give a green light for use of indocyanine green in routine clinical practice. © 2014 The Association of Anaesthetists of Great Britain and Ireland.

Towards anti-causal Green's function for three-dimensional sub-diffraction focusing

NASA Astrophysics Data System (ADS)

Ma, Guancong; Fan, Xiying; Ma, Fuyin; de Rosny, Julien; Sheng, Ping; Fink, Mathias

2018-06-01

In causal physics, the causal Green's function describes the radiation of a point source. Its counterpart, the anti-causal Green's function, depicts a spherically converging wave. However, in free space, any converging wave must be followed by a diverging one. Their interference gives rise to the diffraction limit that constrains the smallest possible dimension of a wave's focal spot in free space, which is half the wavelength. Here, we show with three-dimensional acoustic experiments that we can realize a stand-alone anti-causal Green's function in a large portion of space up to a subwavelength distance from the focus point by introducing a near-perfect absorber for spherical waves at the focus. We build this subwavelength absorber based on membrane-type acoustic metamaterial, and experimentally demonstrate focusing of spherical waves beyond the diffraction limit.

The Prediction of Broadband Shock-Associated Noise Including Propagation Effects

NASA Technical Reports Server (NTRS)

Miller, Steven; Morris, Philip J.

2011-01-01

An acoustic analogy is developed based on the Euler equations for broadband shock- associated noise (BBSAN) that directly incorporates the vector Green's function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) as the mean flow. The vector Green's function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation. An adjoint vector Green's function solver is implemented to determine the vector Green's function based on a locally parallel mean flow at streamwise locations of the SRANS solution. However, the developed acoustic analogy could easily be based on any adjoint vector Green's function solver, such as one that makes no assumptions about the mean flow. The newly developed acoustic analogy can be simplified to one that uses the Green's function associated with the Helmholtz equation, which is consistent with the formulation of Morris and Miller (AIAAJ 2010). A large number of predictions are generated using three different nozzles over a wide range of fully expanded Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise labs. In addition, two models for the so-called 'fine-scale' mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include the propagation effects, especially in the upstream direction of the jet.

Infrared dynamics of cold atoms on hot graphene membranes

NASA Astrophysics Data System (ADS)

Sengupta, Sanghita; Kotov, Valeri N.; Clougherty, Dennis P.

2016-06-01

We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular nature of low-energy flexural phonon emission. Our model can be viewed as a two-channel generalization of the independent boson model with asymmetric atom-phonon coupling. This allows us to take advantage of the exact nonperturbative solution of the independent boson model in the stronger channel while treating the weaker one perturbatively. In the low-energy limit, the exact solution can be viewed as a resummation (exponentiation) of the most divergent diagrams in the perturbative expansion. As a result of this procedure, we obtain the atom's Green function which we use to calculate the atom damping rate, a quantity equal to the quantum sticking rate. A characteristic feature of our results is that the Green's function retains a weak, infrared cutoff dependence that reflects the reduced dimensionality of the problem. As a consequence, we predict a measurable dependence of the sticking rate on graphene sample size. We provide detailed predictions for the sticking rate of atomic hydrogen as a function of temperature and sample size. The resummation yields an enhanced sticking rate relative to the conventional Fermi golden rule result (equivalent to the one-loop atom self-energy), as higher-order processes increase damping at finite temperature.

Insectivorous bats respond to vegetation complexity in urban green spaces.

PubMed

Suarez-Rubio, Marcela; Ille, Christina; Bruckner, Alexander

2018-03-01

Structural complexity is known to determine habitat quality for insectivorous bats, but how bats respond to habitat complexity in highly modified areas such as urban green spaces has been little explored. Furthermore, it is uncertain whether a recently developed measure of structural complexity is as effective as field-based surveys when applied to urban environments. We assessed whether image-derived structural complexity (MIG) was as/more effective than field-based descriptors in this environment and evaluated the response of insectivorous bats to structural complexity in urban green spaces. Bat activity and species richness were assessed with ultrasonic devices at 180 locations within green spaces in Vienna, Austria. Vegetation complexity was assessed using 17 field-based descriptors and by calculating the mean information gain (MIG) using digital images. Total bat activity and species richness decreased with increasing structural complexity of canopy cover, suggesting maneuverability and echolocation (sensorial) challenges for bat species using the canopy for flight and foraging. The negative response of functional groups to increased complexity was stronger for open-space foragers than for edge-space foragers. Nyctalus noctula , a species foraging in open space, showed a negative response to structural complexity, whereas Pipistrellus pygmaeus , an edge-space forager, was positively influenced by the number of trees. Our results show that MIG is a useful, time- and cost-effective tool to measure habitat complexity that complemented field-based descriptors. Response of insectivorous bats to structural complexity was group- and species-specific, which highlights the need for manifold management strategies (e.g., increasing or reinstating the extent of ground vegetation cover) to fulfill different species' requirements and to conserve insectivorous bats in urban green spaces.

Observing Spring and Fall Phenology in a Deciduous Forest with Aerial Drone Imagery.

PubMed

Klosterman, Stephen; Richardson, Andrew D

2017-12-08

Plant phenology is a sensitive indicator of the effects of global change on terrestrial ecosystems and controls the timing of key ecosystem functions including photosynthesis and transpiration. Aerial drone imagery and photogrammetric techniques promise to advance the study of phenology by enabling the creation of distortion-free orthomosaics of plant canopies at the landscape scale, but with branch-level image resolution. The main goal of this study is to determine the leaf life cycle events corresponding to phenological metrics derived from automated analyses based on color indices calculated from drone imagery. For an oak-dominated, temperate deciduous forest in the northeastern USA, we find that plant area index (PAI) correlates with a canopy greenness index during spring green-up, and a canopy redness index during autumn senescence. Additionally, greenness and redness metrics are significantly correlated with the timing of budburst and leaf expansion on individual trees in spring. However, we note that the specific color index for individual trees must be carefully chosen if new foliage in spring appears red, rather than green-which we observed for some oak trees. In autumn, both decreasing greenness and increasing redness correlate with leaf senescence. Maximum redness indicates the beginning of leaf fall, and the progression of leaf fall correlates with decreasing redness. We also find that cooler air temperature microclimates near a forest edge bordering a wetland advance the onset of senescence. These results demonstrate the use of drones for characterizing the organismic-level variability of phenology in a forested landscape and advance our understanding of which phenophase transitions correspond to color-based metrics derived from digital image analysis.

