convergent methods for calculating thermodynamic Green functions
Bowen, S. P.; Williams, C. D.; Mancini, J. D.
1984-01-01
A convergent method of approximating thermodynamic Green functions is outlined briefly. The method constructs a sequence of approximants which converges independently of the strength of the Hamiltonian's coupling constants. Two new concepts associated with the approximants are introduced: the resolving power of the approximation, and conditional creation (annihilation) operators. These ideas are illustrated on an exactly soluble model and a numerical example. A convergent expression for the s...
Green's function approach to calculate spin injection in quantum dot
International Nuclear Information System (INIS)
Tan, S.G.; Jalil, M.B.A.; Liew, Thomas; Teo, K.L.
2006-01-01
We present a theoretical model to study spin injection (η) through a quantum dot system sandwiched by two ferromagnetic contacts. The effect of contact magnetization on η was studied using Green's function descriptions of the density of states. Green's function models have the advantages that coherent effects of temperature, electron occupation in the QD, and lead perturbation on the state wave function and hence the current can be formally included in the calculations. In addition, self-consistent treatment of current with applied electrochemical potential or lead conductivity, a necessary step which has not been considered in previous works, has also been implemented in our model
Green's function calculation of the satellite spectrum of neon
International Nuclear Information System (INIS)
Kheifets, A.S.
1995-01-01
The single-hole Green's function with the lowest-order self-energy part has been used to calculate energies and spectroscopic factors of the neon ion ground and excited states which originated from the removal of the 2s and 2p valence electrons. The simplest two-hole-one-electron ion sates were included explicitly to the self-energy. More complex (m+l)-hole-m-electron states were treated implicitly by using the experimental energy of the two holes in the simplest ion states. The results of the calculation are found to be consistent with experimental satellite line positions and intensities obtained from recent photoionization and electron impact ionization measurements. 20 refs., 5 tabs
Study on application of green's function method in thermal stress rapid calculation
International Nuclear Information System (INIS)
Zhang Guihe; Duan Yuangang; Xu Xiao; Chen Rong
2013-01-01
This paper presents a quick and accuracy thermal stress calculation method, the Green's Function Method, which is a combination of finite element method and numerical algorithm method. Thermal stress calculation of Safe Injection Nozzle of Reactor Coolant Line of PWR plant is performed with Green's function method for heatup and cooldown thermal transients as a demonstration example, and the result is compared with finite element method to verify the rationality and accuracy of this method. The advantage and disadvantage of the Green's function method and the finite element method are also compared. (authors)
Calculation of the Green functions by the coupling constant dispersion relations
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Bogomalny, E.B.
1977-01-01
The discontinuities of the Green functions on the cut in the complex plane of the coupling constant are calculated by the steepest descent method. The saddle points are given by the solutions of the classical field equations at those values of the coupling constant for which the classical theory has no ground state. The Green functions at the physical values of the coupling constant are determined by dispersion relations. (Auth.)
Green's function Monte Carlo calculations of /sup 4/He
Energy Technology Data Exchange (ETDEWEB)
Carlson, J.A.
1988-01-01
Green's Function Monte Carlo methods have been developed to study the ground state properties of light nuclei. These methods are shown to reproduce results of Faddeev calculations for A = 3, and are then used to calculate ground state energies, one- and two-body distribution functions, and the D-state probability for the alpha particle. Results are compared to variational Monte Carlo calculations for several nuclear interaction models. 31 refs.
Electromagnetically induced nuclear beta decay calculated by a Green's function method
International Nuclear Information System (INIS)
Reiss, H.R.
1984-01-01
The transition probability for enhancement of forbidden nuclear beta decay by an applied plane-wave electromagnetic field is calculated in a nonrelativistic spinless approximation by a Green's function method. The calculation involves a stationary-phase approximation. The stationary phase points in the presence of an intense field are located in very different positions than they are in the field-free case. In order-of-magnitude terms, the results are completely consistent with an earlier, much more complete wave-function calculation which includes spin and relativistic effects. Both the present Green's function calculation and the earlier wave function calculation give electromagnetic contributions in first-forbidden nuclear beta decay matrix elements which are of order (R 0 /lambda-dash-bar/sub C/) 2 with respect to allowed decays, where R 0 is the nuclear radius and lambda-dash-bar/sub C/ is the electron Compton wavelength
Wave resistance calculation method combining Green functions based on Rankine and Kelvin source
Directory of Open Access Journals (Sweden)
LI Jingyu
2017-12-01
Full Text Available [Ojectives] At present, the Boundary Element Method(BEM of wave-making resistance mostly uses a model in which the velocity distribution near the hull is solved first, and the pressure integral is then calculated using the Bernoulli equation. However,the process of this model of wave-making resistance is complex and has low accuracy.[Methods] To address this problem, the present paper deduces a compound method for the quick calculation of ship wave resistance using the Rankine source Green function to solve the hull surface's source density, and combining the Lagally theorem concerning source point force calculation based on the Kelvin source Green function so as to solve the wave resistance. A case for the Wigley model is given.[Results] The results show that in contrast to the thin ship method of the linear wave resistance theorem, this method has higher precision, and in contrast to the method which completely uses the Kelvin source Green function, this method has better computational efficiency.[Conclusions] In general, the algorithm in this paper provides a compromise between precision and efficiency in wave-making resistance calculation.
International Nuclear Information System (INIS)
De la Incera, V.; Ferrer, E.; Shalad, A.Y.
1987-01-01
A homogeneous and isotropic plasma made up of electrons and positrons is examined. The coefficients of the covariant expansion of the three-photon vertex are calculated in the one-loop approximation of the Green's function technique, together with the probability amplitudes of various processes involving three photons that produce information on the probability of the polarization states of the incoming and outgoing photons in the splitting process. The calculation results are used to verify the consequences of all exact symmetries which must be done for the vertex tensor. The case of a charge-symmetric plasma is considered together with the special case of photon collinearity
Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method
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.
Self-consistent green function calculations for isospin asymmetric nuclear matter
International Nuclear Information System (INIS)
Mansour, Hesham; Gad, Khalaf; Hassaneen, Khaled S.A.
2010-01-01
The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potential at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m n * ≥ m p * . (author)
Method of the reduced-added Green function in the calculation of atomic polarizabilities
International Nuclear Information System (INIS)
Chernov, V.E.; Dorofeev, D.L.; Kretinin, I.Yu.; Zon, B.A.
2005-01-01
The Green function in the quantum defect theory provides an exact account for high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wave functions calculated ab initio. As an application, we present a simple and efficient semianalytical method for the calculation of atomic electric frequency-dependent scalar dipole polarizability, for both real and imaginary frequencies. The polarizabilities calculated for some atoms (Li, Na, K, Be, Mg, Ca, Si, P, S, O, Al, Ge, C, N, F, He, Ne, Ar, Kr, and Xe) are compared with existing methods of computational quantum chemistry and with experiments; good accuracy of the proposed method is demonstrated
Pavlov, V. M.
2017-07-01
The problem of calculating complete synthetic seismograms from a point dipole with an arbitrary seismic moment tensor in a plane parallel medium composed of homogeneous elastic isotropic layers is considered. It is established that the solutions of the system of ordinary differential equations for the motion-stress vector have a reciprocity property, which allows obtaining a compact formula for the derivative of the motion vector with respect to the source depth. The reciprocity theorem for Green's functions with respect to the interchange of the source and receiver is obtained for a medium with cylindrical boundary. The differentiation of Green's functions with respect to the coordinates of the source leads to the same calculation formulas as the algorithm developed in the previous work (Pavlov, 2013). A new algorithm appears when the derivatives with respect to the horizontal coordinates of the source is replaced by the derivatives with respect to the horizontal coordinates of the receiver (with the minus sign). This algorithm is more transparent, compact, and economic than the previous one. It requires calculating the wavenumbers associated with Bessel function's roots of order 0 and order 1, whereas the previous algorithm additionally requires the second order roots.
International Nuclear Information System (INIS)
Kurniawan, O; Bai, P; Li, E
2009-01-01
A ballistic calculation of a full quantum mechanical system is presented to study 2D nanoscale devices. The simulation uses the nonequilibrium Green's function (NEGF) approach to calculate the transport properties of the devices. While most available software uses the finite difference discretization technique, our work opts to formulate the NEGF calculation using the finite element method (FEM). In calculating a ballistic device, the FEM gives some advantages. In the FEM, the floating boundary condition for ballistic devices is satisfied naturally. This paper gives a detailed finite element formulation of the NEGF calculation applied to a double-gate MOSFET device with a channel length of 10 nm and a body thickness of 3 nm. The potential, electron density, Fermi functions integrated over the transverse energy, local density of states and the transmission coefficient of the device have been studied. We found that the transmission coefficient is significantly affected by the top of the barrier between the source and the channel, which in turn depends on the gate control. This supports the claim that ballistic devices can be modelled by the transport properties at the top of the barrier. Hence, the full quantum mechanical calculation presented here confirms the theory of ballistic transport in nanoscale devices.
Accurate calculation of Green functions on the d-dimensional hypercubic lattice
International Nuclear Information System (INIS)
Loh, Yen Lee
2011-01-01
We write the Green function of the d-dimensional hypercubic lattice in a piecewise form covering the entire real frequency axis. Each piece is a single integral involving modified Bessel functions of the first and second kinds. The smoothness of the integrand allows both real and imaginary parts of the Green function to be computed quickly and accurately for any dimension d and any real frequency, and the computational time scales only linearly with d.
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.
Relation between Euclidean and real time calculations of Green functions at finite temperature
International Nuclear Information System (INIS)
Bochkarev, A.
1993-01-01
We find a relation between the semiclassical approximation of the temperature (Matsubara) two-point correlator and the corresponding classical Green function in real time at finite temperature. The anharmonic oscillator at finite temperature is used to illustrate our statement, which is however of rather general origin
International Nuclear Information System (INIS)
Kozhakhmetov, S.K.
1996-01-01
Possibility of Green formalism use for calculation of photoabsorption of high-energy x-ray radiation is shown. Analytical expression for photoabsorption cross section is carried out. It does not contains wave functions in explicit form responding to finite states of photoelectron. 5 refs
International Nuclear Information System (INIS)
Wortis, R.; Song Yun; Atkinson, W.A.
2008-01-01
With the goal of measuring localization in disordered interacting systems, we examine the finite-size scaling of the geometrically averaged density of states calculated from the local Green's function with finite energy resolution. Our results show that, unlike in a simple energy binning procedure, there is no limit in which the finite energy resolution is irrelevant
Tanaka, Hiroshi
1998-01-01
A real-space scheme is developed to calculate matrix elements of the Green function from first principles for large disordered systems. The scheme is an extension of the particle source method, combined with the tight-binding linear muffin-tin orbitals and has the following advantages: (i) It is possible to evaluate both the diagonal and off-diagonal parts of the Green function and also their products with other quantum operators, (ii) it allows for an explicit control of the numerical accuracy and clear-cut physical interpretations of the results on the basis of the definition of the Green function, and (iii) the scheme is suitable for both vector and parallel processing and requires CPU time and memory size proportional only to the system size. The method is applied to the densities of states of bcc and amorphous Fe. The dc conductivity is also evaluated for the latter from the Kubo-Greenwood formula.
A calculation method for finite depth free-surface green function
Directory of Open Access Journals (Sweden)
Yingyi Liu
2015-03-01
Full Text Available An improved boundary element method is presented for numerical analysis of hydrodynamic behavior of marine structures. A new algorithm for numerical solution of the finite depth free-surface Green function in three dimensions is developed based on multiple series representations. The whole range of the key parameter R/h is divided into four regions, within which different representation is used to achieve fast convergence. The well-known epsilon algorithm is also adopted to accelerate the convergence. The critical convergence criteria for each representation are investigated and provided. The proposed method is validated by several well-documented benchmark problems.
International Nuclear Information System (INIS)
De Lya Insera, V.; Ferrer, Eh.; Shabad, A.E.
1986-01-01
Homogeneous and isotopic plasma of electrons and positrons is considered. Coefficients of covariant expansion of three-photon vertex in one-loop approximation of a technique of the Green temperature functions have been calculated and as a result amplitudes of different processes probability with the participation of three photons giving the data on the polarization state probability of incoming and outgoing photons in the splitting process. Sequences of all exact symmetries, which must be accomplished for vertex tensor, have been checked from calculational results. A case of charge-symmetrical plasma and a special case of photon collinearity have been considered
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.
Three-dimensional free boundary calculations using a spectral Green's function method
International Nuclear Information System (INIS)
Hirshman, S.P.; van Rij, W.I.; Merkel, P.
1986-01-01
The plasma energy W/sub p/ = integral Ω/sub p/(1/2B 2 + p)dV is minimized over a toroidal domain Ω/sub p/ using an inverse representation for the cylindrical coordinates R = ΣR/sub mn/(s)cos(mθ - n zeta) and Z = ΣZ/sub mn/(s)sin(mθ - n zeta), where (s,θ,zeta) are radial, poloidal, and toroidal flux coordinates, respectively. The radial resolution of the MHD equations is significantly improved by separating R and Z into contributions from even and odd poloidal harmonics which are individually analytic near the magnetic axis. A free boundary equilibrium results when Ω/sub p/ is varied to make the total pressure 1/2B 2 + p continuous at the plasma surface Σ/sub p/ and when the vacuum magnetic field B/sub ν/ satisfies the Neumann condition B/sub ν/ x dΣ/sub p/ = 0. The vacuum field is decomposed as B/sub ν/ = B 0 + del Phi, where B 0 is the field arising from plasma currents and external coils and Phi is a single-valued potential necessary to satisfy B/sub ν/ x dΣ/sub p/ = 0 when p not equal to 0. A Green's function method is used to obtain an integral equation over Σ/sub p/ for the scalar magnetic potential Phi = ΣPhi/sub mn/sin(mθ - n zeta). A linear matrix equation is solved for Phi/sub mn/ to determine 1/2 B/sub ν/ 2 on the boundary. Real experimental conditions are simulated by keeping the external and net plasma currents constant during the iteration. Applications to l = 2 stellarator equilibria are presented
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
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.
International Nuclear Information System (INIS)
Kolesnichenko, A.V.
1980-01-01
An expression for the anomalous dimension of the single-particle Green function is derived in the scalar theory with the interaction Hamiltonian Hsub(int)=g(phisup(n)/n) in the limit n→infinity. It is simultaneously shown that in this model the range of essential distances is of order of nsup(-1/2)
Green functions in an external electric field
International Nuclear Information System (INIS)
Gavrilov, S.P.; Gitman, D.M.; Shvartsman, Sh.M.
1979-01-01
In the framework of scalar quantum electrodynamics, when vacuum is unstable as to the birth of electron-positron couples, calculated have been Green functions for the case of stable homogeneous electric field. By summing corresponding solutions of the Klein-Gordon equation of the Green function are obtained in the form of contour integrals according to the proper time. Operation representations of all the calculated Green functions in the mentioned field are presented
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.
Green function on product networks
Arauz Lombardía, Cristina; Carmona Mejías, Ángeles; Encinas Bachiller, Andrés Marcos
2012-01-01
Our objective is to determine the Green function of product networks in terms of the Green function of one of the factor networks and the eigenvalues and eigenfunctions of the Schr odinger operator of the other factor network, which we consider that are known. Moreover, we use these results to obtain the Green function of spider networks in terms of Green functions over cicles and paths. Peer Reviewed
Harmonic supergraphs. Green functions
International Nuclear Information System (INIS)
Galperin, A.; Ivanov, E.; Gievetsky, V.; Sokatchev, E.
1985-01-01
The quantization procedure in the harmonic superspace approach is worked out. Harmonic distributions are introduced and are used to construct the analytic superspace delta-functions and the Green functions for the hypermultiplet and the N=2 Yang-Mills superfields. The gauge fixing is described and the relevant Faddeev-Popov ghosts are defined. The corresponding BRST transformations are found. The harmonic superspace quantization of the N=2 gauge theory turns out to be rather simple and has many parallels with that for the standard (N=0) Yang-Mills theory. In particular, no ghosts-forghosts are needed
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
Vigil-Fowler, Derek; Lischner, Johannes; Louie, Steven
2013-03-01
Understanding many-electron interaction effects and the influence of the substrate in graphene-on-substrate systems is of great theoretical and practical interest. Thus far, both model Hamiltonian and ab initio GW calculations for the quasiparticle properties of such systems have employed crude models for the effect of the substrate, often approximating the complicated substrate dielectric matrix by a single constant. We develop a method in which the spatially-dependent dielectric matrix of the substrate (e.g., SiC) is incorporated into that of doped graphene to obtain an accurate total dielectric matrix. We present ab initio GW + cumulant expansion calculations, showing that both the cumulant expansion (to include higher-order electron correlations) and a proper account of the substrate screening are needed to achieve agreement with features seen in ARPES. We discuss how this methodology could be used in other systems. This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE Contract No. DE-AC02-05CH11231. Computational resources have been provided by the NERSC and NICS. D.V-F. acknowledges funding from the DOD's NDSEG fellowship.
Green's functions in quantum physics
Economou, Eleftherios N
2006-01-01
The main part of this book is devoted to the simplest kind of Green's functions, namely the solutions of linear differential equations with a -function source. It is shown that these familiar Green's functions are a powerful tool for obtaining relatively simple and general solutions of basic problems such as scattering and bound-level information. The bound-level treatment gives a clear physical understanding of "difficult" questions such as superconductivity, the Kondo effect, and, to a lesser degree, disorder-induced localization. The more advanced subject of many-body Green's functions is presented in the last part of the book.
International Nuclear Information System (INIS)
Wang, Chong; Zhang, Jinqiu; Yang, Peixia; An, Maozhong
2013-01-01
Highlights: ► Using Safranine T as a comparison to study the mechanism of JGB in the through-hole electroplating. ► Quantum chemical calculation is employed to analysis electronic properties and orbital information of levelers in the present paper. ► Finding out the probable reactive site for the adsorption of JGB on the copper surface. ► Offering some theoretical information to design and synthesize new additives for electroplating. -- Abstract: Janus Green B (JGB) and Safranine T (ST) were used as levelers in the through-hole (TH) copper electroplating experiments. Although JGB and ST have a similar part in the structure, the results indicate that JGB is an effective leveler used for TH electroplating whereas ST is not. A uniform plating is obtained using 1 ppm JGB as a leveler. In contrast, ST could not increase the value of uniformity power (UP). Electrochemical behaviors of JGB and ST were evaluated by potentiodynamic polarization and galvanostatic measurements using rotating disk electrode (RDE). JGB could effectively affect the cathodic polarization. However, the addition of ST changed the cathodic polarization weakly. Quantum chemical calculations based on density functional theory (DFT) were used to obtain some electronic properties and orbital information. The calculations on frontier molecular orbital suggested that the electron donating ability of JGB was higher than that of ST, which gave rise to stronger adsorption of JGB on the cathodic surface and stronger inhibition of copper electrodeposition on the cathode. Furthermore, the results of frontier molecular orbital and Fukui function distributions showed that the N=N region or aminoazobenzene region of JGB was the probable reactive site for the adsorption of JGB on the copper surface
Single-particle properties from Kohn-Sham Green's functions
International Nuclear Information System (INIS)
Bhattacharyya, Anirban; Furnstahl, R.J.
2005-01-01
An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that single-particle Kohn-Sham spectra can be improved by adding sources used to construct the energy functional
Green functions of vortex operators
International Nuclear Information System (INIS)
Polchinski, J.; California Univ., Berkeley
1981-01-01
We study the euclidean Green functions of the 't Hooft vortex operator, primarly for abelian gauge theories. The operator is written in terms of elementary fields, with emphasis on a form in which it appears as the exponential of a surface integral. We explore the requirement that the Green functions depend only on the boundary of this surface. The Dirac veto problem appears in a new guise. We present a two-dimensional solvable model of a Dirac string, which suggests a new solution of the veto problem. The renormalization of the Green functions of the abelian Wilson loop and abelian vortex operator is studied with the aid of the operator product expansion. In each case, an overall multiplication of the operator makes all Green functions finite; a surprising cancellation of divergences occurs with the vortex operator. We present a brief discussion of the relation between the nature of the vacuum and the cluster properties of the Green functions of the Wilson and vortex operators, for a general gauge theory. The surface-like cluster property of the vortex operator in an abelian Higgs theory is explored in more detail. (orig.)
Semiclassical initial value approximation for Green's function.
Kay, Kenneth G
2010-06-28
A semiclassical initial value approximation is obtained for the energy-dependent Green's function. For a system with f degrees of freedom the Green's function expression has the form of a (2f-1)-dimensional integral over points on the energy surface and an integral over time along classical trajectories initiated from these points. This approximation is derived by requiring an integral ansatz for Green's function to reduce to Gutzwiller's semiclassical formula when the integrations are performed by the stationary phase method. A simpler approximation is also derived involving only an (f-1)-dimensional integral over momentum variables on a Poincare surface and an integral over time. The relationship between the present expressions and an earlier initial value approximation for energy eigenfunctions is explored. Numerical tests for two-dimensional systems indicate that good accuracy can be obtained from the initial value Green's function for calculations of autocorrelation spectra and time-independent wave functions. The relative advantages of initial value approximations for the energy-dependent Green's function and the time-dependent propagator are discussed.
Molecular transport calculations with Wannier Functions
DEFF Research Database (Denmark)
Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel
2005-01-01
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane...
Green's function approach to neutron flux discontinuities
International Nuclear Information System (INIS)
Saad, E.A.; El-Wakil, S.A.
1980-01-01
The present work is devoted to the presentation of analytical method for the calculation of elastically and inelastically slowed down neutrons in an infinite non-absorbing medium. On the basis of the central limit theory (CLT) and the integral transform technique the slowing down equation including inelastic scattering, in terms of the Green function of elastic scattering, is solved. The Green function is decomposed according to the number of collisions. Placzec discontinuity associated with elastic scattering in addition to two discontinuities due to inelastic scattering are investigated. Numerical calculations for Fe 56 show that the elastic discontinuity produces about 41.8% change in the collision density whilst the ratio of the inelastic collision density discontinuity at qsub(o)sup(+) to the Placzec discontinuity at usub(o) + 1n 1/oc gives 55.7 percent change. (author)
The green's functions of superconductivity- A review | Imo | Global ...
African Journals Online (AJOL)
We present some basic Green's functions of superconductivity, making emphasis on their geneology and analytic properties. From calculations, we note that the temperature dependence of the Green's functions for fermionic (and bosonic) systems limits and defines the extent of their applications and results. Furthermore ...
Closed forms for conformally flat Green's functions
International Nuclear Information System (INIS)
Brown, M.R.; Grove, P.G.; Ottewill, A.C.
1981-01-01
A closed form is obtained for the massless scalar Green's function on Rindler space. This is related by conformal transformation to the Green's function for a massless, conformally coupled scalar field on the open Einstein universe. A closed form is also obtained for the corresponding Green's function on the Einstein static universe. (author)
Temporal quadratic expansion nodal Green's function method
International Nuclear Information System (INIS)
Liu Cong; Jing Xingqing; Xu Xiaolin
2000-01-01
A new approach is presented to efficiently solve the three-dimensional space-time reactor dynamics equation which overcomes the disadvantages of current methods. In the Temporal Quadratic Expansion Nodal Green's Function Method (TQE/NGFM), the Quadratic Expansion Method (QEM) is used for the temporal solution with the Nodal Green's Function Method (NGFM) employed for the spatial solution. Test calculational results using TQE/NGFM show that its time step size can be 5-20 times larger than that of the Fully Implicit Method (FIM) for similar precision. Additionally, the spatial mesh size with NGFM can be nearly 20 times larger than that using the finite difference method. So, TQE/NGFM is proved to be an efficient reactor dynamics analysis method
Green's functions, states and renormalisation
International Nuclear Information System (INIS)
Brown, M.R.; Ottewill, A.C.
1982-01-01
The significance that is to be attached to different operator orderings of free quantum field theories in curved space-time is examined. It is hoped thus to elucidate the renormalization of such theories. It is argued that as in flat space, these theories should be rendered finite by normal ordering with respect to a local geometrical vacuum state. Flat space is considered first, then an analogous local, geometrical Green's function for curved space-time is defined. Examples given are the Einstein static universe, the open Einstein universe and the de Sitter universe. It is observed that normalization provides some insight into the nature of vacuum stress. (U.K.)
The Green functions in curved spacetime
International Nuclear Information System (INIS)
Buchbinder, I.L.; Kirillova, E.N.; Odinstov, S.D.
1987-01-01
The theory of a free scalar field with conformal coupling in curved spacetime with some special metrics is considered. The integral representations for the green function G-tilde in the form of integrals with Schwinger-De Witt kernel over contours in the complex plane of proper time are obtained. It is shown how the transitions from a unique Green function in Euclidean space to different Green functions in Minkowski space and vice versa can be carried out. (author)
Green's functions of solitons in heat bath
International Nuclear Information System (INIS)
Smilga, A.V.
1989-01-01
Soliton Green's functions at nonzero temperature are studied. Considering various model example it is shown that the Green's function pole position does not coincide generally speaking with free energy of a soliton. The Froelich polaron and the t'Hooft-Polyakov monopole the Green's function for which is in general a poorly defined concept as it involves an infinite imaginary part connected to the infinite total cross section of monopole scattering by electric charge are discussed. The pole position of the Green's function of the collective sphaleron excitation in the Glashow-Weinberg-Salem model does not as well coincide with the sphaleron free energy. 24 refs.; 9 figs
Directory of Open Access Journals (Sweden)
Carou A.
2006-11-01
Full Text Available Le calcul de la résistance de vague d'une carène par éléments finis concentrés sur un ouvert borné nécessite la connaissance de la fonction de Green du problème à grande distance. Cette fonction est très difficile à calculer numériquement. On justifie dans ce travail une méthode asymptotique rapide, remplaçant avantageusement l'intégration numérique. Computing wave resistance -by finite elements concentrated on a bounded open set requires the prior knowledge of the Green function of the problem at a great distance. Computing this function is numerically very difficult. A fast asymptotic method is iustified in this article, and it can be used ta advantage as a replacemenf for numerical integration.
Sourcewise represented green's function of the circular waveguide
International Nuclear Information System (INIS)
Prijmenko, S.D.; Bondarenko, L.A.
2007-01-01
Singular part of the Green's function of unbounded space is singled out in explicit form and contains all singularities, including a delta-shaped singularity. The problem of construction of Green's function for a field is solved, as a problem for diffraction of potential and rotational components electric field intensity of a point current source on the circular waveguide walls. The singling out of the electric field intensity singularity in an explicit form about a source enables to develop an effective algorithm of Green's function calculation at any distance between the source point and observation point in a circular waveguide
Green's function for anti--de Sitter space gravity
International Nuclear Information System (INIS)
Kleppe, G.
1994-01-01
We solve for the retarded Green's function for linearized gravity in a background with a negative cosmological constant, anti--de Sitter space. In this background, it is possible for a signal to reach spatial infinity in a finite time. Therefore the form of the Green's function depends on a choice of boundary condition at spatial infinity. We take as our condition that a signal which reaches infinity should be lost, not reflected back. We calculate the Green's function associated with this condition, and show that it reproduces the correct classical solution for a point mass at the origin, the anti--de Sitter--Schwarzschild solution
The Green's function method for critical heterogeneous slabs
International Nuclear Information System (INIS)
Kornreich, D.E.
1996-01-01
Recently, the Green's Function Method (GFM) has been employed to obtain benchmark-quality results for nuclear engineering and radiative transfer calculations. This was possible because of fast and accurate calculations of the Green's function and the associated Fourier and Laplace transform inversions. Calculations have been provided in one-dimensional slab geometries for both homogeneous and heterogeneous media. A heterogeneous medium is analyzed as a series of homogeneous slabs, and Placzek's lemma is used to extend each slab to infinity. This allows use of the infinite medium Green's function (the anisotropic plane source in an infinite homogeneous medium) in the solution. To this point, a drawback of the GFM has been the limitation to media with c 1; however, mathematical solutions exist which result in oscillating Green's functions. Such calculations are briefly discussing. The limitation to media with c < 1 has been relaxed so that the Green's function may also be calculated for media with c ≥ 1. Thus, materials that contain fissionable isotopes may be modeled
Green's functions potential fields on surfaces
Melnikov, Yuri A
2017-01-01
This book is comprehensive in its classical mathematical physics presentation, providing the reader with detailed instructions for obtaining Green's functions from scratch. Green's functions is an instrument easily accessible to practitioners who are engaged in design and exploitation of machines and structures in modern engineering practice. To date, there are no books available on the market that are devoted to the Green's function formalism for equations covered in this volume. The reader, with an undergraduate background in applied mathematics, can become an active user of the Green's function approach. For the first time, Green's functions are discussed for a specific class of problems dealing with potential fields induced in thin-wall structures and therefore, the reader will have first-hand access to a novel issue. This Work is accessible to researchers in applied mathematics, mechanics, and relevant disciplines such as engineering, as well as to upper level undergraduates and graduate students.
Mass corrections to Green functions in instanton vacuum model
International Nuclear Information System (INIS)
Esaibegyan, S.V.; Tamaryan, S.N.
1987-01-01
The first nonvanishing mass corrections to the effective Green functions are calculated in the model of instanton-based vacuum consisting of a superposition of instanton-antiinstanton fluctuations. The meson current correlators are calculated with account of these corrections; the mass spectrum of pseudoscalar octet as well as the value of the kaon axial constant are found. 7 refs
Floquet-Green function formalism for harmonically driven Hamiltonians
International Nuclear Information System (INIS)
Martinez, D F
2003-01-01
A method is proposed for the calculation of the Floquet-Green function of a general Hamiltonian with harmonic time dependence. We use matrix continued fractions to derive an expression for the 'dynamical effective potential' that can be used to calculate the Floquet-Green function of the system. We demonstrate the formalism for the simple case of a space-periodic (in the tight-binding approximation) Hamiltonian with a defect whose on-site energy changes harmonically with time. We study the local density of states for this system and the behaviour of the localized states as a function of the different parameters that characterize the system
Calculations of nucleon structure functions
International Nuclear Information System (INIS)
Signal, A.I.
1990-01-01
We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)
Green-Schwarz action and loop calculations for superstring
International Nuclear Information System (INIS)
Kallosh, R.; Morozov, A.
1988-01-01
The authors that Green-Schwartz explicitly 10d supersymmetric and 2d covariant approach without spin 1/2 and 3/2 fields on world sheet may appear suitable for calculations of loops in superstring theory. The way the cancellation of Polyakov anomaly is realized and the answer for 1-loop 4-point amplitudes are reproduced
Molecular calculations with B functions
International Nuclear Information System (INIS)
Steinborn, E.O.; Homeier, H.H.H.; Ema, I.; Lopez, R.; Ramirez, G.
2000-01-01
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals and the three-center nuclear attraction integrals are computed by direct procedures, using previously developed algorithms. The three- and four-center electron repulsion integrals are computed by means of Gaussian expansions of the B functions. A new procedure for obtaining these expansions is also reported. Some results on full molecular calculations are included to show the capabilities of the program and the quality of the B functions to represent the electronic functions in molecules
Scalar field Green functions on causal sets
International Nuclear Information System (INIS)
Nomaan Ahmed, S; Surya, Sumati; Dowker, Fay
2017-01-01
We examine the validity and scope of Johnston’s models for scalar field retarded Green functions on causal sets in 2 and 4 dimensions. As in the continuum, the massive Green function can be obtained from the massless one, and hence the key task in causal set theory is to first identify the massless Green function. We propose that the 2d model provides a Green function for the massive scalar field on causal sets approximated by any topologically trivial 2-dimensional spacetime. We explicitly demonstrate that this is indeed the case in a Riemann normal neighbourhood. In 4d the model can again be used to provide a Green function for the massive scalar field in a Riemann normal neighbourhood which we compare to Bunch and Parker’s continuum Green function. We find that the same prescription can also be used for de Sitter spacetime and the conformally flat patch of anti-de Sitter spacetime. Our analysis then allows us to suggest a generalisation of Johnston’s model for the Green function for a causal set approximated by 3-dimensional flat spacetime. (paper)
A hybrid method for the parallel computation of Green's functions
International Nuclear Information System (INIS)
Petersen, Dan Erik; Li Song; Stokbro, Kurt; Sorensen, Hans Henrik B.; Hansen, Per Christian; Skelboe, Stig; Darve, Eric
2009-01-01
Quantum transport models for nanodevices using the non-equilibrium Green's function method require the repeated calculation of the block tridiagonal part of the Green's and lesser Green's function matrices. This problem is related to the calculation of the inverse of a sparse matrix. Because of the large number of times this calculation needs to be performed, this is computationally very expensive even on supercomputers. The classical approach is based on recurrence formulas which cannot be efficiently parallelized. This practically prevents the solution of large problems with hundreds of thousands of atoms. We propose new recurrences for a general class of sparse matrices to calculate Green's and lesser Green's function matrices which extend formulas derived by Takahashi and others. We show that these recurrences may lead to a dramatically reduced computational cost because they only require computing a small number of entries of the inverse matrix. Then, we propose a parallelization strategy for block tridiagonal matrices which involves a combination of Schur complement calculations and cyclic reduction. It achieves good scalability even on problems of modest size.
International Nuclear Information System (INIS)
Caetano Neto, E.S.
1976-01-01
A stationary Green function is calculated for the Schroedinger Hamiltonian of the multidimensional isotropic harmonic oscillator and for physical systems, which may, somehow, have their Hamiltonian reduced to one in the form of a harmonic oscillator, for any dimension [pt
Thermodynamic Green functions in theory of superconductivity
Directory of Open Access Journals (Sweden)
N.M.Plakida
2006-01-01
Full Text Available A general theory of superconductivity is formulated within the thermodynamic Green function method for various types of pairing mediated by phonons, spin fluctuations, and strong Coulomb correlations in the Hubbard and t-J models. A rigorous Dyson equation for matrix Green functions is derived in terms of a self-energy as a many-particle Green function. By applying the noncrossing approximation for the self-energy, a closed self-consistent system of equations is obtained, similar to the conventional Eliashberg equations. A brief discussion of superconductivity mediated by kinematic interaction with an estimation of a superconducting transition temperature in the Hubbard model is given.
Green functions in Bianci-type spaces
International Nuclear Information System (INIS)
Bukhbinder, I.L.; Kirillova, E.N.
1988-01-01
The theory of free scalar field with conformal connection in distorted space - time with Bianci 1 type metrics is considered. The presentation of the Green functions G-tilde approximately in in in the form of integral from the Schwinger - De Witt kernel over the contour in the plane of complex values of eigentime is obtained. The way, in which the transfer from the Green function in space with Euclidean signature to the Green functions in space with Minkowski signature and vice versa is realized, has been shown
Green close-quote s function method with energy-independent vertex functions
International Nuclear Information System (INIS)
Tsay Tzeng, S.Y.; Kuo, T.T.; Tzeng, Y.; Geyer, H.B.; Navratil, P.
1996-01-01
In conventional Green close-quote s function methods the vertex function Γ is generally energy dependent. However, a model-space Green close-quote s function method where the vertex function is manifestly energy independent can be formulated using energy-independent effective interaction theories based on folded diagrams and/or similarity transformations. This is discussed in general and then illustrated for a 1p1h model-space Green close-quote s function applied to a solvable Lipkin many-fermion model. The poles of the conventional Green close-quote s function are obtained by solving a self-consistent Dyson equation and model space calculations may lead to unphysical poles. For the energy-independent model-space Green close-quote s function only the physical poles of the model problem are reproduced and are in satisfactory agreement with the exact excitation energies. copyright 1996 The American Physical Society
THE GREEN'S FUNCTIONS OF SUPERCONDUCTIVITY- A REVIEW
African Journals Online (AJOL)
users
2013-02-21
Feb 21, 2013 ... We present some basic Green's functions of superconductivity, ... show that the Gorkov interaction under a certain condition sustains .... We may then apply Wick's theorem(Lifshitz and Pitayevsky,1980) to the eqn(18) to have.
Multiconfigurational Green's function approaches in quantum chemistry
International Nuclear Information System (INIS)
Yeager, D.L.
1984-01-01
The author discusses multiconfigurational Green's function techniques and generalizations. In particular he is interested in developing and applying these techniques for isolated atoms and small molecules. Furthermore, he develops formalisms that are fairly clear, accurate, and capable of being applied to open-shell and highly-correlated systems as well as to closed-shell systems with little electronic correlation. The two kinds of Green's functions that this article discusses are the single-particle Green's function and the retarded two-time Green's function in the energy representation. The poles of the former give the ionization potentials and electron affinities while the poles of the latter give the excitation energies. The multiconfigurational approximations are known as the multiconfigurational electron propagator (MCEP) and the multiconfigurational time-dependent Hartree-Fock (MCTDHF) (also known as the multiconfigurational random phase approximation (MCRPA) or the multiconfigurational linear response), respectively. 44 references
Axioms for Euclidean Green's functions. Pt. 2
International Nuclear Information System (INIS)
Osterwalder, K.; Schrader, R.
1975-01-01
We give new (necessary and) sufficient conditions for Euclidean Green's functions to have analytic continuations to a relativistic field theory. These results extend and correct a previous paper. (orig.) [de
Worldline Green functions for multiloop diagrams
International Nuclear Information System (INIS)
Schmidt, M.G.; Heidelberg Univ.; Schubert, C.
1994-03-01
We propose a multiloop generalization of the Bern-Kosower formalism, based on Strassler's approach of evaluating worldline path integrals by worldline Green functions. Those Green functions are explicitly constructed for the basic two-loop graph, and for a loop with an arbitrary number of propagator insertions. For scalar and abelian gauge theories, the resulting integral representations allow to combine whole classes of Feynman diagrams into compact expressions. (orig.)
A Green function of neutron transport equation
International Nuclear Information System (INIS)
Simovic, R.
1993-01-01
In this paper the angularly dependent Green function of the neutron transport equation is derived analytically and approximately. By applying the analytical FDPN approximation up to eighth order, numerical values of the Green functions are obtained with the accuracy of six significant figures in the whole range of parameter c, angle cosine μ and distances x up to the ten optical lengths from the neutron source. (author)
Binary operators and their Green's functions
International Nuclear Information System (INIS)
Sheff, J.R.
1982-01-01
Three topics are considered. First, the Langevin approach to neutron noise is used as a basis and guide to develop solutions and solution techniques for the ChapmanKolmogorov forward equation approach to neutron noise. The approach followed throughout this first part is that of solution by means of Green's functions. A particular form for the binary operator Green's function was picked on the basis of the Langevin method. Second, the basic solution technique using the particular Green's function form mentioned above is proven to be a correct and a general result. It is proven that the binary operator is always separable and that the Green's function could be written as the product of two single operator Green's functions. This is a new result. Third and finally, the forward equation approach of Chapman-Kolmogorov is generalized to include time allowing differential equations for second and higher order correlation functions to be developed directly. The principal result of the last section, the differential equation for correlation function of the neutron density, is new. Its derivation is really outside of or broader than the scope indicated by the title of the paper
Green-function description of dense polymeric systems
Schoot, van der P.P.A.M.
2000-01-01
A self-consistent Green-function description of concentrated polymer solutions and dense polymeric melts is presented. The method, which applies to both uniform and nonuniform systems, is used in this work to calculate the static structure factor of a homogeneous fluid of Gaussian model chains.
Green's functions in quantum physics. 3. ed.
International Nuclear Information System (INIS)
Economou, E.N.
2006-01-01
The new edition of a standard reference will be of interest to advanced students wishing to become familiar with the method of Green's functions for obtaining simple and general solutions to basic problems in quantum physics. The main part is devoted to the simplest kind of Green's functions, namely the solutions of linear differential equations with a -function source. It is shown that these familiar Green's functions are a powerful tool for obtaining relatively simple and general solutions of basic problems such as scattering and bound level information. The bound-level treatment gives a clear physical understanding of ''difficult'' questions such as superconductivity, the Kondo effect, and, to a lesser degree, disorder-induced localization. The more advanced subject of many-body Green's functions is presented in the last part of the book. This third edition is 50% longer than the previous and offers end-of-chapter problems and solutions (40% are solved) and additional appendices to help it is to serve as an effective self-tutorial and self-sufficient reference. Throughout, it demonstrates the powerful and unifying formalism of Green's functions across many applications, including transport properties, carbon nanotubes, and photonics and photonic crystals. (orig.)
Functional equations and Green's functions for augmented scalar fields
International Nuclear Information System (INIS)
Klauder, J.R.
1977-01-01
Certain noncanonical self-coupled scalar quantum field theories, previously formulated by means of functional integration, are herein recast into the form of functional differential equations for the Green's functional. From these expressions the set of coupled equations relating the Green's functions is obtained. The new equations are compared with those of the conventional formulation, and are proposed as alternatives, especially for nonrenormalizable models when the conventional equations fail
Green's tensor calculations of plasmon resonances of single holes and hole pairs in thin gold films
International Nuclear Information System (INIS)
Alegret, Joan; Kaell, Mikael; Johansson, Peter
2008-01-01
We present numerical calculations of the plasmon properties of single-hole and hole-pair structures in optically thin gold films obtained with the Green's tensor formalism for stratified media. The method can be used to obtain the optical properties of a given hole system, without problems associated with the truncation of the infinite metal film. The calculations are compared with previously published experimental data and an excellent agreement is found. In particular, the calculations are shown to reproduce the evolution of the hole plasmon resonance spectrum as a function of hole diameter, film thickness and hole separation.
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.
A hybrid method for the parallel computation of Green's functions
DEFF Research Database (Denmark)
Petersen, Dan Erik; Li, Song; Stokbro, Kurt
2009-01-01
of the large number of times this calculation needs to be performed, this is computationally very expensive even on supercomputers. The classical approach is based on recurrence formulas which cannot be efficiently parallelized. This practically prevents the solution of large problems with hundreds...... of thousands of atoms. We propose new recurrences for a general class of sparse matrices to calculate Green's and lesser Green's function matrices which extend formulas derived by Takahashi and others. We show that these recurrences may lead to a dramatically reduced computational cost because they only...... require computing a small number of entries of the inverse matrix. Then. we propose a parallelization strategy for block tridiagonal matrices which involves a combination of Schur complement calculations and cyclic reduction. It achieves good scalability even on problems of modest size....
Green function formalism for nonlinear acoustic waves in layered media
International Nuclear Information System (INIS)
Lobo, A.; Tsoy, E.; De Sterke, C.M.
2000-01-01
Full text: The applications of acoustic waves in identifying defects in adhesive bonds between metallic plates have received little attention at high intensities where the media respond nonlinearly. However, the effects of reduced bond strength are more distinct in the nonlinear response of the structure. Here we assume a weak nonlinearity acting as a small perturbation, thereby reducing the problem to a linear one. This enables us to develop a specialized Green function formalism for calculating acoustic fields in layered media
Proof of the relativistic covariance of the fermion Green function in QED
International Nuclear Information System (INIS)
Nguyen Suan Han.
1995-02-01
This paper is devoted to the calculation of the fermion Green function in QED in the framework of the Minimal Quantization Method, based on an explicit solution of the constraint equations and the gauge-invariance principle. The relativistic invariant expression for the fermion Green function which has the right analytical properties is obtained. (author). 24 refs
Gluon Green functions free of quantum fluctuations
Directory of Open Access Journals (Sweden)
A. Athenodorou
2016-09-01
Full Text Available This letter reports on how the Wilson flow technique can efficaciously kill the short-distance quantum fluctuations of 2- and 3-gluon Green functions, remove the ΛQCD scale and destroy the transition from the confining non-perturbative to the asymptotically-free perturbative sector. After the Wilson flow, the behavior of the Green functions with momenta can be described in terms of the quasi-classical instanton background. The same behavior also occurs, before the Wilson flow, at low-momenta. This last result permits applications as, for instance, the detection of instanton phenomenological properties or a determination of the lattice spacing only from the gauge sector of the theory.
Discrete state perturbation theory via Green's functions
International Nuclear Information System (INIS)
Rubinson, W.
1975-01-01
The exposition of stationary-state perturbation theory via the Green's function method in Goldberger and Watson's Collision Theory is reworked in a way that makes explicit its mathematical basis. It is stressed that the theory consists of the construction of, and manipulations on, a mathematical identity. The perturbation series fall out of the identity almost immediately. The logical status of the method is commented on
Quantum thermodynamics: a nonequilibrium Green's function approach.
Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael
2015-02-27
We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.
Electrical tensor Green functions for cylindrical waveguides
International Nuclear Information System (INIS)
Prijmenko, S.D.; Papkovich, V.G.; Khizhnyak, N.A.
1988-01-01
Formation of electrical tensor Green functions for cylindrical waveguides is considered. Behaviour of these functions in the source region is studied. Cases of electrical tensor Green functions for vector potential G E (r-vector, r'-vector) and electric field G e (r-vector, r'-vector) are analysed. When forming G E (r-vector, r'-vector), its dependence on lateral coordinates is taken into account by means of two-dimensional fundamental vector Hansen functions, several methods are used to take into account the dependence on transverse coordinate. When forming G e (r-vector, r'-vector) we use the fact that G E (r-vector, r'-vector) and G e (r-vector, r'-vector) are the generalized functions. It is shown that G e (r-vector, r'-vector) behaviour in the source region is defined by a singular term, which properties are described by the delta-function. Two variants of solving the problem of defining singular and regular sides of tensor function G E (r-vector, r'-vector) are presented. 23 refs
Calculation of the resonance cross section functions
International Nuclear Information System (INIS)
Slipicevic, K.F.
1967-11-01
This paper includes the procedure for calculating the Doppler broadened line shape functions ψ and χ which are needed for calculation of resonance cross section functions. The obtained values are given in tables
Calculation of the resonance cross section functions
Energy Technology Data Exchange (ETDEWEB)
Slipicevic, K F [Institute of nuclear sciences Boris Kidric, Vinca, Beograd (Yugoslavia)
1967-11-15
This paper includes the procedure for calculating the Doppler broadened line shape functions {psi} and {chi} which are needed for calculation of resonance cross section functions. The obtained values are given in tables.
Discontinuities of Green functions in field theory at finite temperature and density
International Nuclear Information System (INIS)
Kobes, R.L.; Semenoff, G.W.
1985-01-01
We derive systematic rules for calculating the imaginary parts of Minkowski space Green functions in quantum field theory at finite temperature and density. Self-energy corrections are used as an example of the application of these rules. (orig.)
The statistical error of Green's function Monte Carlo
International Nuclear Information System (INIS)
Ceperley, D.M.
1986-01-01
The statistical error in the ground state energy as calculated by Green's Function Monte Carlo (GFMC) is analyzed and a simple approximate formula is derived which relates the error to the number of steps of the random walk, the variational energy of the trial function, and the time step of the random walk. Using this formula it is argued that as the thermodynamic limit is approached with N identical molecules, the computer time needed to reach a given error per molecule increases as N/sup n/ where 0.5 < b < 1.5 and as the nuclear charge Z of a system is increased the computer time necessary to reach a given error grows as Z/sup 5.5/. Thus GFMC simulations will be most useful for calculating the properties of low Z elements. The implications for choosing the optimal trial function from a series of trial functions is also discussed
Multiquark masses and wave functions through modified Green's function Monte Carlo method
International Nuclear Information System (INIS)
Kerbikov, B.O.; Polikarpov, M.I.; Shevchenko, L.V.