OPTIMIZING POTENTIAL GREEN REPLACEMENT CHEMICALS – BALANCING FUNCTION AND RISK

EPA Science Inventory

An important focus of green chemistry is the design of new chemicals that are inherently less toxic than the ones they might replace, but still retain required functional properties. A variety of methods exist to measure or model both functional and toxicity surrogates that could...

Inversed estimation of critical factors for controlling over-prediction of summertime tropospheric O3 over East Asia based of the combination of DDM sensitivity analysis and modeled Green's function method

NASA Astrophysics Data System (ADS)

Itahashi, S.; Yumimoto, K.; Uno, I.; Kim, S.

2012-12-01

Air quality studies based on the chemical transport model have been provided many important results for promoting our knowledge of air pollution phenomena, however, discrepancies between modeling results and observation data are still important issue to overcome. One of the concerning issue would be an over-prediction of summertime tropospheric ozone in remote area of Japan. This problem has been pointed out in the model comparison study of both regional scale (e.g., MICS-Asia) and global scale model (e.g., TH-FTAP). Several reasons for this issue can be listed as, (i) the modeled reproducibility on the penetration of clean oceanic air mass, (ii) correct estimation of the anthropogenic NOx / VOC emissions over East Asia, (iii) the chemical reaction scheme used in model simulation. In this study, we attempt to inverse estimation of some important chemical reactions based on the combining system of DDM (decoupled direct method) sensitivity analysis and modeled Green's function approach. The decoupled direct method (DDM) is an efficient and accurate way of performing sensitivity analysis to model inputs, calculates sensitivity coefficients representing the responsiveness of atmospheric chemical concentrations to perturbations in a model input or parameter. The inverse solutions with the Green's functions are given by a linear, least-squares method but are still robust against nonlinearities, To construct the response matrix (i.e., Green's functions), we can directly use the results of DDM sensitivity analysis. The solution of chemical reaction constants which have relatively large uncertainties are determined with constraints of observed ozone concentration data over the remote area in Japan. Our inversed estimation demonstrated that the underestimation of reaction constant to produce HNO3 (NO2 + OH + M → HNO3 + M) in SAPRC99 chemical scheme, and the inversed results indicated the +29.0 % increment to this reaction. This estimation has good agreement when compared with the CB4 and CB5, and also to the SAPRC07 estimation. For the NO2 photolysis rates, 49.4 % reduction was pronounced. This result indicates the importance of heavy aerosol effect for the change of photolysis rate must be incorporated in the numerical study.

A study of the vibrational energies of two coupled beams by finite element and green function (receptance) methods

NASA Astrophysics Data System (ADS)

Shankar, K.; Keane, A. J.

1995-04-01

The behaviour of two hinged-hinged beams, point coupled by springs (translational, rotary and a combination of both) with weak to strong coupling is studied from the point of view of vibrational energies, input power and power transferred through the coupling. Two configurations are studied: in the first case the beams are placed parallel to each other and only the transverse, Euler-Bernoulli modes are considered; the second configuration is more complicated with the beams placed perpendicular to each other, executing axial as well as transverse vibrations. These models are studied by using a finite element analysis (FEA) package and, alternatively, via the modally derived Green functions of the uncoupled subsystems. In both cases the beams are given proportional damping and one of the beams is driven by a point harmonic force. The effects of coupling stiffness and modal summation bandwidth are studied. It is shown that there is good agreement between the FEA and the Green function approach over a range of coupling strengths, but that at higher strengths the number of uncoupled modes used significantly affects the accuracy of the Green function method used here. The beams in the second configuration are then further studied from the point of view of SEA coupling loss factors. The frequency averaged coupling loss factors are calculated for weak and strong coupling, first by using a power injection method, where the power balance equations are formed on the assumption of only direct coupling loss factors. Then, the entire matrix of direct and indirect coupling loss factors is derived by using a deterministic modal approach. These are compared and the indirect coupling loss factors are found to be significant in magnitude in respect to the direct coupling loss factors. Several cases are studied in which the coupling powers and energy levels are predicted by using only the direct coupling loss factors and compared with the exact results obtained by using both direct and indirect factors. These agree only under certain conditions for weak coupling and show rather poorer agreement in the case of strong coupling. This behaviour demonstrates the importance of taking into account indirect coupling loss factors in SEA models having several subsystems.

40 CFR 94.508 - Calculation and reporting of test results.

Code of Federal Regulations, 2010 CFR

2010-07-01

... must also include the Green Engine Factor, if applicable. Round these results to the number of decimal... engine, including: (A) Configuration and engine family identification; (B) Year, make, and build date; (C... (E) Description of Green Engine Factor; how it is determined and how it is applied; (ii) Location(s...

Monitoring vegetation greenness with satellite data

Treesearch

Robert E. Burgan; Roberta A. Hartford

1993-01-01

Vegetation greenness can be monitored at 1-km resolution for the conterminous United States through data obtained from the Advanced Very High Resolution Radiometer on the NOAA-11 weather satellites. The data are used to calculate biweekly composites of the Normalized Difference Vegetation Index. The resulting composite images are updated weekly and made available to...

Dissipation rate study and pre-harvest intervals calculation of imidacloprid and oxamyl in exported Egyptian green beans and chili peppers after pestigation treatment.