1987-01-01
The Modified Green's function Monte Carlo method (MGFMC) is used to calculate the masses and ground-state wave functions of multiquark systems in the potential model. The previously developed MGFMC is generalized in order to treat systems containing quarks with inequal masses. The obtained results are presented with the Cornell potential for the masses and the wave functions of light and heavy flavoured baryons and multiquark states (N=6, 9, 12) made of light quarks
The calculation of viscosity of liquid n-decane and n-hexadecane by the Green-Kubo method
Cui, S. T.; Cummings, P. T.; Cochran, H. D.
This short commentary presents the result of long molecular dynamics simulation calculations of the shear viscosity of liquid n-decane and n-hexadecane using the Green-Kubo integration method. The relaxation time of the stress-stress correlation function is compared with those of rotation and diffusion. The rotational and diffusional relaxation times, which are easy to calculate, provide useful guides for the required simulation time in viscosity calculations. Also, the computational time required for viscosity calculations of these systems by the Green-Kubo method is compared with the time required for previous non-equilibrium molecular dynamics calculations of the same systems. The method of choice for a particular calculation is determined largely by the properties of interest, since the efficiencies of the two methods are comparable for calculation of the zero strain rate viscosity.
EVALUATING METRICS FOR GREEN CHEMISTRIES: INFORMATION AND CALCULATION NEEDS
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...
Dirac Coulomb Green's function and its application to relativistic Rayleigh scattering
International Nuclear Information System (INIS)
Wong, M.K.F.; Yeh, E.H.Y.
1985-01-01
The Dirac Coulomb Green's function is obtained in both coordinate and momentum space. The Green's function in coordinate space is obtained by the eigenfunction expansion method in terms of the wave functions obtained by Wong and Yeh. The result is simpler than those obtained previously by other authors, in that the radial part for each component contains one term only instead of four terms. Our Green's function reduces to the Schroedinger Green's function upon some simple conditions, chiefly by neglecting the spin and replacing lambda by l. The Green's function in momentum space is obtained as the Fourier transform of the coordinate space Green's function, and is expressed in terms of basically three types of functions: (1) F/sub A/ (α; β 1 β 2 β 3 ; γ 1 γ 2 γ 3 ; z 1 z 2 z 3 ), (2) the hypergeometric function, and (3) spherical harmonics. The matrix element for Rayleigh scattering, or elastic Compton scattering, from relativistically bound electrons is then obtained in analytically closed form. The matrix element is written basically in terms of the coordinate space Dirac Coulomb Green's function. The technique used in the evaluation of the matrix element is based on the calculation of the momentum space Dirac Coulomb Green's function. Finally the relativistic result is compared with the nonrelativistic result
Relativistic dynamics, Green function and pseudodifferential operators
Energy Technology Data Exchange (ETDEWEB)
Cirilo-Lombardo, Diego Julio [National Institute of Plasma Physics (INFIP), Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires 1428 (Argentina); Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation)
2016-06-15
The central role played by pseudodifferential operators in relativistic dynamics is known very well. In this work, operators like the Schrodinger one (e.g., square root) are treated from the point of view of the non-local pseudodifferential Green functions. Starting from the explicit construction of the Green (semigroup) theoretical kernel, a theorem linking the integrability conditions and their dependence on the spacetime dimensions is given. Relativistic wave equations with arbitrary spin and the causality problem are discussed with the algebraic interpretation of the radical operator and their relation with coherent and squeezed states. Also we perform by means of pure theoretical procedures (based in physical concepts and symmetry) the relativistic position operator which satisfies the conditions of integrability: it is a non-local, Lorentz invariant and does not have the same problems as the “local”position operator proposed by Newton and Wigner. Physical examples, as zitterbewegung and rogue waves, are presented and deeply analyzed in this theoretical framework.
Green's functions in quantum chemistry - I. The Σ perturbation method
International Nuclear Information System (INIS)
Sebastian, K.L.
1978-01-01
As an improvement over the Hartree-Fock approximation, a Green's Function method - the Σ perturbation method - is investigated for molecular calculations. The method is applied to the hydrogen molecule and to the π-electron system of ethylene under PPP approximation. It is found that when the algebraic approximation is used, the energy obtained is better than that of the HF approach, but is not as good as that of the configuration-interaction method. The main advantage of this procedure is that it is devoid of the most serious defect of HF method, viz. incorrect dissociation limits. (K.B.)
Improved quasi-static nodal green's function method
International Nuclear Information System (INIS)
Li Junli; Jing Xingqing; Hu Dapu
1997-01-01
Improved Quasi-Static Green's Function Method (IQS/NGFM) is presented, as an new kinetic method. To solve the three-dimensional transient problem, improved Quasi-Static Method is adopted to deal with the temporal problem, which will increase the time step as long as possible so as to decrease the number of times of space calculation. The time step of IQS/NGFM can be increased to 5∼10 times longer than that of Full Implicit Differential Method. In spatial calculation, the NGFM is used to get the distribution of shape function, and it's spatial mesh can be nearly 20 times larger than that of Definite Differential Method. So the IQS/NGFM is considered as an efficient kinetic method
Functional-derivative study of the Hubbard model. III. Fully renormalized Green's function
International Nuclear Information System (INIS)
Arai, T.; Cohen, M.H.
1980-01-01
The functional-derivative method of calculating the Green's function developed earlier for the Hubbard model is generalized and used to obtain a fully renormalized solution. Higher-order functional derivatives operating on the basic Green's functions, G and GAMMA, are all evaluated explicitly, thus making the solution applicable to the narrow-band region as well as the wide-band region. Correction terms Phi generated from functional derivatives of equal-time Green's functions of the type delta/sup n/ /deltaepsilon/sup n/, etc., with n > or = 2. It is found that the Phi's are, in fact, renormalization factors involved in the self-energy Σ and that the structure of the Phi's resembles that of Σ and contains the same renormalization factors Phi. The renormalization factors Phi are shown to satisfy a set of equations and can be evaluated self-consistently. In the presence of the Phi's, all difficulties found in the previous results (papers I and II) are removed, and the energy spectrum ω can now be evaluated for all occupations n. The Schwinger relation is the only basic relation used in generating this fully self-consistent Green's function, and the Baym-Kadanoff continuity condition is automatically satisfied
Green functions of graphene: An analytic approach
Energy Technology Data Exchange (ETDEWEB)
Lawlor, James A., E-mail: jalawlor@tcd.ie [School of Physics, Trinity College Dublin, Dublin 2 (Ireland); Ferreira, Mauro S. [School of Physics, Trinity College Dublin, Dublin 2 (Ireland); CRANN, Trinity College Dublin, Dublin 2 (Ireland)
2015-04-15
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is shown how the resulting GFs can be simplified from a double to a single integral form to aid computation, and that when considering off-diagonal GFs in the high symmetry directions of the lattice this single integral can be approximated very accurately by an algebraic expression. By comparing our results to the conventional first nearest neighbour model commonly found in the literature, it is apparent that the extended model leads to a sizeable change in the electronic structure away from the linear regime. As such, this article serves as a blueprint for researchers who wish to examine quantities where these considerations are important.
Fermionic green function and functional determinant in QCD2
International Nuclear Information System (INIS)
Nielsen, N.K.; Rothe, K.D.; Schroer, B.
1979-01-01
We obtain a closed representation for the QCD 2 fermion determinant, euclidean Green functions and induced current in generic external fields. In the absence of zero modes the results are representable as sums over tree diagrams which as we show, can also be obtained from the original Feynman perturbation series via resummation and integration over loop variables. We also investigate the modifications due to the presence of zero modes. (orig.)
Green's function matching method for adjoining regions having different masses
International Nuclear Information System (INIS)
Morgenstern Horing, Norman J
2006-01-01
We present a primer on the method of Green's function matching for the determination of the global Schroedinger Green's function for all space subject to joining conditions at an interface between two (or more) separate parts of the region having different masses. The object of this technique is to determine the full space Schroedinger Green's function in terms of the individual Green's functions of the constituent parts taken as if they were themselves extended to all space. This analytical method has had successful applications in the theory of surface states, and remains of interest for nanostructures
Many-Body Green Function of Degenerate Systems
International Nuclear Information System (INIS)
Brouder, Christian; Panati, Gianluca; Stoltz, Gabriel
2009-01-01
A rigorous nonperturbative adiabatic approximation of the evolution operator in the many-body physics of degenerate systems is derived. This approximation is used to solve the long-standing problem of the choice of the initial states of H 0 leading to eigenstates of H 0 +V for degenerate systems. These initial states are eigenstates of P 0 VP 0 , where P 0 is the projection onto a degenerate eigenspace of H 0 . This result is used to give the proper definition of the Green function, the statistical Green function and the nonequilibrium Green function of degenerate systems. The convergence of these Green functions is established.
Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport
Kershaw, Vincent F.; Kosov, Daniel S.
2017-12-01
We develop nonequilibrium Green's function-based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast time scales in the equations of motion for Green's functions by means of the Wigner representation. Time derivatives with respect to central time serve as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce a series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives), which depend not solely on the instantaneous molecular geometry but likewise on nuclear velocities and accelerations. An extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.
Exact solutions for fermionic Green's functions in the Bloch-Nordsieck approximation of QED
International Nuclear Information System (INIS)
Kernemann, A.; Stefanis, N.G.
1989-01-01
A set of new closed-form solutions for fermionic Green's functions in the Bloch-Nordsieck approximation of QED is presented. A manifestly covariant phase-space path-integral method is applied for calculating the n-fermion Green's function in a classical external field. In the case of one and two fermions, explicit expressions for the full Green's functions are analytically obtained, with renormalization carried out in the modified minimal subtraction scheme. The renormalization constants and the corresponding anomalous dimensions are determined. The mass-shell behavior of the two-fermion Green's function is investigated in detail. No assumptions are made concerning the structure of asymptotic states and no IR cutoff is used in the calculations
Green functions for an electron in an external electromagnetic field
International Nuclear Information System (INIS)
Khokhlov, I.A.
1982-01-01
New representations permitting to considerably simplify their calculation have been obtained for the Green functions of electron. These representations are based on an idea, used in the quantum electrodynamics formulation in variables of a zero plane, of writing down the Dirac field operator psi through its part psisub((-)). It is shown that T product of psi and psi + operators can be expressed through T product of their parts psisub((-)) and psisub((-))sup(+). At that, if the anticommutator of the operators psisub((-)) and psisub((-))sup(+) satisfies the initial condition, the operations of the chronological ordering of the operator product psi(-) and psisub((-))sup(+) with respect to variable x 0 and variable u 0 playing a part of time in the formulation of the zero plane (Pu 0 product) coincide. In correspondence with this fact all the Green functions of electron can be expressed depending on the convenience of concrete calculations through vacuum averages of either from T product or from Pu 0 product of psisub((-)) and psisub((-))sup(+) operators only [ru
Computing the real-time Green's Functions of large Hamiltonian matrices
Iitaka, Toshiaki
1998-01-01
A numerical method is developed for calculating the real time Green's functions of very large sparse Hamiltonian matrices, which exploits the numerical solution of the inhomogeneous time-dependent Schroedinger equation. The method has a clear-cut structure reflecting the most naive definition of the Green's functions, and is very suitable to parallel and vector supercomputers. The effectiveness of the method is illustrated by applying it to simple lattice models. An application of this method...
Thermal properties of Green's functions in Rindler, de Sitter, and Schwarzschild spaces
International Nuclear Information System (INIS)
Dowker, J.S.
1978-01-01
The conventional massless scalar Green's functions in the Minkowski, de Sitter, and two-dimensional Schwarzschild spaces are reinterpreted as finite-temperature Green's functions and the corresponding averages of the stress-energy operator are calculated. The renormalization adopted consists of subtracting the zero-temperature quantities. In all cases the averages give the stress tensor of a purely Planck-type perfect gas
The one-loop Green's functions of dimensionally reduced gauge theories
International Nuclear Information System (INIS)
Ketov, S.V.; Prager, Y.S.
1988-01-01
The dimensional regularization technique as well as that by dimensional reduction is applied to the calculation of the regularized one-loop Green's functions in dsub(o)-dimensional Yang-Mills theory with real massless scalars and spinors in arbitrary (real) representations of a gauge group G. As a particular example, the super-symmetrically regularized one-loop Green's functions of the N=4 supersymmetric Yang-Mills model are derived. (author). 17 refs
Study of Ion Acoustic Wave Damping through Green's Functions
DEFF Research Database (Denmark)
Hsuan, H.C.S.; Jensen, Vagn Orla
1973-01-01
Green's function analyses of ion acoustic waves in streaming plasmas show that, in general, the waves damp algebraically rather than exponentially with distance from exciter.......Green's function analyses of ion acoustic waves in streaming plasmas show that, in general, the waves damp algebraically rather than exponentially with distance from exciter....
Green's functions for a scalar fields in a class of Robertson-Walker space-times
International Nuclear Information System (INIS)
Mankin, Romi; Ainsaar, Ain
1997-01-01
The retarded and advanced Green's functions for a massless non conformally-coupled scalar field in a class of Robertson-Walker space-times are calculated analytically. The results are applied to the calculation of the Hadamard fundamental solutions in some special cases. (author)
``Green's function'' approach & low-mode asymmetries
Masse, Laurent; Clark, Dan; Salmonson, Jay; MacLaren, Steve; Ma, Tammy; Khan, Shahab; Pino, Jesse; Ralph, Jo; Czajka, C.; Tipton, Robert; Landen, Otto; Kyrala, Georges; 2 Team; 1 Team
2017-10-01
Long wavelength, low mode asymmetries are believed to play a leading role in limiting the performance of current ICF implosions on NIF. These long wavelength modes are initiated and driven by asymmetries in the x-ray flux from the hohlraum; however, the underlying hydrodynamics of the implosion also act to amplify these asymmetries. The work presented here aim to deepen our understanding of the interplay of the drive asymmetries and the underlying implosion hydrodynamics in determining the final imploded configuration. This is accomplished through a synthesis of numerical modeling, analytic theory, and experimental data. In detail, we use a Green's function approach to connect the drive asymmetry seen by the capsule to the measured inflight and hot spot symmetries. The approach has been validated against a suite of numerical simulations. Ultimately, we hope this work will identify additional measurements to further constrain the asymmetries and increase hohlraum illumination design flexibility on the NIF. The technique and derivation of associated error bars will be presented. LLC, (LLNS) Contract No. DE-AC52-07NA27344.
Electromagnetic fields and Green functions in elliptical vacuum chambers
AUTHOR|(CDS)2084216; Biancacci, Nicolo; Migliorati, Mauro; Palumbo, Luigi; Vaccaro, Vittorio; CERN. Geneva. ATS Department
2017-01-01
In this paper, we discuss the electromagnetic interaction between a point charge travelling inside a waveguide of elliptical cross section, and the waveguide itself. By using a convenient expansion of the Mathieu functions, useful in particular for treating a variety of problems in applied mathematics and physics with elliptic geometry, we first obtain the longitudinal electromagnetic field of a point charge (Green function) in free space in terms of elliptical coordinates. This expression allows, then, to calculate the scattered field due to the boundary conditions in our geometry. By summing the contribution of the direct or primary field and the indirect field scattered by the boundary, after a careful choice of some expansion expressions, we derive a novel formula of the longitudinal electric field, in any transverse position of the elliptical cross section, generated by the charge moving along the longitudinal axis of the waveguide. The obtained expression is represented in a closed form, it can be diffe...
Correlations in Many-Body systems from two-time Greens functions
International Nuclear Information System (INIS)
Morawetz, K.; Kohler, H.S.
2000-01-01
The Kadanoff-Baym (KB) equations are solved numerically for infinite nuclear matter. In particular we calculate correlation energies and correlation times. Approximating the Green's functions in the KB collision kernel by the free Green's functions the Levinson equation is obtained. This approximation is valid for weak interactions and/or low densities. It relates to the extended quasi-particle approximation for the spectral function. The Levinson correlation energy reduces for large times to a second order Born approximation for the energy. Comparing the Levinson, Born and KB calculations allows for an estimate of higher order spectral corrections to the correlations. (authors)
Dual number algebra method for Green's function derivatives in 3D magneto-electro-elasticity
Dziatkiewicz, Grzegorz
2018-01-01
The Green functions are the basic elements of the boundary element method. To obtain the boundary integral formulation the Green function and its derivative should be known for the considered differential operator. Today the interesting group of materials are electronic composites. The special case of the electronic composite is the magnetoelectroelastic continuum. The mentioned continuum is a model of the piezoelectric-piezomagnetic composites. The anisotropy of their physical properties makes the problem of Green's function determination very difficult. For that reason Green's functions for the magnetoelectroelastic continuum are not known in the closed form and numerical methods should be applied to determine such Green's functions. These means that the problem of the accurate and simply determination of Green's function derivatives is even harder. Therefore in the present work the dual number algebra method is applied to calculate numerically the derivatives of 3D Green's functions for the magnetoelectroelastic materials. The introduced method is independent on the step size and it can be treated as a special case of the automatic differentiation method. Therefore, the dual number algebra method can be applied as a tool for checking the accuracy of the well-known finite difference schemes.
Accurate green water loads calculation using naval hydro pack
Jasak, H.; Gatin, I.; Vukčević, V.
2017-12-01
An extensive verification and validation of Finite Volume based CFD software Naval Hydro based on foam-extend is presented in this paper for green water loads. Two-phase numerical model with advanced methods for treating the free surface is employed. Pressure loads on horizontal deck of Floating Production Storage and Offloading vessel (FPSO) model are compared to experimental results from [1] for three incident regular waves. Pressure peaks and integrals of pressure in time are measured on ten different locations on deck for each case. Pressure peaks and integrals are evaluated as average values among the measured incident wave periods, where periodic uncertainty is assessed for both numerical and experimental results. Spatial and temporal discretization refinement study is performed providing numerical discretization uncertainties.
Functionalized dicationic ionic liquids: Green and efficient ...
Indian Academy of Sciences (India)
have the advantages of liquid and solid phase together.11. Task-specific ionic liquids ... more attention as alternative reaction media in green chemistry than conventional ..... The reaction mixture was divided into two. Figure 3. Reusability of ...
Green's functions on spheres and on closed Robertson--Walker spacetimes
International Nuclear Information System (INIS)
Hahne, G.E.
1975-01-01
The objective of this investigation was to carry the theory and calculations of certain Green functions as far as seemed possible toward applications, in particular toward the calculation of the rate of spontaneous creation of scalar particles by strong gravitational fields. The latter calculation has not yet been carried out in full on account of its apparent mathematical intractability. As an introduction to Green functions concern is with the Green function for the Laplacian operator Δ (or NABLA 2 ) and the Helmholtz operator DELTA + omega 2 on n-spheres, with a few examples worked out. Subsequently, Green's functions for massless particles on Einstein spacetimes of two (S 1 x T) and four (S 3 x T) dimensions are obtained. By a fortuitous circumstance the conformally invariant equation in the case of the 4-dimensional Einstein space could be worked out in detail. The conformally invariant case predicts no spontaneous creation of particles, however. In the final calculation a special kind of Green function associated with the Klein-Gordon equation was related to the particle creation amplitude for an Einstein universe. (Diss. Abstr. Int., B)
Paraxial Green's functions in synchrotron radiation theory
International Nuclear Information System (INIS)
Geloni, G.; Saldin, E.; Scheidmiller, E.; Yurkov, M.
2005-02-01
This work contains a systematic treatment of single particle synchrotron radiation and some application to realistic beams with given cross section area, divergence and energy spread. Standard theory relies on several approximations whose applicability limits and accuracy are often forgotten. We begin remarking that on the one hand, a paraxial approximation can always be applied without loss of generality and with ultra relativistic accuracy. On the other hand, dominance of the acceleration field over the velocity part in the Lienard-Wiechert expressions is not always guaranteed and constitutes a separate assumption, whose applicability is discussed. Treating synchrotron radiation in paraxial approximation we derive the equation for the slow varying envelope function of the Fourier components of the electric field vector. Calculations of Synchrotron Radiation properties performed by others showed that the phase of the Fourier components of the electric field vector differs from the phase of a virtual point source. In this paper we present a systematic, analytical description of this phase shift, calculating amplitude and phase of electric field from bending magnets, short magnets, two bending magnet system separated by a straight section (edge radiation) and undulator devices. We pay particular attention to region of applicability and accuracy of approximations used. Finally, taking advantage of results of analytical calculation presented in reduced form we analyze various features of radiation from a complex insertion device (set of two undulators with a focusing triplet in between) accounting for the influence of energy spread and electron beam emittance. (orig.)
The non-equilibrium Green's function method for nanoscale device simulation
Pourfath, Mahdi
2014-01-01
For modeling the transport of carriers in nanoscale devices, a Green-function formalism is the most accurate approach. Due to the complexity of the formalism, one should have a deep understanding of the underlying principles and use smart approximations and numerical methods for solving the kinetic equations at a reasonable computational time. In this book the required concepts from quantum and statistical mechanics and numerical methods for calculating Green functions are presented. The Green function is studied in detail for systems both under equilibrium and under nonequilibrium conditions. Because the formalism enables rigorous modeling of different scattering mechanisms in terms of self-energies, but an exact evaluation of self-energies for realistic systems is not possible, their approximation and inclusion in the quantum kinetic equations of the Green functions are elaborated. All the elements of the kinetic equations, which are the device Hamiltonian, contact self-energies, and scattering self-energie...
Green's function approach to the anisotropic Kondo-necklace lattice
International Nuclear Information System (INIS)
Rezania, H.; Langari, A.; Thalmeier, P.
2007-01-01
Full text: We have studied the effect of anisotropy on the quantum phase transition of the 2D anisotropic Kondo necklace lattice [1] within a Green's function approach [2]. In the disordered phase the ground state is the product of all singlet bonds between itinerant and localized spins. It is separated by a finite energy gap from the triplet excited states. The quantum phase transition to the antiferromagnetically ordered phase takes place where the gap vanishes. In this approach we use the bond operator formalism introduced in Ref.[3] where each bond is represented by the singlet and triplet operators. The Kondo necklace Hamiltonian in the bond operator representation is composed of the kinetic energy and pairing part (H2), the two particle interaction (H4) of the boson gas and a term which includes three boson operators (H3). In order to ensure that the physical states are either singlets or triplets we impose the hard-core condition by introducing an infinite on-site repulsion between triplet bosons (H U ). The scattering vertex in the ladder approximation satisfies the Bethe-Salpeter equation [4]. By calculating the scattering vertex function we obtain the self energy contribution of the Hamiltonian H U . We have added the second order contribution of the self energy of H3 to the self energy of H U . It should be noted that the non conservation of triplet boson numbers requires the inclusion of the anomalous Green's functions. We treat H 4 in mean-field theory, by splitting the quartic operator into all possible pairs. Finally we obtain the renormalization of coefficients in the H 2 Hamiltonian and calculate the energy gap. Indeed at the critical point a condensation of triplet bosons occurs. We have numerically found the critical point of this model and compared our results with the corresponding mean field values [5]. Moreover, the critical exponent of the energy gap can be obtained more accurately than the mean field results. (authors)
An integral transform of Green's function, off-shell Jost solution and T ...
Indian Academy of Sciences (India)
integral transform of the Green's function for motion in Coulomb–Yamaguchi potential is derived via the r-space ... use in the calculation of the corresponding off-shell quantities without the explicit use of two-potential theorem and ..... (x), spherical Bessel function and gli(βli,r)s, the form factors of the sep- arable potential the ...
The method of images and Green's function for spherical domains
International Nuclear Information System (INIS)
Gutkin, Eugene; Newton, Paul K
2004-01-01
Motivated by problems in electrostatics and vortex dynamics, we develop two general methods for constructing Green's function for simply connected domains on the surface of the unit sphere. We prove a Riemann mapping theorem showing that such domains can be conformally mapped to the upper hemisphere. We then categorize all domains on the sphere for which Green's function can be constructed by an extension of the classical method of images. We illustrate our methods by several examples, such as the upper hemisphere, geodesic triangles, and latitudinal rectangles. We describe the point vortex motion in these domains, which is governed by a Hamiltonian determined by the Dirichlet Green's function
Boundary conditions for quasiclassical Green's function for superfluid Fermi systems
International Nuclear Information System (INIS)
Nagai, K.; Hara, J.
1988-01-01
The authors show that the quasiclassical Green's Function for Fermi liquids can be constructed from the solutions of the Bogoliubov-de Gennes equation within the Andreev approximation and derive self-consistent relations to be satisfied by the quasiclassical Green's function at the surfaces. The so-called normalization condition for the quasiclassical Green's function is obtained from this self-consistent relation. They consider a specularly reflecting wall, a randomly rippled wall, and a proximity boundary as model surfaces. Their boundary condition for the randomly rippled wall is different from that derived by Buchholtz and Rainer and Buchholtz
Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions.
Dos Santos, Alexandre P; Girotto, Matheus; Levin, Yan
2017-11-14
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of the Poisson equation using periodic Green functions. It is shown that the electrostatic energy arising from the surface polarization can be decoupled from the energy due to the direct Coulomb interaction between the ions. This allows us to combine an efficient Ewald summation method, or any other fast method for summing over the replicas, with the polarization contribution calculated using Green function techniques. We apply the method to calculate density profiles of ions confined between the charged dielectric and metal surfaces.
Euclidean scalar Green function in a higher dimensional global monopole space-time
International Nuclear Information System (INIS)
Bezerra de Mello, E.R.
2002-01-01
We construct the explicit Euclidean scalar Green function associated with a massless field in a higher dimensional global monopole space-time, i.e., a (1+d)-space-time with d≥3 which presents a solid angle deficit. Our result is expressed in terms of an infinite sum of products of Legendre functions with Gegenbauer polynomials. Although this Green function cannot be expressed in a closed form, for the specific case where the solid angle deficit is very small, it is possible to develop the sum and obtain the Green function in a more workable expression. Having this expression it is possible to calculate the vacuum expectation value of some relevant operators. As an application of this formalism, we calculate the renormalized vacuum expectation value of the square of the scalar field, 2 (x)> Ren , and the energy-momentum tensor, μν (x)> Ren , for the global monopole space-time with spatial dimensions d=4 and d=5
Green's function and boundary elements of multifield materials
Qin, Qing-Hua
2007-01-01
Green's Function and Boundary Elements of Multifield Materials contains a comprehensive treatment of multifield materials under coupled thermal, magnetic, electric, and mechanical loads. Its easy-to-understand text clarifies some of the most advanced techniques for deriving Green's function and the related boundary element formulation of magnetoelectroelastic materials: Radon transform, potential function approach, Fourier transform. Our hope in preparing this book is to attract interested readers and researchers to a new field that continues to provide fascinating and technologically important challenges. You will benefit from the authors' thorough coverage of general principles for each topic, followed by detailed mathematical derivation and worked examples as well as tables and figures where appropriate. In-depth explanations of the concept of Green's function Coupled thermo-magneto-electro-elastic analysis Detailed mathematical derivation for Green's functions.
Green-Tao theorem in function fields
Le, Thai Hoang
2009-01-01
We adapt the proof of the Green-Tao theorem on arithmetic progressions in primes to the setting of polynomials over a finite field, to show that for every $k$, the irreducible polynomials in $\\mathbf{F}_q[t]$ contain configurations of the form $\\{f+ Pg : \\d(P)
International Nuclear Information System (INIS)
Tang Jian; Peng Muzhang; Cao Dongxing
1989-01-01
A new numerical method-nodal green's function method is used for solving heat conduction function. A heat conduction problem in cylindrical geometry with axial conduction is solved in this paper. The Kirchhoff transformation is used to deal with the problem with temperature dependent conductivity. Therefor, the calculation for the function is simplified. On the basis of the formulas developed, the code named NGMEFC is programmed. A sample problem which has been calculated by the code COBRA-IV is chosen as checking. A good agreement between both codes is achieved. The calculation shows that the calculation efficiency of the nodel green's function method is much higher than that of finite difference method
Non-perturbative Green functions in quantum gauge theories
International Nuclear Information System (INIS)
Shabanov, S.V.
1991-01-01
Non-perturbative Green functions for gauge invariant variables are considered. The Green functions are found to be modified as compared with the usual ones in a definite gauge because of a physical configuration space (PCS) reduction. In the Yang-Mills theory with fermions this phenomenon follows from the Singer theorem about the absence of a global gauge condition for the fields tensing to zero at spatial infinity. 20 refs
Green's functions for spin half field theory in Rindler space
International Nuclear Information System (INIS)
Iyer, B.R.; Kumar, Arvind
1977-01-01
The solutions of Dirac equation in different regions of the complete extension of Rindler space are obtained near the event horizons and in the asymptotic limits. Continuity of these solutions across the event horizons is established. The Green's functions are written down in the two casually disconnected regions, continued in the future (F) and past (P) regions using the techniques a la Boulware and a consistent scheme of Green's functions in all regions is exhibited. (author)
Green's functions for spin half field theory in Rindler space
Energy Technology Data Exchange (ETDEWEB)
Iyer, B R; Kumar, Arvind [Birla Inst. of Tech., Ranchi (India). Dept. of Physics
1977-11-01
The solutions of Dirac equation in different regions of the complete extension of Rindler space are obtained near the event horizons and in the asymptotic limits. Continuity of these solutions across the event horizons is established. The Green's functions are written down in the two casually disconnected regions, continued in the future (F) and past (P) regions using the techniques a la Boulware and a consistent scheme of Green's functions in all regions is exhibited.
Modeling the NPE with finite sources and empirical Green`s functions
Energy Technology Data Exchange (ETDEWEB)
Hutchings, L.; Kasameyer, P.; Goldstein, P. [Lawrence Livermore National Lab., CA (United States)] [and others
1994-12-31
In order to better understand the source characteristics of both nuclear and chemical explosions for purposes of discrimination, we have modeled the NPE chemical explosion as a finite source and with empirical Green`s functions. Seismograms are synthesized at four sties to test the validity of source models. We use a smaller chemical explosion detonated in the vicinity of the working point to obtain empirical Green`s functions. Empirical Green`s functions contain all the linear information of the geology along the propagation path and recording site, which are identical for chemical or nuclear explosions, and therefore reduce the variability in modeling the source of the larger event. We further constrain the solution to have the overall source duration obtained from point-source deconvolution results. In modeling the source, we consider both an elastic source on a spherical surface and an inelastic expanding spherical volume source. We found that the spherical volume solution provides better fits to observed seismograms. The potential to identify secondary sources was examined, but the resolution is too poor to be definitive.
Acoustic Green's function extraction in the ocean
Zang, Xiaoqin
The acoustic Green's function (GF) is the key to understanding the acoustic properties of ocean environments. With knowledge of the acoustic GF, the physics of sound propagation, such as dispersion, can be analyzed; underwater communication over thousands of miles can be understood; physical properties of the ocean, including ocean temperature, ocean current speed, as well as seafloor bathymetry, can be investigated. Experimental methods of acoustic GF extraction can be categorized as active methods and passive methods. Active methods are based on employment of man-made sound sources. These active methods require less computational complexity and time, but may cause harm to marine mammals. Passive methods cost much less and do not harm marine mammals, but require more theoretical and computational work. Both methods have advantages and disadvantages that should be carefully tailored to fit the need of each specific environment and application. In this dissertation, we study one passive method, the noise interferometry method, and one active method, the inverse filter processing method, to achieve acoustic GF extraction in the ocean. The passive method of noise interferometry makes use of ambient noise to extract an approximation to the acoustic GF. In an environment with a diffusive distribution of sound sources, sound waves that pass through two hydrophones at two locations carry the information of the acoustic GF between these two locations; by listening to the long-term ambient noise signals and cross-correlating the noise data recorded at two locations, the acoustic GF emerges from the noise cross-correlation function (NCF); a coherent stack of many realizations of NCFs yields a good approximation to the acoustic GF between these two locations, with all the deterministic structures clearly exhibited in the waveform. To test the performance of noise interferometry in different types of ocean environments, two field experiments were performed and ambient noise
International Nuclear Information System (INIS)
Do, Van-Nam
2014-01-01
We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes. (review)
Green's function for a generalized two-dimensional fluid.
Iwayama, Takahiro; Watanabe, Takeshi
2010-09-01
A Green's function for a generalized two-dimensional (2D) fluid in an unbounded domain (the so-called α turbulence system) is discussed. The generalized 2D fluid is characterized by a relationship between an advected quantity q and the stream function ψ : namely, q=-(-Δ){α/2}ψ . Here, α is a real number and q is referred to as the vorticity. In this study, the Green's function refers to the stream function produced by a delta-functional distribution of q , i.e., a point vortex with unit strength. The Green's function has the form G{(α)}(r)∝r{α-2} , except when α is an even number, where r is the distance from the point vortex. This functional form is known as the Riesz potential. When α is a positive even number, the logarithmic correction to the Riesz potential has the form G(r){(α)}∝r{α-2} ln r . In contrast, when α is a negative even number, G{(α)} is given by the higher-order Laplacian of the delta function. The transition of the small-scale behavior of q at α=2 , a well-known property of forced and dissipative α turbulence, is explained in terms of the Green's function. Moreover, the azimuthal velocity around the point vortex is derived from the Green's function. The functional form of the azimuthal velocity indicates that physically realizable systems for the generalized 2D fluid exist only when α≤3 . The Green's function and physically realizable systems for an anisotropic generalized 2D fluid are presented as an application of the present study.
Unified double- and single-sided homogeneous Green's function representations
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.
Use of Green functions in line shape problems in nuclear Magnetic resonance
International Nuclear Information System (INIS)
Martin, M.; Moreno, J.A.
1982-01-01
A method based on the two times Green function formalism is presented. It permits the straightforward determination of the line shape in Magnetic Resonance experiments together with its temperature behavior. Model calculations are made on a two-spin system attached to a one-dimensional rotor obtaining the temperature dependence of its Magnetic Resonance line shape and second moment
Order- N Green's Function Technique for Local Environment Effects in Alloys
DEFF Research Database (Denmark)
Abrikosov, I. A.; Niklasson, A. M. N.; Simak, S. I.
1996-01-01
We have developed a new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlying randomly occupied lattice. The locally...
Distributed Function Calculation over Noisy Networks
Directory of Open Access Journals (Sweden)
Zhidun Zeng
2016-01-01
Full Text Available Considering any connected network with unknown initial states for all nodes, the nearest-neighbor rule is utilized for each node to update its own state at every discrete-time step. Distributed function calculation problem is defined for one node to compute some function of the initial values of all the nodes based on its own observations. In this paper, taking into account uncertainties in the network and observations, an algorithm is proposed to compute and explicitly characterize the value of the function in question when the number of successive observations is large enough. While the number of successive observations is not large enough, we provide an approach to obtain the tightest possible bounds on such function by using linear programing optimization techniques. Simulations are provided to demonstrate the theoretical results.
Nodewise analytical calculation of the transfer function
International Nuclear Information System (INIS)
Makai, Mihaly
1994-01-01
The space dependence of neutron noise has so far been mostly investigated in homogeneous core models. Application of core diagnostic methods to locate a malfunction requires however that the transfer function be calculated for real, inhomogeneous cores. A code suitable for such purpose must be able to handle complex arithmetic and delta-function source. Further requirements are analytical dependence in one spatial variable and fast execution. The present work describes the TIDE program written to fulfil the above requirements. The core is subdivided into homogeneous, square assemblies. An analytical solution is given, which is a generalisation of the inhomogeneous response matrix method. (author)
Green function theory of random ferromagnets with large exchange anisotropy
International Nuclear Information System (INIS)
Patterson, J.D.
1977-01-01
Spin 1/2 systems which are coupled with an Ising-like Hamiltonian with fluctuating exchange are discussed by the use of thermodynamic Green functions in four different approximations. The first is equivalent to a local mean field approximation and the second is an approximation to the first in which the local mean field is assumed to be proportional to the overall magnetization and to the sum of the neighboring exchange 'bonds'. The third is also a special case of the first, but the local mean field is approximated in such a way as to be appropriate for the discussion of spin glasses. The fourth is a coherent potential-like approximation (CPA). The second approximation can be shown to imply no reduction of the Curie temperature (T sub(c)) due to exchange fluctuations, while the CPA does result in a lowering of T sub(c) (assuming small fluctuations about an average positive exchange in both cases). However, the CPA that was used is also an approximation to the second method. Hence, even though the CPA does result in a lowering of T sub(c) (which is generally conceded to be correct for the original model), this fact cannot be used as an argument for the validity of the CPA. This calculation thus emphasizes the necessity of critically examining any CPA-like calculation before accepting its predictions as valid [pt
Time-domain Green's Function Method for three-dimensional nonlinear subsonic flows
Tseng, K.; Morino, L.
1978-01-01
The Green's Function Method for linearized 3D unsteady potential flow (embedded in the computer code SOUSSA P) is extended to include the time-domain analysis as well as the nonlinear term retained in the transonic small disturbance equation. The differential-delay equations in time, as obtained by applying the Green's Function Method (in a generalized sense) and the finite-element technique to the transonic equation, are solved directly in the time domain. Comparisons are made with both linearized frequency-domain calculations and existing nonlinear results.
Green's function of compressible Petschek-type magnetic reconnection
International Nuclear Information System (INIS)
Penz, Thomas; Semenov, V.S.; Ivanova, V.V.; Heyn, M.F.; Ivanov, I.B.; Biernat, H.K.
2006-01-01
We present a method to analyze the wave and shock structures arising from Petschek-type magnetic reconnection. Based on a time-dependent analytical approach developed by Heyn and Semenov [Phys. Plasmas 3, 2725 (1996)] and Semenov et al. [Phys. Plasmas 11, 62 (2004)], we calculate the perturbations caused by a delta function-shaped reconnection electric field, which allows us to achieve a representation of the plasma variables in the form of Green's functions. Different configurations for the initial conditions are considered. In the case of symmetric, antiparallel magnetic fields and symmetric plasma density, the well-known structure of an Alfven discontinuity, a fast body wave, a slow shock, a slow wave, and a tube wave occurs. In the case of asymmetric, antiparallel magnetic fields, additionally surface waves are found. We also discuss the case of symmetric, antiparallel magnetic fields and asymmetric densities, which leads to a faster propagation in the lower half plane, causing side waves forming a Mach cone in the upper half plane. Complex effects like anisotropic propagation characteristics, intrinsic wave coupling, and the generation of different nonlinear and linear wave modes in a finite β plasma are retained. The temporal evolution of these wave and shock structures is shown
Green function for three-wave coupling problems
International Nuclear Information System (INIS)
Molevich, N E
2001-01-01
The Green function is found for three-wave coupling problems. The function was used for analysis of parametric amplification in dissipative and active media. It is shown that the parametric increment in active media can become exponential. As an example, the nonstationary stimulated scattering of electromagnetic waves by sound and temperatures waves is considered. (nonlinear optical phenomena)
The P(phi)2 Green's functions; asymptotic perturbation expansion
International Nuclear Information System (INIS)
Dimock, J.
1976-01-01
The real time Green's functions in the P(phi) 2 quantum field theory are infinitely differentiable functions of the coupling constant lambda up to and including lamba=0. It follows that the perturbation series are asymptotic as lambda→0 + . (Auth.)
Energy Technology Data Exchange (ETDEWEB)
Kowalski, K., E-mail: karol.kowalski@pnnl.gov; Bhaskaran-Nair, K.; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352 (United States)
2014-09-07
In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.
Energy Technology Data Exchange (ETDEWEB)
Kowalski, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Bhaskaran-Nair, K. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA; Shelton, W. A. [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA
2014-09-07
In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N - 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N - 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. Finally, as a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function.
International Nuclear Information System (INIS)
Kowalski, K.; Bhaskaran-Nair, K.; Shelton, W. A.
2014-01-01
In this paper we discuss a new formalism for producing an analytic coupled-cluster (CC) Green's function for an N-electron system by shifting the poles of similarity transformed Hamiltonians represented in N − 1 and N + 1 electron Hilbert spaces. Simple criteria are derived for the states in N − 1 and N + 1 electron spaces that are then corrected in the spectral resolution of the corresponding matrix representations of the similarity transformed Hamiltonian. The accurate description of excited state processes within a Green's function formalism would be of significant importance to a number of scientific communities ranging from physics and chemistry to engineering and the biological sciences. This is because the Green's function methodology provides a direct path for not only calculating properties whose underlying origins come from coupled many-body interactions but also provides a straightforward path for calculating electron transport, response, and correlation functions that allows for a direct link with experiment. As a special case of this general formulation, we discuss the application of this technique for Green's function defined by the CC with singles and doubles representation of the ground-state wave function
Nonlocal surface plasmons by Poisson Green's function matching
International Nuclear Information System (INIS)
Morgenstern Horing, Norman J
2006-01-01
The Poisson Green's function for all space is derived for the case in which an interface divides space into two separate semi-infinite media, using the Green's function matching method. Each of the separate semi-infinite constituent parts has its own dynamic, nonlocal polarizability, which is taken to be unaffected by the presence of the interface and is represented by the corresponding bulk response property. While this eliminates Friedel oscillatory phenomenology near the interface with p ∼ 2p F , it is nevertheless quite reasonable and useful for a broad range of lower (nonvanishing) wavenumbers, p F . The resulting full-space Poisson Green's function is dynamic, nonlocal and spatially inhomogeneous, and its frequency pole yields the surface plasmon dispersion relation, replete with dynamic and nonlocal features. It also accommodates an ambient magnetic field
Green's function in the color field of a large nucleus
International Nuclear Information System (INIS)
McLerran, L.; Venugopalan, R.
1994-01-01
We compute the Green's function for scalars, fermions, and vectors in the color field associated with the infinite momentum frame wave function of a large nucleus. Expectation values of this wave function can be computed by integrating over random orientations of the valence quark charge density. This relates the Green's functions to correlation functions of a two-dimensional, ultraviolet finite, field theory. We show how one can compute the sea quark distribution functions and explicitly compute them in the kinematic range of transverse momenta, α s 2 μ 2 much-lt k t 2 much-lt μ 2 , where μ 2 is the average color charge squared per unit area. When m quark 2 much-lt μ 2 ∼A 1/3 , the sea quark contribution to the infinite momentum frame wave function saturates at a value that is the same as that for massless sea quarks
Microhartree precision in density functional theory calculations
Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia
2018-04-01
To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.
Recent Advances in the Korringa-Kohn-Rostoker Green Function Method
Directory of Open Access Journals (Sweden)
Zeller Rudolf
2014-01-01
Full Text Available The Korringa-Kohn-Rostoker (KKR Green function (GF method is a technique for all-electron full-potential density-functional calculations. Similar to the historical Wigner-Seitz cellular method, the KKR-GF method uses a partitioning of space into atomic Wigner-Seitz cells. However, the numerically demanding wave-function matching at the cell boundaries is avoided by use of an integral equation formalism based on the concept of reference Green functions. The advantage of this formalism will be illustrated by the recent progress made for very large systems with thousands of inequivalent atoms and for very accurate calculations of atomic forces and total energies.
Quantum-mechanical Green's functions and nonlinear superposition law
International Nuclear Information System (INIS)
Nassar, A.B.; Bassalo, J.M.F.; Antunes Neto, H.S.; Alencar, P. de T.S.
1986-01-01
The quantum-mechanical Green's function is derived for the problem of a time-dependent variable mass particle subject to a time-dependent forced harmonic oscillator potential by taking direct recourse of the corresponding Schroedinger equation. Through the usage of the nonlinear superposition law of Ray and Reid, it is shown that such a Green's function can be obtained from that for the problem of a particle with unit (constant) mass subject to either a forced harmonic potential with constant frequency or only to a time-dependent linear field. (Author) [pt
Quantum-mechanical Green's function and nonlinear superposition law
International Nuclear Information System (INIS)
Nassar, A.B.; Bassalo, J.M.F.; Antunes Neto, H.S.; Alencar, P.T.S.
1986-01-01
It is derived the quantum-mechanical Green's function for the problem of a time-dependent variable mass particle subject to a time-dependent forced harmonic-oscillator potential by taking direct recourse of the corresponding Schroedinger equation. Through the usage of the nonlinear superposition law of Ray and Reid, it is shown that such a Green's function can be obtained from that for the problem of a particle with unit (constant) mass subject to either a forced harmonic potential with constant frequency or only to a time-dependent linear field
A passive inverse filter for Green's function retrieval.
Gallot, Thomas; Catheline, Stefan; Roux, Philippe; Campillo, Michel
2012-01-01
Passive methods for the recovery of Green's functions from ambient noise require strong hypotheses, including isotropic distribution of the noise sources. Very often, this distribution is nonisotropic, which introduces bias in the Green's function reconstruction. To minimize this bias, a spatiotemporal inverse filter is proposed. The method is tested on a directive noise field computed from an experimental active seismic data set. The results indicate that the passive inverse filter allows the manipulation of the spatiotemporal degrees of freedom of a complex wave field, and it can efficiently compensate for the noise wavefield directivity. © 2012 Acoustical Society of America.
Construction of Green's functions for the Black-Scholes equation
Directory of Open Access Journals (Sweden)
Yuri A. Melnikov
2007-11-01
Full Text Available A technique is proposed for the construction of Green's functions for terminal-boundary value problems of the Black-Scholes equation. The technique permits an application to a variety of problems that vary by boundary conditions imposed. This is possible by extension of an approach that was earlier developed for partial differential equations in applied mechanics. The technique is based on the method of integral Laplace transform and the method of variation of parameters. It provides closed form analytic representations for the constructed Green's functions.
Multiloop world-line Green functions from string theory
International Nuclear Information System (INIS)
Roland, K.; Sato, H.T.
1996-01-01
We show how the multiloop bosonic Green function of closed string theory reduces to the world-line Green function as defined by Schmidt and Schubert in the limit where the string world-sheet degenerates into a Φ 3 particle diagram. To obtain this correspondence we have to make an appropriate choice of the local coordinates defined on the degenerate string world sheet. We also present a set of simple rules that specify, in the explicit setting of the Schottky parametrization, which is the corner of moduli space corresponding to a given multiloop Φ 3 diagram. (orig.)
Calculating scattering matrices by wave function matching
International Nuclear Information System (INIS)
Zwierzycki, M.; Khomyakov, P.A.; Starikov, A.A.; Talanana, M.; Xu, P.X.; Karpan, V.M.; Marushchenko, I.; Brocks, G.; Kelly, P.J.; Xia, K.; Turek, I.; Bauer, G.E.W.
2008-01-01
The conductance of nanoscale structures can be conveniently related to their scattering properties expressed in terms of transmission and reflection coefficients. Wave function matching (WFM) is a transparent technique for calculating transmission and reflection matrices for any Hamiltonian that can be represented in tight-binding form. A first-principles Kohn-Sham Hamiltonian represented on a localized orbital basis or on a real space grid has such a form. WFM is based upon direct matching of the scattering-region wave function to the Bloch modes of ideal leads used to probe the scattering region. The purpose of this paper is to give a pedagogical introduction to WFM and present some illustrative examples of its use in practice. We briefly discuss WFM for calculating the conductance of atomic wires, using a real space grid implementation. A tight-binding muffin-tin orbital implementation very suitable for studying spin-dependent transport in layered magnetic materials is illustrated by looking at spin-dependent transmission through ideal and disordered interfaces. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media
Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.
2009-01-01
Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.