PubMed

Hanafi, Ahmad; Dasenaki, Marilena; Bletsou, Anna; Thomaidis, Nikolaos S

2018-02-01

Two QuEChERS-based methods were developed and validated, using liquid chromatography-tandem mass spectrometric detection, in order to accurately determine residues of imidacloprid and oxamyl in green beans and chili peppers after treatment via irrigation system under field conditions in Egyptian farms. The validation included experiments for specificity, linearity, trueness, precision, matrix effect and limits of detection and quantification according to European Commission standards. The dissipation rates of both pesticides in green beans and chili peppers were studied and the pre-harvest intervals (PHIs) were calculated. The LOQ values of imidacloprid were 0.47 and 2.6μg/kg in green beans and chili peppers, respectively, while for oxamyl the LOQs were 2.9 and 0.67μg/kg, respectively. No PHI of imidacloprid is required, while for oxamyl it was found that still after 21days, its residues' concentration on both crops was significantly higher than the maximum residue limit. Copyright © 2017 Elsevier Ltd. All rights reserved.

Finite-Temperature Relativistic Time-Blocking Approximation for Nuclear Strength Functions

NASA Astrophysics Data System (ADS)

Wibowo, Herlik; Litvinova, Elena

2017-09-01

This work presents an extension of the relativistic nuclear field theory (RNFT) developed throughout the last decade as an approach to the nuclear many-body problem, based on QHD meson-nucleon Lagrangian and relativistic field theory. The unique feature of RNFT is a consistent connection of the high-energy scale of heavy mesons, the medium-energy range of pion, and the low-energy domain of emergent collective vibrations (phonons). RNFT has demonstrated a very good performance in various nuclear structure calculations across the nuclear chart and, in particular, provides a consistent input for description of the two phases of r-process nucleosynthesis: neutron capture and beta decay. Further inclusion of finite temperature effects presented here allows for an extension of the method to highly excited compound nuclei. The covariant response theory in the relativistic time-blocking approximation (RTBA) is generalized for thermal effects, adopting the Matsubara Green's function formalism to the RNFT framework. The finite-temperature RTBA is implemented numerically to calculate multipole strength functions in medium-mass and heavy nuclei. The obtained results will be discussed in comparison to available experimental data and in the context of possible consequences for astrophysics.

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.

Fine-scale habitat preference of green sturgeon (Acipenser medirostris) within three spawning locations in the Sacramento River, California

USGS Publications Warehouse

Wyman, Megan T.; Thomas, Michael J.; McDonald, Richard R.; Hearn, Alexander R.; Battleson, Ryan D.; Chapman, Eric D.; Kinzel, Paul J.; Minear, J. Tobey; Mora, Ethan A.; Nelson, Jonathan M.; Pagel, Matthew D.; Klimley, A. Peter

2018-01-01

Vast sections of the Sacramento River have been listed as critical habitat by the National Marine Fisheries Service for green sturgeon spawning (Acipenser medirostris), yet spawning is known to occur at only a few specific locations. This study reveals the range of physical habitat variables selected by adult green sturgeon during their spawning period. We integrated fine-scale fish positions, physical habitat characteristics, discharge, bathymetry, and simulated velocity and depth using a 2-dimensional hydraulic model (FaSTMECH). The objective was to create habitat suitability curves for depth, velocity, and substrate type within three known spawning locations over two years. An overall cumulative habitat suitability score was calculated that averaged the depth, velocity, and substrate scores over all fish, sites, and years. A weighted usable area (WUA) index was calculated throughout the sampling periods for each of the three sites. Cumulative results indicate that the microhabitat characteristics most preferred by green sturgeon in these three spawning locations were velocities between 1.0-1.1 m/s, depths of 8-9 m, and gravel and sand substrate. This study provides guidance for those who may in the future want to increase spawning habitat for green sturgeon within the Sacramento River.

Quantum chemical study of conformational fingerprints in the photoelectron spectra and (e, 2e) electron momentum distributions of n-hexane.

PubMed

Morini, F; Knippenberg, S; Deleuze, M S; Hajgató, B

2010-04-01

The main purpose of the present work is to simulate from many-body quantum mechanical calculations the results of experimental studies of the valence electronic structure of n-hexane employing photoelectron spectroscopy (PES) and electron momentum spectroscopy (EMS). This study is based on calculations of the valence ionization spectra and spherically averaged (e, 2e) electron momentum distributions for each known conformer by means of one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction [ADC(3)] scheme and using Kohn-Sham orbitals derived from DFT calculations employing the Becke 3-parameters Lee-Yang-Parr (B3LYP) functional as approximations to Dyson orbitals. A first thermostatistical analysis of these spectra and momentum distributions employs recent estimations at the W1h level of conformational energy differences, by Gruzman et al. [J. Phys. Chem. A 2009, 113, 11974], and of correspondingly obtained conformer weights using MP2 geometrical, vibrational, and rotational data in thermostatistical calculations of partition functions beyond the level of the rigid rotor-harmonic oscillator approximation. Comparison is made with the results of a focal point analysis of these energy differences using this time B3LYP geometries and the corresponding vibrational and rotational partition functions in the thermostatistical analysis. Large differences are observed between these two thermochemical models, especially because of strong variations in the contributions of hindered rotations to relative entropies. In contrast, the individual ionization spectra or momentum profiles are almost insensitive to the employed geometry. This study confirms the great sensitivity of valence ionization bands and (e, 2e) momentum distributions on the molecular conformation and sheds further light on spectral fingerprints of through-space methylenic hyperconjugation, in both PES and EMS experiments.

Transport gap engineering by contact geometry in graphene nanoribbons: Experimental and theoretical studies on artificial materials

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Franco-Villafañe, John A.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

Electron transport in small graphene nanoribbons is studied by microwave emulation experiments and tight-binding calculations. In particular, it is investigated under which conditions a transport gap can be observed. Our experiments provide evidence that armchair ribbons of width 3 m +2 with integer m are metallic and otherwise semiconducting, whereas zigzag ribbons are metallic independent of their width. The contact geometry, defining to which atoms at the ribbon edges the source and drain leads are attached, has strong effects on the transport. If leads are attached only to the inner atoms of zigzag edges, broad transport gaps can be observed in all armchair ribbons as well as in rhomboid-shaped zigzag ribbons. All experimental results agree qualitatively with tight-binding calculations using the nonequilibrium Green's function method.

Nonlinear mechanics of composite materials with periodic microstructure

NASA Technical Reports Server (NTRS)

Jordan, E. H.; Walker, K. P.