Integral transform techniques for Green's function
Watanabe, Kazumi
2015-01-01
This book describes mathematical techniques for integral transforms in a detailed but concise manner. The techniques are subsequently applied to the standard partial differential equations, such as the Laplace equation, the wave equation and elasticity equations. Green’s functions for beams, plates and acoustic media are also shown, along with their mathematical derivations. The Cagniard-de Hoop method for double inversion is described in detail, and 2D and 3D elastodynamic problems are treated in full. This new edition explains in detail how to introduce the branch cut for the multi-valued square root function. Further, an exact closed form Green’s function for torsional waves is presented, as well as an application technique of the complex integral, which includes the square root function and an application technique of the complex integral.
Plant functional traits predict green roof ecosystem services.
Lundholm, Jeremy; Tran, Stephanie; Gebert, Luke
2015-02-17
Plants make important contributions to the services provided by engineered ecosystems such as green roofs. Ecologists use plant species traits as generic predictors of geographical distribution, interactions with other species, and ecosystem functioning, but this approach has been little used to optimize engineered ecosystems. Four plant species traits (height, individual leaf area, specific leaf area, and leaf dry matter content) were evaluated as predictors of ecosystem properties and services in a modular green roof system planted with 21 species. Six indicators of ecosystem services, incorporating thermal, hydrological, water quality, and carbon sequestration functions, were predicted by the four plant traits directly or indirectly via their effects on aggregate ecosystem properties, including canopy density and albedo. Species average height and specific leaf area were the most useful traits, predicting several services via effects on canopy density or growth rate. This study demonstrates that easily measured plant traits can be used to select species to optimize green roof performance across multiple key services.
On toroidal Green close-quote s functions
International Nuclear Information System (INIS)
Bates, J.W.
1997-01-01
Green close-quote s functions are valuable analytical tools for solving a myriad of boundary-value problems in mathematical physics. Here, Green close-quote s functions of the Laplacian and biharmonic operators are derived for a three-dimensional toroidal domain. In some sense, the former result may be regarded as open-quotes standard,close quotes but the latter is most certainly not. It is shown that both functions can be constructed to have zero value on a specified toroidal surface with a circular cross section. Additionally, the Green close-quote s function of the biharmonic operator may be chosen to have the property that its normal derivative also vanishes there. A open-quotes torsionalclose quotes Green close-quote s function is derived for each operator which is useful in solving some boundary-value problems involving axisymmetric vector equations. Using this approach, the magnetic vector potential of a wire loop is computed as a simple example. copyright 1997 American Institute of Physics
Dyadic Green's function of an eccentrically stratified sphere.
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.
Nonequilibrium Green's function method for quantum thermal transport
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.
Green's functions for off-shell electromagnetism and spacelike correlations
International Nuclear Information System (INIS)
Land, M.C.; Horwitz, L.P.
1991-01-01
The requirement of gauge invariance for the Schwinger-DeWitt equations, interpreted as a manifestly covariant quantum theory for the evolution of a system in spacetime, implies the existence of a five-dimensional pre-Maxwell field on the manifold of spacetime and proper time τ. The Maxwell theory is contained in this theory; integration of the field equations over τ restores the Maxwell equations with the usual interpretation of the sources. Following Schwinger's techniques, the authors study the Green's functions for the five dimensional hyperbolic field equations for both signatures ± [corresponding to O(4, 1) or O(3, 2) symmetry of the field equations] of the proper time derivative. The classification of the Green's functions follows that of the four-dimensional theory for massive fields, for which the mass squared may be positive or negative, respectively. The Green's function for the five-dimensional field are then given by the Fourier transform over the mass parameter. They derive the Green's functions corresponding to the principal part Δ P and the homogeneous function Δ t ; all of the Green's functions can be expressed in terms of these, as for the usual field equations with definite mass. In the O(3, 2) case, the principal part function has support for x 2 ≥ τ 2 , corresponding to spacelike propagation, as well as along the light cone X 2 = 0 (for τ = 0). There can be no transmission of information in spacelike directions, with this propagator, since the Maxwell field, obtained by integration over τ, does not contain this component of the support. Measurements are characterized by such an integration. The spacelike field therefore can dynamically establish spacelike correlations
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.
Existence of Green's functions in perturbative Q.E.D
International Nuclear Information System (INIS)
Seneor, R.
1976-01-01
A report is made on some work done in collaboration with P. Blanchard which shows how, in the framework developped by H.Epstein and V.Glaser, one can prove the existence of Green's functions in quantum electrodynamics (Q.E.D.). The proof can be extended, in principle, to any theory involving massive and non massive particles. (Auth.)
Green function of a three-dimensional Wick problem
International Nuclear Information System (INIS)
Matveev, V.A.
1988-01-01
An exact solution of a three-dimensional Coulomb Wick-Cutkovsky problem has been obtained which possesses the hidden 0(4)-symmetry. Here we shell give the derivation of the corresponding Green function and consider its connection with the asymptoric behaviour of the scattering amplitude. 9 refs
On the infrared behaviour of Yang-Mills Greens functions
International Nuclear Information System (INIS)
Olesen, P.
1976-01-01
Making certain assumptions (valid to any finite order of perturbation theory), it is shown that non-perturbatively pure Yang-Mills Greens functions are power behaved in the momenta in a limit related to the infrared limit. It is also shown that the fundamental vertices have a more singular behaviour than indicated by perturbation theory. (Auth.)
Asymptotic Green's function in homogeneous anisotropic viscoelastic media
Czech Academy of Sciences Publication Activity Database
Vavryčuk, Václav
2007-01-01
Roč. 463, č. 2086 (2007), s. 2689-2707 ISSN 1364-5021 Institutional research plan: CEZ:AV0Z30120515 Keywords : anisotropy * attenuation * Green's function * viscoelasticity Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 1.523, year: 2007
Relativistic Green function for atomic and molecular systems
Energy Technology Data Exchange (ETDEWEB)
Gruzdev, P.F.; Sherstyuk, A.I.
1981-12-01
The problem on Green function construction of Dirac equation is solved for a wide class of single electron potentials in the atom and molecule theory. The solution is obtained in the form of a spectrum analysis according to the total system of eigenfuctions of the generalized Dirac problem for eigenvalues. The problem possesses a purely discrete spectrum.
Patched Green's function techniques for two-dimensional systems
DEFF Research Database (Denmark)
Settnes, Mikkel; Power, Stephen; Lin, Jun
2015-01-01
We present a numerically efficient technique to evaluate the Green's function for extended two-dimensional systems without relying on periodic boundary conditions. Different regions of interest, or “patches,” are connected using self-energy terms which encode the information of the extended parts...
Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions
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.
Green function and scattering amplitudes in many dimensional space
International Nuclear Information System (INIS)
Fabre de la Ripelle, M.
1991-06-01
Methods for solving scattering are studied in many dimensional space. Green function and scattering amplitudes are given in terms of the requested asymptotic behaviour of the wave function. The Born approximation and the optical theorem are derived in many dimensional space. Phase-shift analysis are developed for hypercentral potentials and for non-hypercentral potentials with the hyperspherical adiabatic approximation. (author) 16 refs., 3 figs
Applications of Green's functions in science and engineering
Greenberg, Michael D
2015-01-01
Concise and highly regarded, this treatment of Green's functions and their applications in science and engineering is geared toward undergraduate and graduate students with only a moderate background in ordinary differential equations and partial differential equations. The text also includes a wealth of information of a more general nature on boundary value problems, generalized functions, eigenfunction expansions, partial differential equations, and acoustics. The two-part treatment begins with an overview of applications to ordinary differential equations. Topics include the adjoint operato
Green functions and scattering amplitudes in many-dimensional space
International Nuclear Information System (INIS)
Fabre de la Ripelle, M.
1993-01-01
Methods for solving scattering are studied in many-dimensional space. Green function and scattering amplitudes are given in terms of the required asymptotic behaviour of the wave function. The Born approximation and the optical theorem are derived in many-dimensional space. Phase-shift analyses are performed for hypercentral potentials and for non-hypercentral potentials by use of the hyperspherical adiabatic approximation. (author)
Green's theorem and Green's functions for the steady-state cosmic-ray equation of transport
International Nuclear Information System (INIS)
Webb, G.M.; Gleeson, L.J.
1977-01-01
Green's Theorem is developed for the spherically-symmetric steady-state cosmic-ray equation of transport in interplanetary space. By means of it the momentum distribution function F 0 (r,p), (r=heliocentric distance, p=momentum) can be determined in a region rsub(a) 0 . Examples of Green's functions are given for the case rsub(a)=0, rsub(b)=infinity and derived for the cases of finite rsub(a) and rsub(b). The diffusion coefficient kappa is assumed of the form kappa=kappa 0 (p)rsup(b). The treatment systematizes the development of all analytic solutions for steady-state solar and galactic cosmic-ray propagation and previous solutions form a subset of the present solutions. (Auth.)
Theoretical calculation of shakeup intensities using Xa--SW wave functions
International Nuclear Information System (INIS)
Tse, J.S.; Loubriel, G.
1981-01-01
The ground and 1s core hole state molecular wave functions of CH 4 , NH 3 , H 2 O, and HF obtained from Xa--SW calculations using the touching spheres (TS) and overlapping spheres (OS) approximations are used to calculate the intensity of shakeup satellites observed in their ls core level photoelectron spectra. The sudden approximation was assumed in the calculation. In case of TS Xa--SW wave functions, the one electron overlap integral inside the intersphere was calculated via Green's theorem. For OS Xa--SW wave functions, the integration over the awkwardly shaped intersphere region was circumvented by distributing the intersphere charge into the atomic spheres according to the charge partition scheme suggested by Case and Karplus. Our results show that there are no significant differences between the shakeup energies calculated from the TS and OS approximations. However, shakeup intensities calculated from TS Xa--SW wave functions are more reliable and in better numerical agreement with experiment
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.
Quantum field theory in non-stationary coordinate systems and Green functions
International Nuclear Information System (INIS)
Svaiter, B.F.; Svaiter, N.F.
1988-01-01
In this paper we studied a neutral massive scalar field in a bi-dimensional Milne space time. The quantization is made on hyperboles which are Lorentz invariant surfaces. The expansion for the field operator was carried on using a complete set of orthonormal modes which have definite positive and negative dilatation frequence. We have calculated the advanced and retarded Green function and proved that the Feynman propagator diverges in the usual sense. (author) [pt
Laplace transforms of the Hulthén Green's function and their application to potential scattering
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.
Green`s function of Maxwell`s equations and corresponding implications for iterative methods
Energy Technology Data Exchange (ETDEWEB)
Singer, B.S. [Macquarie Univ., Sydney (Australia); Fainberg, E.B. [Inst. of Physics of the Earth, Moscow (Russian Federation)
1996-12-31
Energy conservation law imposes constraints on the norm and direction of the Hilbert space vector representing a solution of Maxwell`s equations. In this paper, we derive these constrains and discuss the corresponding implications for the Green`s function of Maxwell`s equations in a dissipative medium. It is shown that Maxwell`s equations can be reduced to an integral equation with a contracting kernel. The equation can be solved using simple iterations. Software based on this algorithm have successfully been applied to a wide range of problems dealing with high contrast models. The matrix corresponding to the integral equation has a well defined spectrum. The equation can be symmetrized and solved using different approaches, for instance one of the conjugate gradient methods.
International Nuclear Information System (INIS)
Bezerra de Mello, E.R.
2006-01-01
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 polarization effects on this space-time. Explicitly we calculate the renormalized vacuum expectation value * (x)Φ(x)> Ren , which by its turn is also expressed as the sum of two contributions
Water hammer prediction and control: the Green's function method
Xuan, Li-Jun; Mao, Feng; Wu, Jie-Zhi
2012-04-01
By Green's function method we show that the water hammer (WH) can be analytically predicted for both laminar and turbulent flows (for the latter, with an eddy viscosity depending solely on the space coordinates), and thus its hazardous effect can be rationally controlled and minimized. To this end, we generalize a laminar water hammer equation of Wang et al. (J. Hydrodynamics, B2, 51, 1995) to include arbitrary initial condition and variable viscosity, and obtain its solution by Green's function method. The predicted characteristic WH behaviors by the solutions are in excellent agreement with both direct numerical simulation of the original governing equations and, by adjusting the eddy viscosity coefficient, experimentally measured turbulent flow data. Optimal WH control principle is thereby constructed and demonstrated.
Green's function method for perturbed Korteweg-de Vries equation
International Nuclear Information System (INIS)
Cai Hao; Huang Nianning
2003-01-01
The x-derivatives of squared Jost solution are the eigenfunctions with the zero eigenvalue of the linearized equation derived from the perturbed Korteweg-de Vries equation. A method similar to Green's function formalism is introduced to show the completeness of the squared Jost solutions in multi-soliton cases. It is not related to Lax equations directly, and thus it is beneficial to deal with the nonlinear equations with complicated Lax pair
Green's function for the scalar field in the early Universe
International Nuclear Information System (INIS)
Chowdhury, A.; Mallik, S.
1987-01-01
We derive the thermal Green's function for the scalar field in a de Sitter space-time and apply it to the problem of the early Universe. Field fluctuations relevant for inflation arise predominantly from wavelengths of the order of the inverse Hubble constant. Sufficient inflation is obtained in a Coleman-Weinberg model, provided the coupling constant is small enough. The results are insensitive to the choice of the vacuum of the field theory
Preequilibrium decay models and the quantum Green function method
International Nuclear Information System (INIS)
Zhivopistsev, F.A.; Rzhevskij, E.S.; Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Moscow. Inst. Teoreticheskoj i Ehksperimental'noj Fiziki)
1977-01-01
The nuclear process mechanism and preequilibrium decay involving complex particles are expounded on the basis of the Green function formalism without the weak interaction assumptions. The Green function method is generalized to a general nuclear reaction: A+α → B+β+γ+...rho, where A is the target nucleus, α is a complex particle in the initial state, B is the final nucleus, and β, γ, ... rho are nuclear fragments in the final state. The relationship between the generalized Green function and Ssub(fi)-matrix is established. The resultant equations account for: 1) direct and quasi-direct processes responsible for the angular distribution asymmetry of the preequilibrium component; 2) the appearance of addends corresponding to the excitation of complex states of final nucleus; and 3) the relationship between the preequilibrium decay model and the general models of nuclear reaction theories (Lippman-Schwinger formalism). The formulation of preequilibrium emission via the S(T) matrix allows to account for all the differential terms in succession important to an investigation of the angular distribution assymetry of emitted particles
Thermodynamical and Green function many-body Wick theorems
International Nuclear Information System (INIS)
Westwanski, B.
1987-01-01
The thermodynamical and Green function many-body reduction theorems of Wick type are proved for the arbitrary mixtures of the fermion, boson and spin systems. ''Many-body'' means that the operators used are the products of the arbitrary number of one-body standard basis operators [of the fermion or (and) spin types] with different site (wave vector) indices, but having the same ''time'' (in the interaction representation). The method of proving is based on'' 1) the first-order differential equation of Schwinger type for: 1a) anti T-product of operators; 1b) its average value; 2) KMS boundary conditions for this average. It is shown that the fermion, boson and spin systems can be unified in the many-body formulation (bosonification of the fermion systems). It is impossible in the one-body approach. Both of the many-body versions of the Wick theorem have the recurrent feature: nth order moment diagrams for the free energy or Green functions can be expressed by the (n-1)th order ones. This property corresponds to the automatic realization of: (i) summations over Bose-Einstein or (and) Fermi-Dirac frequencies; (ii) elimination of Bose-Einstein or (and) Fermi-Dirac distributions. The procedures (i) and (ii), being the results of using the Green function one-body reduction theorem, have constituted the significant difficulty up to now in the treatment of quantum systems. (orig.)
How to use retarded Green's functions in de Sitter spacetime
International Nuclear Information System (INIS)
Higuchi, Atsushi; Cheong, Lee Yen
2008-01-01
We demonstrate in examples that the covariant retarded Green's functions in electromagnetism and linearized gravity work as expected in de Sitter spacetime. We first clarify how retarded Green's functions should be used in spacetimes with spacelike past infinity such as de Sitter spacetime. In particular, we remind the reader of a general formula which gives the field for given initial data on a Cauchy surface and a given source (a charge or stress-energy tensor distribution) in its future. We then apply this formula to three examples: (i) electromagnetism in the future of a Cauchy surface in Minkowski spacetime, (ii) electromagnetism in de Sitter spacetime, and (iii) linearized gravity in de Sitter spacetime. In each example the field is reproduced correctly as predicted by the general argument. In the third example we construct a linearized gravitational field from two equal point masses located at the 'North and South Poles' which is nonsingular on the cosmological horizon and satisfies a covariant gauge condition and show that this field is reproduced by the retarded Green's function with corresponding gauge parameters.
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.
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.
QCD Green's Functions and Phases of Strongly-Interacting Matter
Directory of Open Access Journals (Sweden)
Schaefer B.J.
2011-04-01
Full Text Available After presenting a brief summary of functional approaches to QCD at vanishing temperatures and densities the application of QCD Green's functions at non-vanishing temperature and vanishing density is discussed. It is pointed out in which way the infrared behavior of the gluon propagator reflects the (de-confinement transition. Numerical results for the quark propagator are given thereby verifying the relation between (de--confinement and dynamical chiral symmetry breaking (restoration. Last but not least some results of Dyson-Schwinger equations for the color-superconducting phase at large densities are shown.
Green function simulation of Hamiltonian lattice models with stochastic reconfiguration
International Nuclear Information System (INIS)
Beccaria, M.
2000-01-01
We apply a recently proposed Green function Monte Carlo procedure to the study of Hamiltonian lattice gauge theories. This class of algorithms computes quantum vacuum expectation values by averaging over a set of suitable weighted random walkers. By means of a procedure called stochastic reconfiguration the long standing problem of keeping fixed the walker population without a priori knowledge of the ground state is completely solved. In the U(1) 2 model, which we choose as our theoretical laboratory, we evaluate the mean plaquette and the vacuum energy per plaquette. We find good agreement with previous works using model-dependent guiding functions for the random walkers. (orig.)
Green polymer chemistry: enzyme catalysis for polymer functionalization.
Sen, Sanghamitra; Puskas, Judit E
2015-05-21
Enzyme catalyzed reactions are green alternative approaches to functionalize polymers compared to conventional methods. This technique is especially advantageous due to the high selectivity, high efficiency, milder reaction conditions, and recyclability of enzymes. Selected reactions can be conducted under solventless conditions without the application of metal catalysts. Hence this process is becoming more recognized in the arena of biomedical applications, as the toxicity created by solvents and metal catalyst residues can be completely avoided. In this review we will discuss fundamental aspects of chemical reactions biocatalyzed by Candida antarctica lipase B, and their application to create new functionalized polymers, including the regio- and chemoselectivity of the reactions.
Green Polymer Chemistry: Enzyme Catalysis for Polymer Functionalization
Directory of Open Access Journals (Sweden)
Sanghamitra Sen
2015-05-01
Full Text Available Enzyme catalyzed reactions are green alternative approaches to functionalize polymers compared to conventional methods. This technique is especially advantageous due to the high selectivity, high efficiency, milder reaction conditions, and recyclability of enzymes. Selected reactions can be conducted under solventless conditions without the application of metal catalysts. Hence this process is becoming more recognized in the arena of biomedical applications, as the toxicity created by solvents and metal catalyst residues can be completely avoided. In this review we will discuss fundamental aspects of chemical reactions biocatalyzed by Candida antarctica lipase B, and their application to create new functionalized polymers, including the regio- and chemoselectivity of the reactions.
Coulomb Green's function and image potential near a cylindrical diffuse interface
Xue, Changfeng; Huang, Qiongwei; Deng, Shaozhong
2015-12-01
In a preceding paper [Comput. Phys. Commun. 184 (1): 51-59, 2013], we revisited the problem of calculating Coulomb Green's function and image potential near a planar diffuse interface within which the dielectric permittivity of the inhomogeneous medium changes continuously along one Cartesian direction in a transition layer between two dissimilar dielectric materials. In the present paper, we consider a cylindrical diffuse interface within which the dielectric permittivity changes continuously along the radial direction instead. First we propose a specific cylindrical diffuse interface model, termed the quasi-harmonic diffuse interface model, that can admit analytical solution for the Green's function in terms of the modified Bessel functions. Then and more importantly we develop a robust numerical method for building Green's functions for any cylindrical diffuse interface models. The main idea of the numerical method is, after dividing a diffuse interface into multiple sublayers, to approximate the dielectric permittivity profile in each one of the sublayers by one of the quasi-harmonic functional form rather than simply by a constant value as one would normally do. Next we describe how to efficiently compute well-behaved ratios, products, and logarithmic derivatives of the modified Bessel functions so as to avoid direct evaluations of individual modified Bessel functions in our formulations. Finally we conduct numerical experiments to show the effectiveness of the quasi-harmonic diffuse interface model in overcoming the divergence of the image potential, to validate the numerical method in terms of its accuracy and convergence, and to demonstrate its capability for computing Green's functions for any cylindrical diffuse interface models.
Efficient pseudospectral methods for density functional calculations
International Nuclear Information System (INIS)
Murphy, R. B.; Cao, Y.; Beachy, M. D.; Ringnalda, M. N.; Friesner, R. A.
2000-01-01
Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head-Gordan J-engine analytic integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. (c) 2000 American Institute of Physics
International Nuclear Information System (INIS)
John, R.W.
1987-01-01
First, in connection with their construction due to Hadamard, the mathematical and physical meaning of covariant Green's functions in relativistic gravitational fields - according to Einstein: on curved space-time - is discussed. Then, in the case of a general static spherically symmetric space-time the construction equations for a scalar Green's function are cast into symmetry-adapted form providing a convenient starting point for an explicit calculation of the Hadamard building elements. In applying the obtained basic scheme to a special one-parameter family of model metrics one succeeds in advancing to the explicit exact calculation of tail-term coefficients of a massless Green's function which are simultaneously coefficients in the Schwinger-De Witt expansion of the Feynman propagator for the corresponding massive Klein-Gordon equation on curved space-time. (author)
Green function of the model two-centre quantum-mechanical problem
International Nuclear Information System (INIS)
Khoma, M.V.; Lazur, V.Yu.
2002-01-01
The expansions of a Green function for the Simmons molecular potential (SMP) in terms of spheroidal function are built. The solutions of degenerate hypergeometric equation are used as basis function system while expanding regular and irregular model spheroidal functions into series. Rather simple three-terms recurrence relations are obtained for the coefficients of these expansions. Much attentions is given to different asymptotic representation as well as Sturmian expansions of the Green function of the two-centre SMP wave functions. In all cases considered the Green function is reduced to the form similar to the Hostler's representation of the Coulomb Green function
International Nuclear Information System (INIS)
Zimmermann, Frank
1998-01-01
We compare different approximations to the point-charge Green function for the radial electric monopole field excited by an ultrarelativistic particle propagating through a resistive pipe, and study the applicability of these approximations for calculating the field of a bunch with finite length. It has been speculated that the exact form of the electric field could be important for simulations of the electron-cloud instability. In this paper, we show, however, that the usual approximation of the Green function by a delta function is adequate, except for extremely short bunch lengths
Single-site Green function of the Dirac equation for full-potential electron scattering
Energy Technology Data Exchange (ETDEWEB)
Kordt, Pascal
2012-05-30
I present an elaborated analytical examination of the Green function of an electron scattered at a single-site potential, for both the Schroedinger and the Dirac equation, followed by an efficient numerical solution, in both cases for potentials of arbitrary shape without an atomic sphere approximation. A numerically stable way to calculate the corresponding regular and irregular wave functions and the Green function is via the angular Lippmann-Schwinger integral equations. These are solved based on an expansion in Chebyshev polynomials and their recursion relations, allowing to rewrite the Lippmann-Schwinger equations into a system of algebraic linear equations. Gonzales et al. developed this method for the Schroedinger equation, where it gives a much higher accuracy compared to previous perturbation methods, with only modest increase in computational effort. In order to apply it to the Dirac equation, I developed relativistic Lippmann-Schwinger equations, based on a decomposition of the potential matrix into spin spherical harmonics, exploiting certain properties of this matrix. The resulting method was embedded into a Korringa-Kohn-Rostoker code for density functional calculations. As an example, the method is applied by calculating phase shifts and the Mott scattering of a tungsten impurity. (orig.)
Single-site Green function of the Dirac equation for full-potential electron scattering
International Nuclear Information System (INIS)
Kordt, Pascal
2012-01-01
I present an elaborated analytical examination of the Green function of an electron scattered at a single-site potential, for both the Schroedinger and the Dirac equation, followed by an efficient numerical solution, in both cases for potentials of arbitrary shape without an atomic sphere approximation. A numerically stable way to calculate the corresponding regular and irregular wave functions and the Green function is via the angular Lippmann-Schwinger integral equations. These are solved based on an expansion in Chebyshev polynomials and their recursion relations, allowing to rewrite the Lippmann-Schwinger equations into a system of algebraic linear equations. Gonzales et al. developed this method for the Schroedinger equation, where it gives a much higher accuracy compared to previous perturbation methods, with only modest increase in computational effort. In order to apply it to the Dirac equation, I developed relativistic Lippmann-Schwinger equations, based on a decomposition of the potential matrix into spin spherical harmonics, exploiting certain properties of this matrix. The resulting method was embedded into a Korringa-Kohn-Rostoker code for density functional calculations. As an example, the method is applied by calculating phase shifts and the Mott scattering of a tungsten impurity. (orig.)
Systematic errors in transport calculations of shear viscosity using the Green-Kubo formalism
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.
Nonequilibrium Green function techniques applied to hot electron quantum transport
International Nuclear Information System (INIS)
Jauho, A.P.
1989-01-01
During the last few years considerable effort has been devoted to deriving quantum transport equations for semiconductors under extreme conditions (high electric fields, spatial quantization in one or two directions). Here we review the results obtained with nonequilibrium Green function techniques as formulated by Baym and Kadanoff, or by Keldysh. In particular, the following topics will be discussed: (i) Systematic approaches to reduce the transport equation governing the correlation function to a transport equation for the Wigner function; (ii) Approximations reducing the nonmarkovian quantum transport equation to a numerically tractable form, and results for model semiconductors; (iii) Recent progress in extending the formalism to inhomogeneous systems; and (iv) Nonequilibrium screening. In all sections we try to direct the reader's attention to points where the present understanding is (at best) incomplete, and indicate possible lines for future work. (orig.)
Inverse electronic scattering by Green's functions and singular values decomposition
International Nuclear Information System (INIS)
Mayer, A.; Vigneron, J.-P.
2000-01-01
An inverse scattering technique is developed to enable a sample reconstruction from the diffraction figures obtained by electronic projection microscopy. In its Green's functions formulation, this technique takes account of all orders of diffraction by performing an iterative reconstruction of the wave function on the observation screen. This scattered wave function is then backpropagated to the sample to determine the potential-energy distribution, which is assumed real valued. The method relies on the use of singular values decomposition techniques, thus providing the best least-squares solutions and enabling a reduction of noise. The technique is applied to the analysis of a two-dimensional nanometric sample that is observed in Fresnel conditions with an electronic energy of 25 eV. The algorithm turns out to provide results with a mean relative error of the order of 5% and to be very stable against random noise
Benchmark density functional theory calculations for nanoscale conductance
DEFF Research Database (Denmark)
Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer
2008-01-01
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...
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.
International Nuclear Information System (INIS)
Mondaini, Leonardo; Marino, E.C.
2011-01-01
Full text: Despite the fact that quantum field theories are usually formulated in coordinate space, calculations, in both T = 0 and T ≠ 0 cases, are almost always performed in momentum space. However, when we are faced with the exact calculation of correlation functions we are naturally led to the problem of finding closed-form expressions for Green functions in coordinate space. In the present work, we derive an exact closed-form representation for the Euclidian thermal Green function of the two-dimensional (2D) free massless scalar field in coordinate space. This can be interpreted as the real part of a complex analytic function of a variable that conformally maps the infinite strip -∞ < x < ∞ (0 < τ < β of the z = x + iτ (τ: imaginary time) plane into the upper-half-plane. Use of the Cauchy-Riemann conditions, then allows us to identify the dual thermal Green function as the imaginary part of that function. Using both the thermal Green function and its dual, we obtain an explicit series expression for the fermionic correlation functions of the massive Thirring model (MTM) at a finite temperature. (author)
Electronic diffraction tomography by Green's functions and singular values decompositions
International Nuclear Information System (INIS)
Mayer, A.
2001-01-01
An inverse scattering technique is developed to enable a three-dimensional sample reconstruction from the diffraction figures obtained for different sample orientations by electronic projection microscopy, thus performing a diffraction tomography. In its Green's-functions formulation, this technique takes account of all orders of diffraction by performing an iterative reconstruction of the wave function on the observation screen and in the sample. In a final step, these quantities enable a reconstruction of the potential-energy distribution, which is assumed real valued. The method relies on the use of singular values decomposition techniques, thus providing the best least-squares solutions and enabling a reduction of noise. The technique is applied to the analysis of a three-dimensional nanometric sample that is observed in Fresnel conditions with an electron energy of 40 eV. The algorithm turns out to provide results with a mean relative error around 3% and to be stable against random noise
Casimir energies in M4≥/sup N/ for even N. Green's-function and zeta-function techniques
International Nuclear Information System (INIS)
Kantowski, R.; Milton, K.A.
1987-01-01
The Green's-function technique developed in the first paper in this series is generalized to apply to massive scalar, vector, second-order tensor, and Dirac spinor fields, as a preliminary to a full graviton calculation. The Casimir energies are of the form u/sub Casimir/ = (1/a 4 )[α/sub N/lna/b)+β/sub N/], where N (even) is the dimension of the internal sphere, a is its radius, and b/sup -1/ is an ultraviolet cutoff (presumably at the Planck scale). The coefficient of the divergent logarithm, α/sub N/, is unambiguously obtained for each field considered. The Green's-function technique gives rise to no difficulties in the evaluation of imaginary-mass-mode contributions to the Casimir energy. In addition, a new, simplified zeta-function technique is presented which is very easily implemented by symbolic programs, and which, of course, gives the same results. An error in a previous zeta-function calculation of the Casimir energy for even N is pointed out
Conformal use of retarded Green's functions for the Maxwell field in de Sitter space
International Nuclear Information System (INIS)
Faci, S.; Huguet, E.; Renaud, J.
2011-01-01
We propose a new propagation formula for the Maxwell field in de Sitter space which exploits the conformal invariance of this field together with a conformal gauge condition. This formula allows to determine the classical electromagnetic field in the de Sitter space from given currents and initial data. It only uses the Green's function of the massless Minkowskian scalar field. This leads to drastic simplifications in practical calculations. We apply this formula to the classical problem of the two charges of opposite signs at rest at the North and South Poles of the de Sitter space.
Quantized Dirac field in curved Riemann--Cartan background. I. Symmetry properties, Green's function
International Nuclear Information System (INIS)
Nieh, H.T.; Yan, M.L.
1982-01-01
In the present series of papers, we study the properties of quantized Dirac field in curved Riemann--Cartan space, with particular attention on the role played by torsion. In this paper, we give, in the spirit of the original work of Weyl, a systematic presentation of Dirac's theory in curved Riemann--Cartan space. We discuss symmetry properties of the system, and derive conservation laws as direct consequences of these symmetries. Also discussed is conformal gauge symmetry, with torsion effectively playing the role of a conformal gauge field. To obtain short-distance behavior, we calculate the spinor Green's function, in curved Riemann--Cartan background, using the Schwinger--DeWitt method of proper-time expansion. The calculation corresponds to a generalization of DeWitt's calculation for a Riemannian background
Elementary function calculation programs for the central processor-6
International Nuclear Information System (INIS)
Dobrolyubov, L.V.; Ovcharenko, G.A.; Potapova, V.A.
1976-01-01
Subprograms of elementary functions calculations are given for the central processor (CP AS-6). A procedure is described to obtain calculated formulae which represent the elementary functions as a polynomial. Standard programs for random numbers are considered. All the programs described are based upon the algorithms of respective programs for BESM computer
Improved density functional calculations for atoms, molecules and surfaces
International Nuclear Information System (INIS)
Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.
2005-01-01
The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)
International Nuclear Information System (INIS)
Nguyen Bich Ha; Nguyen Van Hop
2009-01-01
The Kondo and Fano resonances in the two-point Green's function of the single-level quantum dot were found and investigated in many previous works by means of different numerical calculation methods. In this work we present the derivation of the analytical expressions of resonance terms in the expression of the two-point Green's function. For that purpose the system of Dyson equations for the two-point nonequilibrium Green's functions in the complex-time Keldysh formalism was established in the second order with respect to the tunneling coupling constants and the mean field approximation. This system of Dyson equations was solved exactly and the analytical expressions of the resonance terms are derived. The conditions for the existence of Kondo or Fano resonances are found.
Off-Shell Green Functions: One-Loop with Growing Legs
International Nuclear Information System (INIS)
Bashir, A.; Concha-Sanchez, Y.; Delbourgo, R.; Tejeda-Yeomans, M. E.
2008-01-01
One loop calculations in gauge theories in arbitrary gauge and dimensions become exceedingly hard with growing number of external off-shell legs. Let alone higher point functions, such a calculation for even the three point one-loop vertices for quantum electrodynamics (QED) and quantum chromodynamics (QCD) has been made available only recently. In this article, we discuss how Ward-Fradkin-Green-Takahashi identities (WFGTI) may provide a helpful tool in these computations. After providing a glimpse of our suggestion for the case of the 3-point vertex, we present our preliminary findings towards our similar efforts for the 4-point function. We restrict ourselves to the example of scalar quantum electrodynamics (SQED)
Modeling photonic crystal waveguides with noncircular geometry using green function method
International Nuclear Information System (INIS)
Uvarovaa, I.; Tsyganok, B.; Bashkatov, Y.; Khomenko, V.
2012-01-01
Currently in the field of photonics is an acute problem fast and accurate simulation photonic crystal waveguides with complex geometry. This paper describes an improved method of Green's functions for non-circular geometries. Based on comparison of selected efficient numerical method for finding the eigenvalues for the Green's function method for non-circular holes chosen effective method for our purposes. Simulation is realized in Maple environment. The simulation results confirmed experimentally. Key words: photonic crystal, waveguide, modeling, Green function, complex geometry
Dyadic Green's function of a cluster of spheres.
Moneda, Angela P; Chrissoulidis, Dimitrios P
2007-11-01
The electric dyadic Green's function (dGf) of a cluster of spheres is obtained by application of the superposition principle, dyadic algebra, and the indirect mode-matching method. The analysis results in a set of linear equations for the unknown, vector, wave amplitudes of the dGf; that set is solved by truncation and matrix inversion. The theory is exact in the sense that no simplifying assumptions are made in 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 spheres that cluster together. The point source can be anywhere, even within one of the spheres. Energy conservation, reciprocity, and other tests prove that this solution is correct. Numerical results are presented for an electric Hertz dipole radiating in the presence of an array of rexolite spheres, which manifests lensing and beam-forming capabilities.
Model of coupling with core in the Green function method
International Nuclear Information System (INIS)
Kamerdzhiev, S.P.; Tselyaev, V.I.
1983-01-01
Models of coupling with core in the method of the Green functions, presenting generalization of conventional method of chaotic phases, i.e. account of configurations of more complex than monoparticle-monohole (1p1h) configurations, have been considered. Odd nuclei are studied only to the extent when the task of odd nucleus is solved for even-even nucleus. Microscopic model of the account of delay effects in mass operator M=M(epsilon), which corresponds to the account of the effects influence only on the change of quasiparticle behaviour in magic nucleus as compared with their behaviour, described by pure model of cores, has been considered. The change results in fragmentation of monoparticle levels, which is the main effect, and in the necessity to use new basis as compared with the shell one, corresponding to inoculative quasiparticles. When formulas have been devived concrete type of mass operator M(epsilon) is not used
The Green-function transform and wave propagation
Directory of Open Access Journals (Sweden)
Colin eSheppard
2014-11-01
Full Text Available Fourier methods well known in signal processing are applied to three-dimensional wave propagation problems. The Fourier transform of the Green function, when written explicitly in terms of a real-valued spatial frequency, consists of homogeneous and inhomogeneous components. Both parts are necessary to result in a pure out-going wave that satisfies causality. The homogeneous component consists only of propagating waves, but the inhomogeneous component contains both evanescent and propagating terms. Thus we make a distinction between inhomogeneous waves and evanescent waves. The evanescent component is completely contained in the region of the inhomogeneous component outside the k-space sphere. Further, propagating waves in the Weyl expansion contain both homogeneous and inhomogeneous components. The connection between the Whittaker and Weyl expansions is discussed. A list of relevant spherically symmetric Fourier transforms is given.
Quasiaverages, symmetry breaking and irreducible Green functions method
Directory of Open Access Journals (Sweden)
A.L.Kuzemsky
2010-01-01
Full Text Available The development and applications of the method of quasiaverages to quantum statistical physics and to quantum solid state theory and, in particular, to quantum theory of magnetism, were considered. It was shown that the role of symmetry (and the breaking of symmetries in combination with the degeneracy of the system was reanalyzed and essentially clarified within the framework of the method of quasiaverages. The problem of finding the ferromagnetic, antiferromagnetic and superconducting "symmetry broken" solutions of the correlated lattice fermion models was discussed within the irreducible Green functions method. A unified scheme for the construction of generalized mean fields (elastic scattering corrections and self-energy (inelastic scattering in terms of the equations of motion and Dyson equation was generalized in order to include the "source fields". This approach complements previous studies of microscopic theory of antiferromagnetism and clarifies the concepts of Neel sublattices for localized and itinerant antiferromagnetism and "spin-aligning fields" of correlated lattice fermions.
Allometric scaling of kidney function in green iguanas.
Maxwell, Lara K; Jacobson, Elliott R
2004-07-01
Numerous physiological parameters, such as metabolic rate and glomerular filtration rate (GFR), are allometrically related to body mass. Whereas the interspecific relationships between metabolic rate and body mass have been extensively studied in vertebrates, intraspecific studies of renal function have been limited. Therefore, kidney function was studied in 16 green iguanas, (Iguana iguana; 322-4764 g), by using nuclear scintigraphy to measure the renal uptake of 99mTc-diethylenetriamine pentaacetic acid (99mTc-DTPA), following either intravenous or intraosseous administration. Route of 99mTc-DTPA administration did not affect the percentage of the dose that accumulated in the kidney (P > 0.05). Renal uptake of 99mTc-DTPA was related to body mass (W, g) as: %Dose Kidney (min-1) = 11.09W(-0.235). Although not directly measured, the apparent renal clearance of 99mTc-DTPA could be described as: Renal CL 99mTc-DTPA (ml.min-1) = 0.005W(0.759), and the mass exponent did not differ from either the 2/3 or 3/4 values (P > 0.05). The similarity of the mass exponents relating both renal function and metabolic rate to body mass suggests a common mechanism underlying these allometric relationships. As this study also demonstrated that renal scintigraphy can be used to quantify kidney function in iguanas, this technique may be a useful research and diagnostic tool.
International Nuclear Information System (INIS)
Cresti, Alessandro; Grosso, Giuseppe; Parravicini, Giuseppe Pastori
2006-01-01
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 the 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
Green's Function and Stress Fields in Stochastic Heterogeneous Continua
Negi, Vineet
Many engineering materials used today are heterogenous in composition e.g. Composites - Polymer Matrix Composites, Metal Matrix Composites. Even, conventional engineering materials - metals, plastics, alloys etc. - may develop heterogeneities, like inclusions and residual stresses, during the manufacturing process. Moreover, these materials may also have intrinsic heterogeneities at a nanoscale in the form of grain boundaries in metals, crystallinity in amorphous polymers etc. While, the homogenized constitutive models for these materials may be satisfactory at a macroscale, recent studies of phenomena like fatigue failure, void nucleation, size-dependent brittle-ductile transition in polymeric nanofibers reveal a major play of micro/nanoscale physics in these phenomena. At this scale, heterogeneities in a material may no longer be ignored. Thus, this demands a study into the effects of various material heterogeneities. In this work, spatial heterogeneities in two material properties - elastic modulus and yield stress - have been investigated separately. The heterogeneity in the elastic modulus is studied in the context of Green's function. The Stochastic Finite Element method is adopted to get the mean statistics of the Green's function defined on a stochastic heterogeneous 2D infinite space. A study of the elastic-plastic transition in a domain having stochastic heterogenous yield stress was done using Mont-Carlo methods. The statistics for various stress and strain fields during the transition were obtained. Further, the effects of size of the domain and the strain-hardening rate on the stress fields during the heterogeneous elastic-plastic transition were investigated. Finally, a case is made for the role of the heterogenous elastic-plastic transition in damage nucleation and growth.
Directory of Open Access Journals (Sweden)
P.Kostrobii
2006-01-01
Full Text Available Nonequilibrium properties of an inhomogeneous electron gas are studied using the method of the nonequilibrium statistical operator by D.N. Zubarev. Generalized transport equations for the mean values of inhomogeneous operators of the electron number density, momentum density, and total energy density for weakly and strongly nonequilibrium states are obtained. We derive a chain of equations for the Green's functions, which connects commutative time-dependent Green's functions "density-density", "momentum-momentum", "enthalpy-enthalpy" with reduced Green's functions of the generalized transport coefficients and with Green's functions for higher order memory kernels in the case of a weakly nonequilibrium spatially inhomogeneous electron gas.
Integrals of the motion, Green functions, and coherent states of dynamical systems
International Nuclear Information System (INIS)
Dodonov, V.V.; Malkin, I.A.; Man'ko, V.I.
1975-01-01
The connection between the integrals of the motion of a quantum system and its Green function is established. The Green function is shown to be the eigenfunction of the integrals of the motion which describe initial points of the system trajectory in the phase space of average coordinates and moments. The explicit expressions for the Green functions of the N-dimensional system with the Hamiltonians which is the most general quadratic form of coordinates and momenta with time-dependent coefficients is obtained in coordinate, momentum, and coherent states representations. The Green functions of the nonstationary singular oscillator and of the stationary Schroedinger equation are also obtained. (author)
Plant species and functional group combinations affect green roof ecosystem functions.
Lundholm, Jeremy; Macivor, J Scott; Macdougall, Zachary; Ranalli, Melissa
2010-03-12
Green roofs perform ecosystem services such as summer roof temperature reduction and stormwater capture that directly contribute to lower building energy use and potential economic savings. These services are in turn related to ecosystem functions performed by the vegetation layer such as radiation reflection and transpiration, but little work has examined the role of plant species composition and diversity in improving these functions. We used a replicated modular extensive (shallow growing- medium) green roof system planted with monocultures or mixtures containing one, three or five life-forms, to quantify two ecosystem services: summer roof cooling and water capture. We also measured the related ecosystem properties/processes of albedo, evapotranspiration, and the mean and temporal variability of aboveground biomass over four months. Mixtures containing three or five life-form groups, simultaneously optimized several green roof ecosystem functions, outperforming monocultures and single life-form groups, but there was much variation in performance depending on which life-forms were present in the three life-form mixtures. Some mixtures outperformed the best monocultures for water capture, evapotranspiration, and an index combining both water capture and temperature reductions. Combinations of tall forbs, grasses and succulents simultaneously optimized a range of ecosystem performance measures, thus the main benefit of including all three groups was not to maximize any single process but to perform a variety of functions well. Ecosystem services from green roofs can be improved by planting certain life-form groups in combination, directly contributing to climate change mitigation and adaptation strategies. The strong performance by certain mixtures of life-forms, especially tall forbs, grasses and succulents, warrants further investigation into niche complementarity or facilitation as mechanisms governing biodiversity-ecosystem functioning relationships in green
Energy Technology Data Exchange (ETDEWEB)
Guasp, J
1972-07-01
The Green Function of the thermalization problem is studied in the secondary model case through the spatial Fourier transform. A relation between singularities and eigenvalues allows the determination of the analyticity dominion. The eigenvalue spectrum has a purely discrete part, laying on an interval of the imaginary axis of the K complex plane (the Fourier parameter), and another part, purely continuous, laying in the reminder of the imaginary axis. A correspondence between discrete eigenvalues and exponential modes of the Green Function, extemal properties for the eigenvalues and some remarkable properties of the eigenfunctions are established. (Author) 32 refs.
Recursive evaluation of space-time lattice Green's functions
International Nuclear Information System (INIS)
De Hon, Bastiaan P; Arnold, John M
2012-01-01
Up to a multiplicative constant, the lattice Green's function (LGF) as defined in condensed matter physics and lattice statistical mechanics is equivalent to the Z-domain counterpart of the finite-difference time-domain Green's function (GF) on a lattice. Expansion of a well-known integral representation for the LGF on a ν-dimensional hyper-cubic lattice in powers of Z −1 and application of the Chu–Vandermonde identity results in ν − 1 nested finite-sum representations for discrete space-time GFs. Due to severe numerical cancellations, these nested finite sums are of little practical use. For ν = 2, the finite sum may be evaluated in closed form in terms of a generalized hypergeometric function. For special lattice points, that representation simplifies considerably, while on the other hand the finite-difference stencil may be used to derive single-lattice-point second-order recurrence schemes for generating 2D discrete space-time GF time sequences on the fly. For arbitrary symbolic lattice points, Zeilberger's algorithm produces a third-order recurrence operator with polynomial coefficients of the sixth degree. The corresponding recurrence scheme constitutes the most efficient numerical method for the majority of lattice points, in spite of the fact that for explicit numeric lattice points the associated third-order recurrence operator is not the minimum recurrence operator. As regards the asymptotic bounds for the possible solutions to the recurrence scheme, Perron's theorem precludes factorial or exponential growth. Along horizontal lattices directions, rapid initial growth does occur, but poses no problems in augmented dynamic-range fixed precision arithmetic. By analysing long-distance wave propagation along a horizontal lattice direction, we have concluded that the chirp-up oscillations of the discrete space-time GF are the root cause of grid dispersion anisotropy. With each factor of ten increase in the lattice distance, one would have to roughly
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.
Calculation of three proposals in the framework of the Green Tax Battle
International Nuclear Information System (INIS)
Schroten, A.
2011-09-01
In the Green Tax Battle a team of professors, a team of professional accountants and a team of social and environmental organizations compete with each other to present the most effective and innovative proposal for a further greening of the tax system in the Netherlands. The emphasis is on commuter traffic. [nl
Functional Use Change in Green Spaces: A Case Study of Kirklareli Province
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.
Calculation of Monte Carlo importance functions for use in nuclear-well logging calculations
International Nuclear Information System (INIS)
Soran, P.D.; McKeon, D.C.; Booth, T.E.
1989-07-01
Importance sampling is essential to the timely solution of Monte Carlo nuclear-logging computer simulations. Achieving minimum variance (maximum precision) of a response in minimum computation time is one criteria for the choice of an importance function. Various methods for calculating importance functions will be presented, new methods investigated, and comparisons with porosity and density tools will be shown. 5 refs., 1 tab
Generating bessel functions in mie scattering calculations using continued fractions.
Lentz, W J
1976-03-01
A new method of generating the Bessel functions and ratios of Bessel functions necessary for Mie calculations is presented. Accuracy is improved while eliminating the need for extended precision word lengths or large storage capability. The algorithm uses a new technique of evaluating continued fractions that starts at the beginning rather than the tail and has a built-in error check. The continued fraction representations for both spherical Bessel functions and ratios of Bessel functions of consecutive order are presented.