1991-01-01

This report summarizes the result of research done under NASA NAG3-882 Nonlinear Mechanics of Composites with Periodic Microstructure. The effort involved the development of non-finite element methods to calculate local stresses around fibers in composite materials. The theory was developed and some promising numerical results were obtained. It is expected that when this approach is fully developed, it will provide an important tool for calculating local stresses and averaged constitutive behavior in composites. NASA currently has a major contractual effort (NAS3-24691) to bring the approach developed under this grant to application readiness. The report has three sections. One, the general theory that appeared as a NASA TM, a second section that gives greater details about the theory connecting Greens functions and Fourier series approaches, and a final section shows numerical results.

G W (Γ ) method without the Bethe-Salpeter equation for photoabsorption energies of spin-polarized systems

NASA Astrophysics Data System (ADS)

Isobe, Tomoharu; Kuwahara, Riichi; Ohno, Kaoru

2018-06-01

The one-shot G W method, beginning with the local density approximation (LDA), enables one to calculate photoemission and inverse photoemission spectra. In order to calculate photoabsorption spectra, one had to additionally solve the Bethe-Salpeter equation (BSE) for the two-particle (electron-hole) Green's function, which doubly induces evaluation errors. It has been recently reported that the G W +BSE method significantly underestimates the experimental photoabsorption energies (PAEs) of small molecules. In order to avoid these problems, we propose to apply the G W (Γ ) method not to the neutral ground state but to the cationic state to calculate PAEs without solving the BSE, which allows a rigorous one-to-one correspondence between the photoabsorption peak and the "extended" quasiparticle level. We applied the self-consistent linearized G W Γ method including the vertex correction Γ to our method, and found that this method gives the PAEs of B, Na3, and Li3 to within 0.1 eV accuracy.

Calculation of the electron structure of vacancies and their compensated states in III-VI semiconductors

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

Mehrabova, M. A., E-mail: Mehrabova@mail.ru; Madatov, R. S.

2011-08-15

The Green's functions theory and the bond-orbital model are used as a basis for calculations of the electron structure of local defects-specifically, vacancies and their compensated states in III-VI semiconductors. The energy levels in the band gap are established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states are calculated. It is established that, if a vacancy is compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom is smallermore » than that of the substituted atom, the local levels formed by the vacancy completely disappear. It is shown that this mechanism of compensation of vacancies provides a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.« less

A theoretical and practical clarification on the calculation of reflection loss for microwave absorbing materials

NASA Astrophysics Data System (ADS)

Liu, Ying; Zhao, Kun; Drew, Michael G. B.; Liu, Yue

2018-01-01

Reflection loss is usually calculated and reported as a function of the thickness of microwave absorption material. However, misleading results are often obtained since the principles imbedded in the popular methods contradict the fundamental facts that electromagnetic waves cannot be reflected in a uniform material except when there is an interface and that there are important differences between the concepts of characteristic impedance and input impedance. In this paper, these inconsistencies have been analyzed theoretically and corrections provided. The problems with the calculations indicate a gap between the background knowledge of material scientists and microwave engineers and for that reason a concise review of transmission line theory is provided along with the mathematical background needed for a deeper understanding of the theory of reflection loss. The expressions of gradient, divergence, Laplacian, and curl operators in a general orthogonal coordinate system have been presented including the concept of reciprocal vectors. Gauss's and Stokes's theorems have been related to Green's theorem in a novel way.

Quadratic forms involving Green's and Robin functions

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

Dubinin, Vladimir N

2009-10-31

General inequalities for quadratic forms with coefficients depending on the values of Green's and Robin functions are obtained. These inequalities cover also the reduced moduli of strips and half-strips. Some applications of the results obtained to extremal partitioning problems and related questions of geometric function theory are discussed. Bibliography: 29 titles.

Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Partovi-Azar, P.; Panahian Jand, S.; Kaghazchi, P.

2018-01-01

Edge termination of graphene nanoribbons is a key factor in determination of their physical and chemical properties. Here, we focus on nitrogen-terminated zigzag graphene nanoribbons resembling polyacrylonitrile-based carbon nanofibers (CNFs) which are widely studied in energy research. In particular, we investigate magnetic, electronic, and transport properties of these CNFs as functions of their widths using density-functional theory calculations together with the nonequilibrium Green's function method. We report on metallic behavior of all the CNFs considered in this study and demonstrate that the narrow CNFs show finite magnetic moments. The spin-polarized electronic states in these fibers exhibit similar spin configurations on both edges and result in spin-dependent transport channels in the narrow CNFs. We show that the partially filled nitrogen dangling-bond bands are mainly responsible for the ferromagnetic spin ordering in the narrow samples. However, the magnetic moment becomes vanishingly small in the case of wide CNFs where the dangling-bond bands fall below the Fermi level and graphenelike transport properties arising from the π orbitals are recovered. The magnetic properties of the CNFs as well as their stability have also been discussed in the presence of water molecules and the hexagonal boron nitride substrate.

Analysis of Urban Forest Needs as Anthropogenic (CO2) Gas Absorbent in Semarang City

NASA Astrophysics Data System (ADS)

Febriani, Anisa Putri; Retnaningsih Soeprobowati, Tri; Maryono

2018-02-01

Green open space in cities in significant needs to maintenance environment quality. On of the critical function is to absorb increasing number of gas CO2. Therefore, developing urban forest in cities is very importance. The objective of the study is to determine the area of urban forest as CO2 gas anthropogenic absorb which is formed from fuel, diesel fuel, liquid petroleum gas. The study consists of (1) Analyzing the number of CO2 gas emission by calculating the needs of petroleum and gas based on the number of population, (2) Analyzing the power of gas absorption, (3) Measuring the air concentration of CO2 gas ambient based on daily traffic activities. This study shown that from year 2013 to year 2017, the increasing of urban forest is not so significant. For year 2013 the green open space in Semarang City are 373.67 hectares (7.5 percent from Semarang City area), consists of 239 parks, 11 public cemeteries, production forests, community forests, and urban forests, however the area of urban forest is not increase. The study assess that Antidesmabunius is one of the green species which high absorb capacity planted for Semarang. This trees produce 31,31 ton annually. This study proposed to fostering Antidesmabunius as one principle threes in Semarang urban forest.

Comparative thermometric properties of bi-functional Er3+-Yb3+ doped rare earth (RE = Y, Gd and La) molybdates

NASA Astrophysics Data System (ADS)

Sinha, Shriya; Mahata, Manoj Kumar; Kumar, Kaushal

2018-02-01

The molybdate compounds as luminescent medium have received great attention of recent research due to their excellent intrinsic optical properties. Therefore, the investigation on the optical thermometry and nanoheating effect in Er3+-Yb3+ doped molybdates of yttrium (EYYMO), gadolinium (EYGMO) and lanthanum (EYLMO) nanophosphors is reported herein. The temperature dependent fluorescence intensity ratio of green (525 and 548 nm) emission bands of Er3+ ions were analyzed within 300-500 K temperature range to determine the thermal behavior. The comparative temperature sensitivity of the materials has been found to depend on the phonon energy of their own. The thermal sensitivity is higher in the materials with low phonon energy. The intensity ratio of the green emission bands has been found to alter with the laser excitation density, which can be used to estimate the induced temperature in the materials. Furthermore, the photothermal conversion efficiency is calculated in the water dispersed samples and the maximum photothermal conversion efficiency of 49.6% is achieved for EYGMO nanophosphor. Comparative experimental results explore unequal thermal sensing and induced optical heating in the three rare earth molybdates. The optical properties of the green emitting molybdates are interesting for temperature sensing and optical heating applications.

Dynamic calibration approach for determining catechins and gallic acid in green tea using LC-ESI/MS.

PubMed

Bedner, Mary; Duewer, David L

2011-08-15

Catechins and gallic acid are antioxidant constituents of Camellia sinensis, or green tea. Liquid chromatography with both ultraviolet (UV) absorbance and electrospray ionization mass spectrometric (ESI/MS) detection was used to determine catechins and gallic acid in three green tea matrix materials that are commonly used as dietary supplements. The results from both detection modes were evaluated with 14 quantitation models, all of which were based on the analyte response relative to an internal standard. Half of the models were static, where quantitation was achieved with calibration factors that were constant over an analysis set. The other half were dynamic, with calibration factors calculated from interpolated response factor data at each time a sample was injected to correct for potential variations in analyte response over time. For all analytes, the relatively nonselective UV responses were found to be very stable over time and independent of the calibrant concentration; comparable results with low variability were obtained regardless of the quantitation model used. Conversely, the highly selective MS responses were found to vary both with time and as a function of the calibrant concentration. A dynamic quantitation model based on polynomial data-fitting was used to reduce the variability in the quantitative results using the MS data.

An integrated new product development framework - an application on green and low-carbon products

NASA Astrophysics Data System (ADS)

Lin, Chun-Yu; Lee, Amy H. I.; Kang, He-Yau

2015-03-01

Companies need to be innovative to survive in today's competitive market; thus, new product development (NPD) has become very important. This research constructs an integrated NPD framework for developing new products. In stage one, customer attributes (CAs) and engineering characteristics (ECs) for developing products are collected, and fuzzy interpretive structural modelling (FISM) is applied to understand the relationships among these critical factors. Based on quality function deployment (QFD), a house of quality is then built, and fuzzy analytic network process (FANP) is adopted to calculate the relative importance of ECs. In stage two, fuzzy failure mode and effects analysis (FFMEA) is applied to understand the potential failures of the ECs and to determine the importance of ECs with respect to risk control. In stage three, a goal programming (GP) model is constructed to consider the outcome from the FANP-QFD, FFMEA and other objectives, in order to select the most important ECs. Due to pollution and global warming, environmental protection has become an important topic. With both governments and consumers developing environmental consciousness, successful green and low-carbon NPD provides an important competitive advantage, enabling the survival or renewal of firms. The proposed framework is implemented in a panel manufacturing firm for designing a green and low-carbon product.

Green's function of radial inhomogeneous spheres excited by internal sources.

PubMed

Zouros, Grigorios P; Kokkorakis, Gerassimos C

2011-01-01

Green's function in the interior of penetrable bodies with inhomogeneous compressibility by sources placed inside them is evaluated through a Schwinger-Lippmann volume integral equation. In the case of a radial inhomogeneous sphere, the radial part of the unknown Green's function can be expanded in a double Dini's series, which allows analytical evaluation of the involved cumbersome integrals. The simple case treated here can be extended to more difficult situations involving inhomogeneous density as well as to the corresponding electromagnetic or elastic problem. Finally, numerical results are given for various inhomogeneous compressibility distributions.

Digging the New York City Skyline: Soil Fungal Communities in Green Roofs and City Parks

PubMed Central

McGuire, Krista L.; Payne, Sara G.; Palmer, Matthew I.; Gillikin, Caitlyn M.; Keefe, Dominique; Kim, Su Jin; Gedallovich, Seren M.; Discenza, Julia; Rangamannar, Ramya; Koshner, Jennifer A.; Massmann, Audrey L.; Orazi, Giulia; Essene, Adam; Leff, Jonathan W.; Fierer, Noah

2013-01-01

In urban environments, green roofs provide a number of benefits, including decreased urban heat island effects and reduced energy costs for buildings. However, little research has been done on the non-plant biota associated with green roofs, which likely affect their functionality. For the current study, we evaluated whether or not green roofs planted with two native plant communities in New York City functioned as habitats for soil fungal communities, and compared fungal communities in green roof growing media to soil microbial composition in five city parks, including Central Park and the High Line. Ten replicate roofs were sampled one year after planting; three of these roofs were more intensively sampled and compared to nearby city parks. Using Illumina sequencing of the fungal ITS region we found that green roofs supported a diverse fungal community, with numerous taxa belonging to fungal groups capable of surviving in disturbed and polluted habitats. Across roofs, there was significant biogeographical clustering of fungal communities, indicating that community assembly of roof microbes across the greater New York City area is locally variable. Green roof fungal communities were compositionally distinct from city parks and only 54% of the green roof taxa were also found in the park soils. Phospholipid fatty acid analysis revealed that park soils had greater microbial biomass and higher bacterial to fungal ratios than green roof substrates. City park soils were also more enriched with heavy metals, had lower pH, and lower quantities of total bases (Ca, K, and Mg) compared to green roof substrates. While fungal communities were compositionally distinct across green roofs, they did not differentiate by plant community. Together, these results suggest that fungi living in the growing medium of green roofs may be an underestimated component of these biotic systems functioning to support some of the valued ecological services of green roofs. PMID:23469260

Digging the New York City Skyline: soil fungal communities in green roofs and city parks.