Green's function for a neutral particle of spin 1/2 in a magnetic field
International Nuclear Information System (INIS)
Rodrigues, Rafael de Lima; Vaidya, Arvind Narayan
2001-12-01
Using the spectral theorema in context of Green's function in momentum space of neutrons in the magnetic field of a linear conductor with current the bound state energy spectrum and eigenfunctions are deduced. It's also pointed out that this problem present a new scenary of Green's function in non-relativistic quantum mechanics. (author)
Maci, S.; Neto, A.
2004-01-01
This second part of a two-paper sequence deals with the uniform asymptotic description of the Green's function of an infinite slot printed between two different homogeneous dielectric media. Starting from the magnetic current derived in Part I, the dyadic green's function is first formulated in
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.
Green's function method and its application to verification of diffusion models of GASFLOW code
International Nuclear Information System (INIS)
Xu, Z.; Travis, J.R.; Breitung, W.
2007-07-01
To validate the diffusion model and the aerosol particle model of the GASFLOW computer code, theoretical solutions of advection diffusion problems are developed by using the Green's function method. The work consists of a theory part and an application part. In the first part, the Green's functions of one-dimensional advection diffusion problems are solved in infinite, semi-infinite and finite domains with the Dirichlet, the Neumann and/or the Robin boundary conditions. Novel and effective image systems especially for the advection diffusion problems are made to find the Green's functions in a semi-infinite domain. Eigenfunction method is utilized to find the Green's functions in a bounded domain. In the case, key steps of a coordinate transform based on a concept of reversed time scale, a Laplace transform and an exponential transform are proposed to solve the Green's functions. Then the product rule of the multi-dimensional Green's functions is discussed in a Cartesian coordinate system. Based on the building blocks of one-dimensional Green's functions, the multi-dimensional Green's function solution can be constructed by applying the product rule. Green's function tables are summarized to facilitate the application of the Green's function. In the second part, the obtained Green's function solutions benchmark a series of validations to the diffusion model of gas species in continuous phase and the diffusion model of discrete aerosol particles in the GASFLOW code. Perfect agreements are obtained between the GASFLOW simulations and the Green's function solutions in case of the gas diffusion. Very good consistencies are found between the theoretical solutions of the advection diffusion equations and the numerical particle distributions in advective flows, when the drag force between the micron-sized particles and the conveying gas flow meets the Stokes' law about resistance. This situation is corresponding to a very small Reynolds number based on the particle
Euclidean scalar Green's functions near the black hole and black brane horizons
International Nuclear Information System (INIS)
Haba, Z
2009-01-01
We discuss approximations of the Riemannian geometry near the horizon. If a (D + 1)-dimensional manifold N has a bifurcate Killing horizon then we approximate N by a product of the two-dimensional Rindler space R 2 and a (D - 1)-dimensional Riemannian manifold M. We obtain approximate formulae for scalar Green's functions. We study the behavior of the Green's functions near the horizon and their dimensional reduction. We show that if M is compact then the Green's function near the horizon can be approximated by the Green's function of the two-dimensional quantum field theory. The correction term is exponentially small away from the horizon. We extend the results to black brane solutions of supergravity in 10 and 11 dimensions. The near-horizon geometry can be approximated by N=AdS p xS q . We discuss the Euclidean Green's functions on N and their behavior near the horizon.
Soil-structure interaction analysis by Green function
International Nuclear Information System (INIS)
Muto, Kiyoshi; Kobayashi, Toshio; Nakahara, Mitsuharu.
1985-01-01
Using the method of discretized Green function which had been suggested by the authors, the parametric study of the effects of base mat foundation thickness and soil stiffness were conducted. There was no upper structure effects from the response and reaction stress of the soil by employing different base mat foundation thicknesses. However, the response stress of base mat itself had considerable effect on the base mat foundation stress. The harder the soil, became larger accelerations, and smaller displacements on the upper structure. The upper structure lines of force were directed onto the soil. In the case of soft soil, the reaction soil stress were distributed evenly over the entire reactor building area. Common characteristics of all cases, in-plane shear deformation of the upper floor occured and in-plane acceleration and displacement at the center of the structure become larger. Also, the soil stresses around the shield wall of the base mat foundation became large cecause of the effect of the shield wall bending. (Kubozono, M.)
Estimation of Cumulative Absolute Velocity using Empirical Green's Function Method
International Nuclear Information System (INIS)
Park, Dong Hee; Yun, Kwan Hee; Chang, Chun Joong; Park, Se Moon
2009-01-01
In recognition of the needs to develop a new criterion for determining when the OBE (Operating Basis Earthquake) has been exceeded at nuclear power plants, Cumulative Absolute Velocity (CAV) was introduced by EPRI. The concept of CAV is the area accumulation with the values more than 0.025g occurred during every one second. The equation of the CAV is as follows. CAV = ∫ 0 max |a(t)|dt (1) t max = duration of record, a(t) = acceleration (>0.025g) Currently, the OBE exceedance criteria in Korea is Peak Ground Acceleration (PGA, PGA>0.1g). When Odesan earthquake (M L =4.8, January 20th, 2007) and Gyeongju earthquake (M L =3.4, June 2nd, 1999) were occurred, we have had already experiences of PGA greater than 0.1g that did not even cause any damage to the poorly-designed structures nearby. This moderate earthquake has motivated Korea to begin the use of the CAV for OBE exceedance criteria for NPPs. Because the present OBE level has proved itself to be a poor indicator for small-to-moderate earthquakes, for which the low OBE level can cause an inappropriate shut down the plant. A more serious possibility is that this scenario will become a reality at a very high level. Empirical Green's Function method was a simulation technique which can estimate the CAV value and it is hereby introduced
A Green function approach to superconductivity in nanofilms
Energy Technology Data Exchange (ETDEWEB)
Saniz, Rolando; Partoens, Bart; Peeters, Francois [Universiteit Antwerpen, Antwerpen (Belgium)
2012-07-01
We reformulate the BCS theory of superconductivity in the Green function framework in such a way that it is readily applied to inhomogeneous systems. We study here nanofilms and go beyond previous models in that we take into account the effects of confinement on electron-phonon coupling, as well as on the electron and phonon fields. We show that, contrary to what has been advanced in recent years, the increases of the density of states as the film thickness increases will tend to suppress the critical temperature, and not enhance it. Instead, it is the increase of the phonon modes with increasing film thickness that can lead to increases of the critical temperature above the bulk value. Further, we show that the multigap character of superconductivity in nanofilms will result in general in a condensate composed of subcondensates with different coherence lengths. This is in analogy with the very recent suggestion that different coherence lengths exist in two-gap superconductors such as MgB{sub 2}.
Green's function enriched Poisson solver for electrostatics in many-particle systems
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.
Replacing leads by self-energies using non-equilibrium Green's functions
International Nuclear Information System (INIS)
Michael, Fredrick; Johnson, M.D.
2003-01-01
Open quantum systems consist of semi-infinite leads which transport electrons to and from the device of interest. We show here that within the non-equilibrium Green's function technique for continuum systems, the leads can be replaced by simple c-number self-energies. Our starting point is an approach for continuum systems developed by Feuchtwang. The reformulation developed here is simpler to understand and carry out than the somewhat unwieldly manipulations typical in the Feuchtwang method. The self-energies turn out to have a limited variability: the retarded self-energy Σ r depends on the arbitrary choice of internal boundary conditions, but the non-equilibrium self-energy or scattering function Σ which determines transport is invariant for a broad class of boundary conditions. Expressed in terms of these self-energies, continuum non-equilibrium transport calculations take a particularly simple form similar to that developed for discrete systems
Application of the Green's function method to some nonlinear problems of an electron storage ring
International Nuclear Information System (INIS)
Kheifets, S.
1984-01-01
One of the most important characteristics of an electron storage ring is the size of the beam. However analytical calculations of beam size are beset with problems and the computational methods and programs which are used to overcome these are inadequate for all problems in which stochastic noise is an essential part. Two examples are, for an electron storage ring, beam-size evaluation including beam-beam interactions, and finding the beam size for a nonlinear machine. The method described should overcome some of the problems. It uses the Green's function method applied to the Fokker-Planck equation governing the distribution function in the phase space of particle motion. The new step is to consider the particle motion in two degrees of freedom rather than in one dimension. The technique is described fully and is then applied to a strong-focusing machine. (U.K.)
MODY - calculation of ordered structures by symmetry-adapted functions
Białas, Franciszek; Pytlik, Lucjan; Sikora, Wiesława
2016-01-01
In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.
Directory of Open Access Journals (Sweden)
Elena Grigoryeva
2011-02-01
Full Text Available The “green” topic follows the “youngsters”, which is quite natural for the Russian language.Traditionally these words put together sound slightly derogatory. However, “green” also means fresh, new and healthy.For Russia, and for Siberia in particular, “green” architecture does sound new and fresh. Forced by the anxious reality, we are addressing this topic intentionally. The ecological crisis, growing energy prices, water, air and food deficits… Alexander Rappaport, our regular author, writes: “ It has been tolerable until a certain time, but under transition to the global civilization, as the nature is destroyed, and swellings of megapolises expand incredibly fast, the size and the significance of all these problems may grow a hundredfold”.However, for this very severe Siberian reality the newness of “green” architecture may turn out to be well-forgotten old. A traditional Siberian house used to be built on principles of saving and environmental friendliness– one could not survive in Siberia otherwise.Probably, in our turbulent times, it is high time to fasten “green belts”. But we should keep from enthusiastic sticking of popular green labels or repainting of signboards into green color. We should avoid being drowned in paper formalities under “green” slogans. And we should prevent the Earth from turning into the planet “Kin-dza-dza”.
International Nuclear Information System (INIS)
Spinelly, J.; Mello, E.R. Bezerra de
2008-01-01
In this paper we investigate the vacuum polarization effects associated with quantum fermionic charged fields in a generalized (d+1)-dimensional cosmic string space-times considering the presence of a magnetic flux along the string. In order to develop this analysis we calculate a general expression for the respective Green function, valid for several different values of d, which is expressed in terms of a bispinor associated with the square of the Dirac operator. Adopting this result, we explicitly calculate the renormalized vacuum expectation values of the energy-momentum tensors, (T A B ) Ren. , associated with massless fields. Moreover, for specific values of the parameters which codify the cosmic string and the fractional part of the ratio of the magnetic flux by the quantum one, we were able to present in closed forms the bispinor and the respective Green function for massive fields.
Calculation of the Doppler broadening function using Fourier analysis
International Nuclear Information System (INIS)
Goncalves, Alessandro da Cruz
2010-01-01
An efficient and precise method for calculation of Doppler broadening function is very important to obtain average group microscopic cross sections, self shielding factors, resonance integrals and others reactor physics parameter. In this thesis two different methods for calculation of Doppler broadening function and interference term will be presented. The main method is based on a new integral form for Doppler broadening function ψ(x,ζ) which gives a mathematical interpretation of the approximation proposed by Bethe and Placzek, as the convolution of the Lorentzian function with a Gaussian function. This interpretation besides leading to a new integral form for ψ(x,ζ), enables to obtain a simple analytic solution for the Doppler broadening function. (author)
Calculation of parton fragmentation functions from jet calculus: gluon applications
International Nuclear Information System (INIS)
Lassila, K.E.; Ng, A.
1985-01-01
A method is presented for calculation of general parton fragmentation functions based on jet calculus plus meson and baryon wave functions. Results for gluon fragmentation into mesons and baryons are discussed and related to recent information on upsilon decay into gluons. The expressions derived can be used directly in e + e - cross section predictions and will need to be folded in with baryon parton distribution functions when used in p-barp collisions. (author)
On Green's function for 3-D wave-body interaction in a channel
DEFF Research Database (Denmark)
Xia, Jinzhu
1997-01-01
series of images is evaluated accurately based on an asmptotic analysis. It is demonstrated that the Green's function has a square-root singular behaviour due to the side walls when the wave frequency approaches one of the resonant frequencies. The numerical results for the Green's function has a square......An analytical and numerical study is presented for efficient evaluation of the Green's function that satisfies the linear free surface condition and the non-penetration condition on the channel bottomand the side walls. the formulation is based on the open-sea green's function and the complete......-root singular behaviour due to the side walls when the wave frequency approaches one of the resonant frequencies. The numerical results for the Green's funciton presented in the present paper are believed to have an absolute accuracy of 10-5....
International Nuclear Information System (INIS)
Yang Huatong
2007-01-01
Some exact identities connecting one- and two-particle Green's functions in the presence of spin-orbit coupling have been derived. These identities are similar to the Ward identity in usual quantum transport theory of electrons. A satisfying approximate calculation of the spin transport in spin-orbit coupling system should also preserve these identities, just as the Ward identities should be remained in the usual electronic transport theory
Particle-hole calculation of the longitudinal response function of 12C
International Nuclear Information System (INIS)
Dellafiore, A.; Lenz, F.; Brieva, F.A.
1985-01-01
The longitudinal response function of 12 C in the range of momentum transfers 200 MeV/c< or =q< or =550 MeV/c is calculated in the Tamm-Dancoff approximation. The particle-hole Green's function is evaluated by means of a doorway-state expansion. This method allows us to take into account finite-range residual interactions in the continuum, including exchange processes. At low momentum transfers, calculations agree qualitatively with the data. The data cannot be reproduced at momentum transfers around 450 MeV/c. This discrepancy can be accounted for neither by uncertainties in the residual interaction, nor by more complicated processes in the nuclear final states
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.
Massively parallel sparse matrix function calculations with NTPoly
Dawson, William; Nakajima, Takahito
2018-04-01
We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.
Stress-based fatigue assessment of major component in NPP using modified Green's function approach
International Nuclear Information System (INIS)
Ko, Han Ok; Jhung, Myung Jo; Choi, Jae Boong
2013-01-01
, FatiguePro has been installed. Most of FMS have used Green's function approach (GFA) to calculate the thermal stresses rapidly. In this method, thermal stresses can be directly calculated from the convolution integration on the coolant temperature history and Green's function. However, there is a maximum peak stress discrepancy between a conventional GFA and a detailed finite element method (FEM) which temperature- dependent material properties are used. If a conventional method is used in the fatigue evaluation, thermal stresses for various operating cycles may be calculated incorrectly and it may lead to an unreliable CUF estimation
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.
Green function iterative solution of ground state wave function for Yukawa potential
International Nuclear Information System (INIS)
Zhang Zhao
2003-01-01
The newly developed single trajectory quadrature method is applied to solve central potentials. First, based on the series expansion method an exact analytic solution of the ground state for Hulthen potential and an approximate solution for Yukawa potential are obtained respectively. Second, the newly developed iterative method based on Green function defined by quadratures along the single trajectory is applied to solve Yukawa potential using the Coulomb solution and Hulthen solution as the trial functions respectively. The results show that a more proper choice of the trial function will give a better convergence. To further improve the convergence the iterative method is combined with the variational method to solve the ground state wave function for Yukawa potential, using variational solutions of the Coulomb and Hulthen potentials as the trial functions. The results give much better convergence. Finally, the obtained critical screen coefficient is applied to discuss the dissociate temperature of J/ψ in high temperature QGP
Empirical Green's function analysis: Taking the next step
Hough, S.E.
1997-01-01
An extension of the empirical Green's function (EGF) method is presented that involves determination of source parameters using standard EGF deconvolution, followed by inversion for a common attenuation parameter for a set of colocated events. Recordings of three or more colocated events can thus be used to constrain a single path attenuation estimate. I apply this method to recordings from the 1995-1996 Ridgecrest, California, earthquake sequence; I analyze four clusters consisting of 13 total events with magnitudes between 2.6 and 4.9. I first obtain corner frequencies, which are used to infer Brune stress drop estimates. I obtain stress drop values of 0.3-53 MPa (with all but one between 0.3 and 11 MPa), with no resolved increase of stress drop with moment. With the corner frequencies constrained, the inferred attenuation parameters are very consistent; they imply an average shear wave quality factor of approximately 20-25 for alluvial sediments within the Indian Wells Valley. Although the resultant spectral fitting (using corner frequency and ??) is good, the residuals are consistent among the clusters analyzed. Their spectral shape is similar to the the theoretical one-dimensional response of a layered low-velocity structure in the valley (an absolute site response cannot be determined by this method, because of an ambiguity between absolute response and source spectral amplitudes). I show that even this subtle site response can significantly bias estimates of corner frequency and ??, if it is ignored in an inversion for only source and path effects. The multiple-EGF method presented in this paper is analogous to a joint inversion for source, path, and site effects; the use of colocated sets of earthquakes appears to offer significant advantages in improving resolution of all three estimates, especially if data are from a single site or sites with similar site response.
International Nuclear Information System (INIS)
Erpenbeck, J.J.
1987-01-01
We apply the so-called ''synthetic'' nonequilibrium molecular-dynamics method to the calculation of the self-diffusion constant of a Lennard-Jones fluid at a number density of 0.85/σ 3 and a temperature of 1.08 epsilon-c/k/sub B/ (where epsilon-c and σ are the energy and length parameters of the potential and k/sub B/ is the Boltzmann constant). By comparing with the Green-Kubo calculation for the same state of the system and for the same number of particles, N, we find the latter calculation to yield more precise values of the self-diffusion constant for a given number of molecular-dynamics time steps. Even at small values of the diffusion current, a nontrivial time is needed for the nonequilibrium calculation to reach the steady state. For larger values of the driving force, the steady-state flow appears to become unstable and evidence of a secondary flow pattern is presented. The presence of these instabilities acts as a limit to the range of the driving force for which the steady-state method can be applied. With increasing N the range of stable values of the diffusion current density decreases. For the Green-Kubo calculations, the N dependence of the self-diffusion constant is found to be anomalous for N = 108, with the 1/N dependence only exhibited for at least 500 particles. The nonequilibrium results, while approximately independent of N for 108 and 500 particles, are found to have a similar anomalous N dependence when we extend the calculations to 1372 particles, thereby bringing the Green-Kubo and nonequilibrium results into agreement in the large-system limit
Current experience concerning Romanian green certificates market functioning
International Nuclear Information System (INIS)
Vladescu, Gherghina; Lupului, Luminita; Vasilevschi, Constantin; Ghinea, Smaranda
2006-01-01
The renewable energy sources are promoted by their beneficial use, namely: - diversification of energy sources for producing electric power; - reduction of pollution produced by fossil fuel burning; - reduction of gas releases producing the greenhouse effects, etc. Currently, most of the renewable energy sources cannot concur on electric power free market because of the high costs of implied investments. To ensure an efficient use of renewable energy sources in electricity production and to maintain the installations implied on the electric power market, it is necessary to implement a system able to produce an output greater than that obtained from electric energy selling. The Romanian Government chose to promote the electric energy production by renewable energy sources by using the green certificate trading system. This system ensures the progress in developing the technologies employed in electric energy production from renewable energy sources and, at the same time the costs implied by their promotion can be adjusted by market mechanisms what will reduce the effects upon the electric energy consumers. The paper presents the legislation frame existing in Romania for promoting the electric energy produced from renewable energy sources, the green certificate trading system applied in Romania, as well as, the role shared by the entities implied in operation and development of the system. In November 2005, a first transaction with green certificates on controlled green certificate market in Romania took place. Analyzed is the evolution of the green certificate market registered so far from its inception, as well as, the lessons learned so far from the experience acquired
Green's function approach to the Kondo effect in nanosized quantum corrals
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.
Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures
International Nuclear Information System (INIS)
Lee, Hyewon; Cheong, S.W.; Kim, Bog G.
2015-01-01
We have studied the properties of SnO 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 6 containing perovskites. We also have expended the hybrid density functional calculation to the ASnO 3 /A'SnO 3 system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO 6 containing oxide materials based on first principles calculation. - Graphical abstract: (a) Structure of ASnO 3 for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO 6 octahedrons are plotted as polyhedron. (b) Band gap of ASnO 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 3 /A'SnO 3 superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO 3 , [001] ordered superlattices, and [111] ordered superlattices of ASnO 3 /A'SnO 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 3 and ASnO 3 /A'SnO 3 . • The band gap of ASnO 3 using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap
Use of Green's functions in the numerical solution of two-point boundary value problems
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.
Green's functions in Bianchi type-I spaces. Relation between Minkowski and Euclidean approaches
International Nuclear Information System (INIS)
Bukhbinder, I.L.; Kirillova, E.N.
1988-01-01
A theory is considered for a free scalar field with a conformal connection in a curved space-time with a Bianchi type-I metric. A representation is obtained for the Green's function G∼ in in in the form of an integral of a Schwinger-DeWitt kernel along a contour in a plane of complex-valued proper time. It is shown how as transition may be accomplished from Green's functions in space with the Euclidean signature to Green's functions in space with Minkowski signature and vice versa
Scalar Green's functions in an Euclidean space with a conical-type line singularity
International Nuclear Information System (INIS)
Guimaraes, M.E.X.; Linet, B.
1994-01-01
In an Euclidean space with a conical-type line singularity, we determine the Green's function for a charged massive scalar field interacting with a magnetic flux running through the line singularity. We give an integral expression of the Green's function and a local form in the neighbourhood of the point source, where it is the sum of the usual Green's function in Euclidean space and a regular term. As an application, we derive the vacuum energy-momentum tensor in the massless case for an arbitrary magnetic flux. (orig.)
International Nuclear Information System (INIS)
Rinaldi, Massimiliano
2007-01-01
We consider Green's functions associated to a scalar field propagating on a curved, ultrastatic background, in the presence of modified dispersion relations. The usual proper-time DeWitt-Schwinger procedure to obtain a series representation of Green's functions is doomed to failure because of higher order spatial derivatives in the Klein-Gordon operator. We show how to overcome this difficulty by considering a preferred frame, associated to a unit timelike vector. With respect to this frame, we can express Green's functions as an integral over all frequencies of a space-dependent function. The latter can be expanded in momentum space, as a series with geometric coefficients similar to the DeWitt-Schwinger ones. By integrating over all frequencies, we finally find the expansion of Green's function up to four derivatives of the metric tensor. The relation with the proper-time formalism is also discussed
General Retarded Contact Self-energies in and beyond the Non-equilibrium Green's Functions Method
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.
International Nuclear Information System (INIS)
Censor, Dan
2010-01-01
Identifying invariance properties helps in simplifying calculations and consolidating concepts. Presently the Special Relativistic invariance of dispersion relations and their associated scalar wave operators is investigated for general dispersive homogeneous linear media. Invariance properties of the four-dimensional Fourier-transform integrals is demonstrated, from which the invariance of the scalar Green-function is inferred. Dispersion relations and the associated group velocities feature in Hamiltonian ray tracing theory. The derivation of group velocities for moving media from the dispersion relation for these media at rest is discussed. It is verified that the group velocity concept satisfies the relativistic velocity-addition formula. In this respect it is considered to be 'real', i.e., substantial, physically measurable, and not merely a mathematical artifact. Conversely, if we assume the group velocity to be substantial, it follows that the dispersion relation must be a relativistic invariant. (orig.)
Further Stable methods for the calculation of partition functions
International Nuclear Information System (INIS)
Wilson, B G; Gilleron, F; Pain, J
2007-01-01
The extension to recursion over holes of the Gilleron and Pain method for calculating partition functions of a canonical ensemble of non-interacting bound electrons is presented as well as a generalization for the efficient computation of collisional line broadening
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
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.