PubMed

McGuire, Krista L; Payne, Sara G; Palmer, Matthew I; Gillikin, Caitlyn M; Keefe, Dominique; Kim, Su Jin; Gedallovich, Seren M; Discenza, Julia; Rangamannar, Ramya; Koshner, Jennifer A; Massmann, Audrey L; Orazi, Giulia; Essene, Adam; Leff, Jonathan W; Fierer, Noah

2013-01-01

In urban environments, green roofs provide a number of benefits, including decreased urban heat island effects and reduced energy costs for buildings. However, little research has been done on the non-plant biota associated with green roofs, which likely affect their functionality. For the current study, we evaluated whether or not green roofs planted with two native plant communities in New York City functioned as habitats for soil fungal communities, and compared fungal communities in green roof growing media to soil microbial composition in five city parks, including Central Park and the High Line. Ten replicate roofs were sampled one year after planting; three of these roofs were more intensively sampled and compared to nearby city parks. Using Illumina sequencing of the fungal ITS region we found that green roofs supported a diverse fungal community, with numerous taxa belonging to fungal groups capable of surviving in disturbed and polluted habitats. Across roofs, there was significant biogeographical clustering of fungal communities, indicating that community assembly of roof microbes across the greater New York City area is locally variable. Green roof fungal communities were compositionally distinct from city parks and only 54% of the green roof taxa were also found in the park soils. Phospholipid fatty acid analysis revealed that park soils had greater microbial biomass and higher bacterial to fungal ratios than green roof substrates. City park soils were also more enriched with heavy metals, had lower pH, and lower quantities of total bases (Ca, K, and Mg) compared to green roof substrates. While fungal communities were compositionally distinct across green roofs, they did not differentiate by plant community. Together, these results suggest that fungi living in the growing medium of green roofs may be an underestimated component of these biotic systems functioning to support some of the valued ecological services of green roofs.

Atomic structure, electronic properties, and band offsets of SrRuO3/TiO2 heterojunctions

NASA Astrophysics Data System (ADS)

Ferdous, Naheed; Ertekin, Elif

2015-03-01

Photocatalytic water splitting by sunlight can in principle be an environmentally green approach to hydrogen fuel production, but at present photocatalytic conversion efficiencies remain too small. In titanium dioxide (TiO2) , the most commonly used photocatalyst, the biggest limitation arises from poor absorption of visible light. One way to increase the visible light absorption is to create a composite heterojunction by integrating TiO2 with a strongly light absorbing material. Inspired by experimental results demonstrating good light absorption in the correlated metal oxide Strontium Ruthenate (SrRuO3) , as well as enhanced photocatalytic activity of SrRuO3/TiO2 heterojunctions, we have carried out electronic structure calculations based on density functional theory to explain and improve on the observed properties of such heterojunctions. Our calculations present that this heterojunction exhibits type-II band alignment which is necessary to transport optically excited electrons from the SrRuO3 to the TiO2, with calculated work functions in good agreement with experimental measurements. Also, DFT calculations help to explain the origin of large light absorption in the correlated metal oxide, which arises from electronic excitations from O 2p levels into the Ru d-orbital quasiparticle states in the material. The use of correlated metal oxide/ TiO2 heterojunctions is a potentially interesting approach to improved photocatalytic activity.

Time-dependent observables in heavy ion collisions. Part II. In search of pressure isotropization in the φ 4 theory

NASA Astrophysics Data System (ADS)

Kovchegov, Yuri V.; Wu, Bin

2018-03-01

To understand the dynamics of thermalization in heavy ion collisions in the perturbative framework it is essential to first find corrections to the free-streaming classical gluon fields of the McLerran-Venugopalan model. The corrections that lead to deviations from free streaming (and that dominate at late proper time) would provide evidence for the onset of isotropization (and, possibly, thermalization) of the produced medium. To find such corrections we calculate the late-time two-point Green function and the energy-momentum tensor due to a single 2 → 2 scattering process involving two classical fields. To make the calculation tractable we employ the scalar φ 4 theory instead of QCD. We compare our exact diagrammatic results for these quantities to those in kinetic theory and find disagreement between the two. The disagreement is in the dependence on the proper time τ and, for the case of the two-point function, is also in the dependence on the space-time rapidity η: the exact diagrammatic calculation is, in fact, consistent with the free streaming scenario. Kinetic theory predicts a build-up of longitudinal pressure, which, however, is not observed in the exact calculation. We conclude that we find no evidence for the beginning of the transition from the free-streaming classical fields to the kinetic theory description of the produced matter after a single 2 → 2 rescattering.

The Scaling of Broadband Shock-Associated Noise with Increasing Temperature

NASA Technical Reports Server (NTRS)

Miller, Steven A.

2012-01-01

A physical explanation for the saturation of broadband shock-associated noise (BBSAN) intensity with increasing jet stagnation temperature has eluded investigators. An explanation is proposed for this phenomenon with the use of an acoustic analogy. For this purpose the acoustic analogy of Morris and Miller is examined. To isolate the relevant physics, the scaling of BBSAN at the peak intensity level at the sideline ( = 90 degrees) observer location is examined. Scaling terms are isolated from the acoustic analogy and the result is compared using a convergent nozzle with the experiments of Bridges and Brown and using a convergent-divergent nozzle with the experiments of Kuo, McLaughlin, and Morris at four nozzle pressure ratios in increments of total temperature ratios from one to four. The equivalent source within the framework of the acoustic analogy for BBSAN is based on local field quantities at shock wave shear layer interactions. The equivalent source combined with accurate calculations of the propagation of sound through the jet shear layer, using an adjoint vector Green s function solver of the linearized Euler equations, allows for predictions that retain the scaling with respect to stagnation pressure and allows for the accurate saturation of BBSAN with increasing stagnation temperature. This is a minor change to the source model relative to the previously developed models. The full development of the scaling term is shown. The sources and vector Green s function solver are informed by steady Reynolds-Averaged Navier-Stokes solutions. These solutions are examined as a function of stagnation temperature at the first shock wave shear layer interaction. It is discovered that saturation of BBSAN with increasing jet stagnation temperature occurs due to a balance between the amplification of the sound propagation through the shear layer and the source term scaling.A physical explanation for the saturation of broadband shock-associated noise (BBSAN) intensity with increasing jet stagnation temperature has eluded investigators. An explanation is proposed for this phenomenon with the use of an acoustic analogy. For this purpose the acoustic analogy of Morris and Miller is examined. To isolate the relevant physics, the scaling of BBSAN at the peak intensity level at the sideline psi = 90 degrees) observer location is examined. Scaling terms are isolated from the acoustic analogy and the result is compared using a convergent nozzle with the experiments of Bridges and Brown and using a convergent-divergent nozzle with the experiments of Kuo, McLaughlin, and Morris at four nozzle pressure ratios in increments of total temperature ratios from one to four. The equivalent source within the framework of the acoustic analogy for BBSAN is based on local field quantities at shock wave shear layer interactions. The equivalent source combined with accurate calculations of the propagation of sound through the jet shear layer, using an adjoint vector Green s function solver of the linearized Euler equations, allows for predictions that retain the scaling with respect to stagnation pressure and allows for the accurate saturation of BBSAN with increasing stagnation temperature. This is a minor change to the source model relative to the previously developed models. The full development of the scaling term is shown. The sources and vector Green s function solver are informed by steady Reynolds-Averaged Navier-Stokes solutions. These solutions are examined as a function of stagnation temperature at the first shock wave shear layer interaction. It is discovered that saturation of BBSAN with increasing jet stagnation temperature occurs due to a balance between the amplification of the sound propagation through the shear layer and the source term scaling.

Soak Up the Rain New England Webinar Series: National ...

EPA Pesticide Factsheets

Presenters will provide an introduction to the most recent EPA green infrastructure tools to R1 stakeholders; and their use in making decisions about implementing green infrastructure. We will discuss structuring your green infrastructure decision, finding appropriate information and tools, evaluating options and selecting the right Best Management Practices mix for your needs.WMOST (Watershed Management Optimization Support Tool)- for screening a wide range of practices for cost-effectiveness in achieving watershed or water utilities management goals.GIWiz (Green Infrastructure Wizard)- a web application connecting communities to EPA Green Infrastructure tools and resources.Opti-Tool-designed to assist in developing technically sound and optimized cost-effective Stormwater management plans. National Stormwater Calculator- a desktop application for estimating the impact of land cover change and green infrastructure controls on stormwater runoff. DASEES-GI (Decision Analysis for a Sustainable Environment, Economy, and Society) – a framework for linking objectives and measures with green infrastructure methods. Presenters will provide an introduction to the most recent EPA green infrastructure tools to R1 stakeholders; and their use in making decisions about implementing green infrastructure. We will discuss structuring your green infrastructure decision, finding appropriate information and tools, evaluating options and selecting the right Best Management Pr

Finite-frequency structural sensitivities of short-period compressional body waves

NASA Astrophysics Data System (ADS)

Fuji, Nobuaki; Chevrot, Sébastien; Zhao, Li; Geller, Robert J.; Kawai, Kenji

2012-07-01

We present an extension of the method recently introduced by Zhao & Chevrot for calculating Fréchet kernels from a precomputed database of strain Green's tensors by normal mode summation. The extension involves two aspects: (1) we compute the strain Green's tensors using the Direct Solution Method, which allows us to go up to frequencies as high as 1 Hz; and (2) we develop a spatial interpolation scheme so that the Green's tensors can be computed with a relatively coarse grid, thus improving the efficiency in the computation of the sensitivity kernels. The only requirement is that the Green's tensors be computed with a fine enough spatial sampling rate to avoid spatial aliasing. The Green's tensors can then be interpolated to any location inside the Earth, avoiding the need to store and retrieve strain Green's tensors for a fine sampling grid. The interpolation scheme not only significantly reduces the CPU time required to calculate the Green's tensor database and the disk space to store it, but also enhances the efficiency in computing the kernels by reducing the number of I/O operations needed to retrieve the Green's tensors. Our new implementation allows us to calculate sensitivity kernels for high-frequency teleseismic body waves with very modest computational resources such as a laptop. We illustrate the potential of our approach for seismic tomography by computing traveltime and amplitude sensitivity kernels for high frequency P, PKP and Pdiff phases. A comparison of our PKP kernels with those computed by asymptotic ray theory clearly shows the limits of the latter. With ray theory, it is not possible to model waves diffracted by internal discontinuities such as the core-mantle boundary, and it is also difficult to compute amplitudes for paths close to the B-caustic of the PKP phase. We also compute waveform partial derivatives for different parts of the seismic wavefield, a key ingredient for high resolution imaging by waveform inversion. Our computations of partial derivatives in the time window where PcP precursors are commonly observed show that the distribution of sensitivity is complex and counter-intuitive, with a large contribution from the mid-mantle region. This clearly emphasizes the need to use accurate and complete partial derivatives in waveform inversion.

Abs-initio, Predictive Calculations for Optoelectronic and Advanced Materials Research

NASA Astrophysics Data System (ADS)

Bagayoko, Diola

2010-10-01

Most density functional theory (DFT) calculations find band gaps that are 30-50 percent smaller than the experimental ones. Some explanations of this serious underestimation by theory include self-interaction and the derivative discontinuity of the exchange correlation energy. Several approaches have been developed in the search for a solution to this problem. Most of them entail some modification of DFT potentials. The Green function and screened Coulomb approximation (GWA) is a non-DFT formalism that has led to some improvements. Despite these efforts, the underestimation problem has mostly persisted in the literature. Using the Rayleigh theorem, we describe a basis set and variational effect inherently associated with calculations that employ a linear combination of atomic orbitals (LCAO) in a variational approach of the Rayleigh-Ritz type. This description concomitantly shows a source of large underestimation errors in calculated band gaps, i.e., an often dramatic lowering of some unoccupied energies on account of the Rayleigh theorem as opposed to a physical interaction. We present the Bagayoko, Zhao, and Williams (BZW) method [Phys. Rev. B 60, 1563 (1999); PRB 74, 245214 (2006); and J. Appl. Phys. 103, 096101 (2008)] that systematically avoids this effect and leads (a) to DFT and LDA calculated band gaps of semiconductors in agreement with experiment and (b) theoretical predictions of band gaps that are confirmed by experiment. Unlike most calculations, BZW computations solve, self-consistently, a system of two coupled equations. DFT-BZW calculated effective masses and optical properties (dielectric functions) also agree with measurements. We illustrate ten years of success of the BZW method with its results for GaN, C, Si, 3C-SIC, 4H-SiC, ZnO, AlAs, Ge, ZnSe, w-InN, c-InN, InAs, CdS, AlN and nanostructures. We conclude with potential applications of the BZW method in optoelectronic and advanced materials research.

Green's functions for analysis of dynamic response of wheel/rail to vertical excitation

NASA Astrophysics Data System (ADS)

Mazilu, Traian

2007-09-01

An analytical model to simulate wheel/rail interaction using the Green's functions method is proposed in this paper. The model consists of a moving wheel on a discretely supported rail. Particularly for this model of rail, the bending and the longitudinal displacement are coupled due to the rail pad and a complex model of the rail pad is adopted. An efficient method for solving a time-domain analysis for wheel/rail interaction is presented. The method is based on the properties of the rail's Green functions and starting to these functions, a track's Green matrix is assembled for the numerical simulations of wheel/rail response due to three kinds of vertical excitations: the steady-state interaction, the rail corrugation and the wheel flat. The study points to influence of the worn rail—rigid contact—on variation in the wheel/rail contact force. The concept of pinned-pinned inhibitive rail pad is also presented.

The impact of the catechol-O-methyltransferase genotype on vascular function and blood pressure after acute green tea ingestion.

PubMed

Miller, Rosalind J; Jackson, Kim G; Dadd, Tony; Mayes, Andrew E; Brown, A Louise; Lovegrove, Julie A; Minihane, Anne M

2012-06-01

Evidence for the benefits of green tea catechins on vascular function is inconsistent, with genotype potentially contributing to the heterogeneity in response. Here, the impact of the catechol-O-methyltransferase (COMT) genotype on vascular function and blood pressure (BP) after green tea extract ingestion are reported. Fifty subjects (n = 25 of the proposed low-activity [AA] and of the high-activity [GG] COMT rs4680 genotype), completed a randomized, double-blind, crossover study. Peripheral arterial tonometry, digital volume pulse (DVP), and BP were assessed at baseline and 90 min after 1.06 g of green tea extract or placebo. A 5.5 h and subsequent 18.5 h urine collection was performed to assess green tea catechin excretion. A genotype × treatment interaction was observed for DVP reflection index (p = 0.014), with green tea extract in the AA COMT group attenuating the increase observed with placebo. A tendency for a greater increase in diastolic BP was evident at 90 min after the green tea extract compared to placebo (p = 0.07). A genotypic effect was observed for urinary methylated epigallocatechin during the first 5.5 h, with the GG COMT group demonstrating a greater concentration (p = 0.049). Differences in small vessel tone according to COMT genotype were evident after acute green tea extract. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Design Principles for Covalent Organic Frameworks as Efficient Electrocatalysts in Clean Energy Conversion and Green Oxidizer Production.

PubMed

Lin, Chun-Yu; Zhang, Lipeng; Zhao, Zhenghang; Xia, Zhenhai

2017-05-01

Covalent organic frameworks (COFs), an emerging class of framework materials linked by covalent bonds, hold potential for various applications such as efficient electrocatalysts, photovoltaics, and sensors. To rationally design COF-based electrocatalysts for oxygen reduction and evolution reactions in fuel cells and metal-air batteries, activity descriptors, derived from orbital energy and bonding structures, are identified with the first-principle calculations for the COFs, which correlate COF structures with their catalytic activities. The calculations also predict that alkaline-earth metal-porphyrin COFs could catalyze the direct production of H 2 O 2 , a green oxidizer and an energy carrier. These predictions are supported by experimental data, and the design principles derived from the descriptors provide an approach for rational design of new electrocatalysts for both clean energy conversion and green oxidizer production. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study of electron transport in the functionalized nanotubes and their impact on the electron transfer in the active site of horseradish peroxidase

NASA Astrophysics Data System (ADS)

Feizabadi, Mina; Ajloo, Davood; Soleymanpour, Ahmad; Faridnouri, Hassan

2018-05-01

Electrochemical characterization of functionalized carbon nanotubes (f-CNT) including carboxyl (CNT-COOH), amine (CNT-NH2) and hydroxyl (CNT-OH) functional groups were studied using differential pulse voltammetry (DPV). The current-voltage (I-V) curves were obtained from each system and the effect of f-CNT on redox interaction of horseradish peroxidase (HRP) immobilized on the electrode surface was investigated. The non-equilibrium Green's function (NEGF) combined with density functional theory (DFT) were used to study the transport properties of f-CNT. Additionally, the effect of the number of functional groups on transport properties of CNT, I-V characteristics, electronic transmission coefficients and spatial distribution of f-CNTs have been calculated and analyzed. The results showed that the carboxyl derivative has larger transmission coefficients and current value than other f-CNTs. Then, the effect of functional groups on the electron transport in heme group of HRP is discussed. Finally, the effect of a covalent bond between active site amino acids and amine functional group of CNT was investigated and discussed.