Tsunami excitation by inland/coastal earthquakes: the Green function approach
Directory of Open Access Journals (Sweden)
T. B. Yanovskaya
2003-01-01
Full Text Available In the framework of the linear theory, the representation theorem is derived for an incompressible liquid layer with a boundary of arbitrary shape and in a homogeneous gravity field. In addition, the asymptotic representation for the Green function, in a layer of constant thickness is obtained. The validity of the approach for the calculation of the tsunami wavefield based on the Green function technique is verified comparing the results with those obtained from the modal theory, for a liquid layer of infinite horizontal dimensions. The Green function approach is preferable for the estimation of the excitation spectra, since in the case of an infinite liquid layer it leads to simple analytical expressions. From this analysis it is easy to describe the peculiarities of tsunami excitation by different sources. The method is extended to the excitation of tsunami in a semiinfinite layer with a sloping boundary. Numerical modelling of the tsunami wavefield, excited by point sources at different distances from the coastline, shows that when the source is located at a distance from the coastline equal or larger than the source depth, the shore presence does not affect the excitation of the tsunami. When the source is moved towards thecoastline, the low frequency content in the excitation spectrum ecreases, while the high frequencies content increases dramatically. The maximum of the excitation spectra from inland sources, located at a distance from the shore like the source depth, becomes less than 10% of that radiated if the same source is located in the open ocean. The effect of the finiteness of the source is also studied and the excitation spectrum is obtained by integration over the fault area. Numerical modelling of the excitation spectra for different source models shows that, for a given seismic moment, the spectral level, as well as the maximum value of the spectra, decreases with increasing fault size. When the sources are located in the
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.
Cleary, David A.
2014-01-01
The usefulness of the JANAF tables is demonstrated with specific equilibrium calculations. An emphasis is placed on the nature of standard chemical potential calculations. Also, the use of the JANAF tables for calculating partition functions is examined. In the partition function calculations, the importance of the zero of energy is highlighted.
Actuarial values calculated using the incomplete Gamma function
Directory of Open Access Journals (Sweden)
Giovanni Mingari Scarpello
2013-03-01
Full Text Available The complete expectation-of-life for a person and the actuarial present value of continuous life annuities are defined by integrals. In all of them at least one of the factors is a survival function value ratio. If de Moivre’s law of mortality is chosen, such integrals can easily be evaluated; but if the Makeham survival function is adopted, they are used to be calculated numerically. For the above actuarial figures, closed form integrations are hereafter provided by means of the incomplete Gamma function.
Development of multi-functional streetscape green infrastructure using a performance index approach
Czech Academy of Sciences Publication Activity Database
Tiwary, A.; Williams, L. D.; Heidrich, O.; Namdeo, A.; Bandaru, V.; Calfapietra, Carlo
2016-01-01
Roč. 208, jan (2016), s. 209-220 ISSN 0269-7491 Institutional support: RVO:67179843 Keywords : Green infrastructure * Multi-functional * Pollution * Performance index * Streetscape Subject RIV: EH - Ecology, Behaviour Impact factor: 5.099, year: 2016
International Nuclear Information System (INIS)
Dorning, J.
1981-01-01
The research and development over the past eight years on local Green's function methods for the high-accuracy, high-efficiency numerical solution of nuclear engineering problems is reviewed. The basic concepts and key ideas are presented by starting with an expository review of the original fully two-dimensional local Green's function methods developed for neutron diffusion and heat conduction, and continuing through the progressively more complicated and more efficient nodal Green's function methods for neutron diffusion, heat conduction and neutron transport to establish the background for the recent development of Green's function methods in computational fluid mechanics. Some of the impressive numerical results obtained via these classes of methods for nuclear engineering problems are briefly summarized. Finally, speculations are proffered on future directions in which the development of these types of methods in fluid mechanics and other areas might lead. (orig.) [de
Sum-over-histories representation for the causal Green function of free scalar field theory
International Nuclear Information System (INIS)
Rudolph, O.
1993-10-01
A set of Green functions G α (x-y), α element of [0, 2π], for free scalar field theory is introduced, varying between the Hadamard Green function Δ 1 (x-y) triple bond 0vertical stroke {φ(x), φ(y)}vertical stroke 0> and the causal Green function G π (x-y)=iΔ(x-y) triple bond [φ(x), φ(y)]. For every α element of [0, 2π] a path-integral representation for G α is obtained both in the configuration space and in the phase space of the classical relativistic particle. Especially setting α=π a sum-over-histories representation for the causal Green function is obtained. Furthermore using BRST theory an alternative path-integral representation for G α is presented. From these path integral representations the composition laws for the G α 's are derived using a modified path decomposition expansion. (orig.)
Vector Green's function algorithm for radiative transfer in plane-parallel atmosphere
Energy Technology Data Exchange (ETDEWEB)
Qin Yi [School of Physics, University of New South Wales (Australia)]. E-mail: yi.qin@csiro.au; Box, Michael A. [School of Physics, University of New South Wales (Australia)
2006-01-15
Green's function is a widely used approach for boundary value problems. In problems related to radiative transfer, Green's function has been found to be useful in land, ocean and atmosphere remote sensing. It is also a key element in higher order perturbation theory. This paper presents an explicit expression of the Green's function, in terms of the source and radiation field variables, for a plane-parallel atmosphere with either vacuum boundaries or a reflecting (BRDF) surface. Full polarization state is considered but the algorithm has been developed in such way that it can be easily reduced to solve scalar radiative transfer problems, which makes it possible to implement a single set of code for computing both the scalar and the vector Green's function.
Vector Green's function algorithm for radiative transfer in plane-parallel atmosphere
International Nuclear Information System (INIS)
Qin Yi; Box, Michael A.
2006-01-01
Green's function is a widely used approach for boundary value problems. In problems related to radiative transfer, Green's function has been found to be useful in land, ocean and atmosphere remote sensing. It is also a key element in higher order perturbation theory. This paper presents an explicit expression of the Green's function, in terms of the source and radiation field variables, for a plane-parallel atmosphere with either vacuum boundaries or a reflecting (BRDF) surface. Full polarization state is considered but the algorithm has been developed in such way that it can be easily reduced to solve scalar radiative transfer problems, which makes it possible to implement a single set of code for computing both the scalar and the vector Green's function
A relationship between scalar Green functions on hyperbolic and Euclidean Rindler spaces
International Nuclear Information System (INIS)
Haba, Z
2007-01-01
We derive a formula connecting in any dimension the Green function on the (D + 1)-dimensional Euclidean Rindler space and the one for a minimally coupled scalar field with a mass m in the D-dimensional hyperbolic space. The relation takes a simple form in the momentum space where the Green functions are equal at the momenta (p 0 , p) for Rindler and (m,p-hat) for hyperbolic space with a simple additive relation between the squares of the mass and the momenta. The formula has applications to finite temperature Green functions, Green functions on the cone and on the (compactified) Milne spacetime. Analytic continuations and interacting quantum fields are briefly discussed
Green functions in a super self-dual Yang-Mills background
International Nuclear Information System (INIS)
McArthur, I.N.
1984-01-01
In euclidean supersymmetric theories of chiral superfields and vector superfields coupled to a super-self-dual Yang-Mills background, we define Green functions for the Laplace-type differential operators which are obtained from the quadratic parot the action. These Green functions are expressed in terms of the Green function on the space of right chiral superfields, and an explicit expression for the right chiral Green function in the fundamental representation of an SU(n) gauge group is presented using the supersymmetric version of the ADHM formalism. The superfield kernels associated with the Laplace-type operators are used to obtain the one-loop quantum corrections to the super-self-dual Yang-Mills action, and also to provide a superfield version of the super-index theorems for the components of chiral superfields in a self-dual background. (orig.)
International Nuclear Information System (INIS)
Schulze-Halberg, Axel
2010-01-01
We study Green's functions of the generalized Sturm-Liouville problems that are related to each other by Darboux -equivalently, supersymmetrical - transformations. We establish an explicit relation between the corresponding Green's functions and derive a simple formula for their trace. The class of equations considered here includes the conventional Schroedinger equation and generalizations, such as for position-dependent mass and with linearly energy-dependent potential, as well as the stationary Fokker-Planck equation.
Directory of Open Access Journals (Sweden)
Roman Urban
2004-12-01
Full Text Available We consider the Green functions for second-order left-invariant differential operators on homogeneous manifolds of negative curvature, being a semi-direct product of a nilpotent Lie group $N$ and $A=mathbb{R}^+$. We obtain estimates for mixed derivatives of the Green functions both in the coercive and non-coercive case. The current paper completes the previous results obtained by the author in a series of papers [14,15,16,19].
Green's functions for a graphene sheet and quantum dot in a normal magnetic field
International Nuclear Information System (INIS)
Horing, Norman J Morgenstern; Liu, S Y
2009-01-01
This paper is concerned with the derivation of the retarded Green's function for a two-dimensional graphene layer in a perpendicular magnetic field in two explicit, analytic forms, which we employ in obtaining a closed-form solution for the Green's function of a tightly confined magnetized graphene quantum dot. The dot is represented by a δ (2) (r)-potential well and the system is subject to Landau quantization in the normal magnetic field
A Monte Carlo Green's function method for three-dimensional neutron transport
International Nuclear Information System (INIS)
Gamino, R.G.; Brown, F.B.; Mendelson, M.R.
1992-01-01
This paper describes a Monte Carlo transport kernel capability, which has recently been incorporated into the RACER continuous-energy Monte Carlo code. The kernels represent a Green's function method for neutron transport from a fixed-source volume out to a particular volume of interest. This method is very powerful transport technique. Also, since kernels are evaluated numerically by Monte Carlo, the problem geometry can be arbitrarily complex, yet exact. This method is intended for problems where an ex-core neutron response must be determined for a variety of reactor conditions. Two examples are ex-core neutron detector response and vessel critical weld fast flux. The response is expressed in terms of neutron transport kernels weighted by a core fission source distribution. In these types of calculations, the response must be computed for hundreds of source distributions, but the kernels only need to be calculated once. The advance described in this paper is that the kernels are generated with a highly accurate three-dimensional Monte Carlo transport calculation instead of an approximate method such as line-of-sight attenuation theory or a synthesized three-dimensional discrete ordinates solution
Irreducible Greens' Functions method in the theory of highly correlated systems
International Nuclear Information System (INIS)
Kuzemsky, A.L.
1994-09-01
The self-consistent theory of the correlation effects in Highly Correlated Systems (HCS) is presented. The novel Irreducible Green's Function (IGF) method is discussed in detail for the Hubbard model and random Hubbard model. The interpolation solution for the quasiparticle spectrum, which is valid for both the atomic and band limit is obtained. The (IGF) method permits to calculate the quasiparticle spectra of many-particle systems with the complicated spectra and strong interaction in a very natural and compact way. The essence of the method deeply related to the notion of the Generalized Mean Fields (GMF), which determine the elastic scattering corrections. The inelastic scattering corrections leads to the damping of the quasiparticles and are the main topic of the present consideration. The calculation of the damping has been done in a self-consistent way for both limits. For the random Hubbard model the weak coupling case has been considered and the self-energy operator has been calculated using the combination of the IGF method and Coherent Potential Approximation (CPA). The other applications of the method to the s-f model, Anderson model, Heisenberg antiferromagnet, electron-phonon interaction models and quasiparticle tunneling are discussed briefly. (author). 79 refs
Directory of Open Access Journals (Sweden)
Cariou A.
2006-11-01
Full Text Available Cet article est le prolongement de deux publications dejà parues dans cette revue [I] [5]. On rappelle que le calcul de la résistance de vague d'une carène par éléments finis sur un ouvert borné nécessite la connaissance de la fonction de Green du problème à grande distance. Cette fonction est très difficile à calculer par une intégration numérique classique. Dans ce qui suit on rappelle donc les résultats et les méthodes des précédents articles et on achève la justification d'une méthode asymptotique pour le calcul de la fonction de Green. This article is the second of two already published in this journal. The wave resistance of a hull is calculated by finite elements on a bounded domain. For this, the Green function of the problem atgreat distance must be known. It is very difficult to calculate this function by a conventional numerical integration. This article reviews the results and methods of the preceding articles, and an asymptotic method for colculating the Green function ïs justified.
Development of thermal stress screening method. Application of green function method
International Nuclear Information System (INIS)
Furuhashi, Ichiro; Shibamoto, Hiroshi; Kasahara, Naoto
2004-01-01
This work was achieved for the development of the screening method of thermal transient stresses in FBR components. We proposed an approximation method for evaluations of thermal stress under variable heat transfer coefficients (non-linear problems) using the Green functions of thermal stresses with constant heat transfer coefficients (linear problems). Detailed thermal stress analyses provided Green functions for a skirt structure and a tube-sheet of Intermediate Heat Exchanger. The upper bound Green functions were obtained by the analyses using those upper bound heat transfer coefficients. The medium and the lower bound Green functions were got by the analyses of those under medium and the lower bound heat transfer coefficients. Conventional evaluations utilized the upper bound Green functions. On the other hand, we proposed a new evaluation method by using the upper bound, medium and the lower bound Green functions. The comparison of above results gave the results as follows. The conventional evaluations were conservative and appropriate for the cases under one fluid thermal transient structure such as the skirt. The conventional evaluations were generally conservative for the complicated structures under two or more fluids thermal transients such as the tube-sheet. But the danger locations could exists for the complicated structures under two or more fluids transients, namely the conventional evaluations were non-conservative. The proposed evaluations gave good estimations for these complicated structures. Though above results, we have made the basic documents of the screening method of thermal transient stresses using the conventional method and the new method. (author)
Molecular structures from density functional calculations with simulated annealing
International Nuclear Information System (INIS)
Jones, R.O.
1991-01-01
The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)
Surface regulated arsenenes as Dirac materials: From density functional calculations
International Nuclear Information System (INIS)
Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu
2017-01-01
Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.
A J matrix engine for density functional theory calculations
International Nuclear Information System (INIS)
White, C.A.; Head-Gordon, M.
1996-01-01
We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics
Phonon conductivity and relaxation rate in solids with disturbances by the Green function method
International Nuclear Information System (INIS)
Singh, M.
1980-09-01
In this present article we have established an expression for the temperature dependence of the lattice thermal conductivity of solids with harmonic disturbances. The relaxation rate for scattering of phonons with point defect is also derived. We will apply the Kubo-correlation function formalism for the thermal conductivity, and the double time temperature dependent Green function technique for the evaluation of correlation functions
Ambient Noise Green's Function Simulation of Long-Period Ground Motions for Reverse Faulting
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
Derivation of Green's function of a spin Calogero-Sutherland model by Uglov's method
International Nuclear Information System (INIS)
Nakai, Ryota; Kato, Yusuke
2009-01-01
The hole propagator of a spin 1/2 Calogero-Sutherland model is derived using Uglov's method, which maps the exact eigenfunctions of the model, called the Yangian Gelfand-Zetlin basis, to a limit of Macdonald polynomials (gl 2 -Jack polynomials). To apply this mapping method to the calculation of 1-particle Green's function, we confirm that the sum of the field annihilation operator ψ u + ψ ↓ on a Yangian Gelfand-Zetlin basis is transformed to the field annihilation operator ψ on gl 2 -Jack polynomials by the mapping. The resultant expression for the hole propagator for a finite-size system is written in terms of renormalized momenta and spin of quasi-holes, and the expression in the thermodynamic limit coincides with the earlier result derived by another method. We also discuss the singularity of the spectral function for a specific coupling parameter where the hole propagator of the spin Calogero-Sutherland model becomes equivalent to the dynamical colour correlation function of an SU(3) Haldane-Shastry model
Off-gas treatment carbon footprint calculator : form and function
Energy Technology Data Exchange (ETDEWEB)
Kessell, L. [Good EarthKeeping Organization Inc., Corona, CA (United States); Squire, J.; Crosby, K. [Haley and Aldrich Inc., Boston, MA (United States)
2008-07-01
Carbon footprinting is the measurement of the impact on the environment in terms of the amount of greenhouse gases produced, measured in units of carbon dioxide released directly and indirectly by an individual, organization, process, event or product. This presentation discussed an off-gas treatment carbon footprint calculator. The presentation provided a review of off-gas treatment technologies and presented a carbon footprint model. The model included: form and function; parameters; assumptions; calculations; and off-gas treatment applications. Parameters of the model included greenhouse gases listed in the Kyoto Protocol to the United Nations Framework Convention on Climate Change, such as carbon dioxide, methane, nitrous oxide, sulfur hexafluoride, hydrofluorocarbons, and perfluorocarbons. Assumptions of the model included stationary combustion emissions; mobile combustion emissions; indirect emissions; physical or chemical processing emissions; fugitive emissions; and de minimus emissions. The presentation also examined resource conservation and discussed three greenhouse gas footprint case studies. It was concluded that the model involved a calculator with standard calculations with clearly defined assumptions with boundaries. tabs., figs.
Bi-conformal symmetry and static Green functions in the Schwarzschild-Tangherlini spacetimes
International Nuclear Information System (INIS)
Frolov, Valeri P.; Zelnikov, Andrei
2015-01-01
We study a static massless minimally coupled scalar field created by a source in a static D-dimensional spacetime. We demonstrate that the corresponding equation for this field is invariant under a special transformation of the background metric. This transformation consists of the static conformal transformation of the spatial part of the metric accompanied by a properly chosen transformation of the red-shift factor. Both transformations are determined by one function Ω of the spatial coordinates. We show that in a case of higher dimensional spherically symmetric black holes one can find such a bi-conformal transformation that the symmetry of the D-dimensional metric is enhanced after its application. Namely, the metric becomes a direct sum of the metric on a unit sphere and the metric of 2D anti-de Sitter space. The method of the heat kernels is used to find the Green function in this new space, which allows one, after dimensional reduction, to obtain a static Green function in the original space of the static black hole. The general useful representation of static Green functions is obtained in the Schwarzschild-Tangherlini spacetimes of arbitrary dimension. The exact explicit expressions for the static Green functions are obtained in such metrics for D<6. It is shown that in the four dimensional case the corresponding Green function coincides with the Copson solution.
Calculation of hadronic part of photon structure function in QCD
International Nuclear Information System (INIS)
Gorskij, A.S.; Ioffe, B.L.; Oganesyan, A.G.; Khodzhamiryan, A.Yu.
1989-01-01
The photon structure function in QCD in the intermediate region of the Bjorken variable 0.2 2 /2pq, where q 2 is the hard photon virtuality, p is the soft photon momentum) is calculated. It is shown that without introduction of fitting parameters the experimental data can be described in the range 3GeV 2 ≤Q 2 2 /Q 2 =-q 2 /not taking account for the leading logarithmic corrections. It is demonstrated that the corrections proportional to μ ν 2 > to the hard photon scattering amplitude on the longitudinal soft photon and to the Callan-Gross relation vanish. 16 refs.; 6 figs
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.
Green tea effects on cognition, mood and human brain function: A systematic review.
Mancini, Edele; Beglinger, Christoph; Drewe, Jürgen; Zanchi, Davide; Lang, Undine E; Borgwardt, Stefan
2017-10-15
Green tea (Camellia sinensis) is a beverage consumed for thousands of years. Numerous claims about the benefits of its consumption were stated and investigated. As green tea is experiencing a surge in popularity in Western culture and as millions of people all over the world drink it every day, it is relevant to understand its effects on the human brain. To assess the current state of knowledge in the literature regarding the effects of green tea or green tea extracts, l-theanine and epigallocatechin gallate both components of green tea-on general neuropsychology, on the sub-category cognition and on brain functions in humans. We systematically searched on PubMed database and selected studies by predefined eligibility criteria. We then assessed their quality and extracted data. We structured our effort according to the PRISMA statement. We reviewed and assessed 21 studies, 4 of which were randomised controlled trials, 12 cross-over studies (both assessed with an adapted version of the DELPHI-list), 4 were cross-sectional studies and one was a cohort study (both assessed with an adapted version of the Newcastle-Ottawa assessment scale). The average study quality as appraised by means of the DELPHI-list was good (8.06/9); the studies evaluated with the Newcastle-Ottawa-scale were also good (6.7/9). The reviewed studies presented evidence that green tea influences psychopathological symptoms (e.g. reduction of anxiety), cognition (e.g. benefits in memory and attention) and brain function (e.g. activation of working memory seen in functional MRI). The effects of green tea cannot be attributed to a single constituent of the beverage. This is exemplified in the finding that beneficial green tea effects on cognition are observed under the combined influence of both caffeine and l-theanine, whereas separate administration of either substance was found to have a lesser impact. Copyright © 2017. Published by Elsevier GmbH.
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.
On the Reliability of Source Time Functions Estimated Using Empirical Green's Function Methods
Gallegos, A. C.; Xie, J.; Suarez Salas, L.
2017-12-01
The Empirical Green's Function (EGF) method (Hartzell, 1978) has been widely used to extract source time functions (STFs). In this method, seismograms generated by collocated events with different magnitudes are deconvolved. Under a fundamental assumption that the STF of the small event is a delta function, the deconvolved Relative Source Time Function (RSTF) yields the large event's STF. While this assumption can be empirically justified by examination of differences in event size and frequency content of the seismograms, there can be a lack of rigorous justification of the assumption. In practice, a small event might have a finite duration when the RSTF is retrieved and interpreted as the large event STF with a bias. In this study, we rigorously analyze this bias using synthetic waveforms generated by convolving a realistic Green's function waveform with pairs of finite-duration triangular or parabolic STFs. The RSTFs are found using a time-domain based matrix deconvolution. We find when the STFs of smaller events are finite, the RSTFs are a series of narrow non-physical spikes. Interpreting these RSTFs as a series of high-frequency source radiations would be very misleading. The only reliable and unambiguous information we can retrieve from these RSTFs is the difference in durations and the moment ratio of the two STFs. We can apply a Tikhonov smoothing to obtain a single-pulse RSTF, but its duration is dependent on the choice of weighting, which may be subjective. We then test the Multi-Channel Deconvolution (MCD) method (Plourde & Bostock, 2017) which assumes that both STFs have finite durations to be solved for. A concern about the MCD method is that the number of unknown parameters is larger, which would tend to make the problem rank-deficient. Because the kernel matrix is dependent on the STFs to be solved for under a positivity constraint, we can only estimate the rank-deficiency with a semi-empirical approach. Based on the results so far, we find that the
Discrete Green's Theorem, Green's Functions and Stable Radiative FDTD Boundary Conditions
Arnold, J.M.; Hon, de B.P.
2007-01-01
We propose a radiative boundary condition for the discrete-grid formulation of Helmholtz’ equation, based on rational approximation in the frequency domain of a Green’s function for the discretised system. This boundary condition is free from instabilities.
Strict calculation of electron energy distribution functions in inhomogeneous plasmas
International Nuclear Information System (INIS)
Winkler, R.
1996-01-01
It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)
Effects of self-consistency in a Green's function description of saturation in nuclear matter
International Nuclear Information System (INIS)
Dewulf, Y.; Neck, D. van; Waroquier, M.
2002-01-01
The binding energy in nuclear matter is evaluated within the framework of self-consistent Green's function theory, using a realistic nucleon-nucleon interaction. The two-body dynamics is solved at the level of summing particle-particle and hole-hole ladders. We go beyond the on-shell approximation and use intermediary propagators with a discrete-pole structure. A three-pole approximation is used, which provides a good representation of the quasiparticle excitations, as well as reproducing the zeroth- and first-order energy-weighted moments in both the nucleon removal and addition domains of the spectral function. Results for the binding energy are practically independent of the details of the discretization scheme. The main effect of the increased self-consistency is to introduce an additional density dependence, which causes a shift towards lower densities and smaller binding energies, as compared to a (continuous choice) Brueckner calculation with the same interaction. Particle number conservation and the Hugenholz-Van Hove theorem are satisfied with reasonable accuracy
Genus one super-Green function revisited and superstring amplitudes with non-maximal supersymmetry
International Nuclear Information System (INIS)
Itoyama, H.; Yano, Kohei
2016-01-01
We reexamine genus one super-Green functions with general boundary conditions twisted by (α,β) for (σ,τ) directions in the eigenmode expansion and derive expressions as infinite series of hypergeometric functions. Using these, we compute one-loop superstring amplitudes with non-maximal supersymmetry, taking the example of massless vector emissions of open string type I Z 2 orbifold
International Nuclear Information System (INIS)
Freed, K.F.; Herman, M.F.; Yeager, D.L.
1980-01-01
A description is provided of the common conceptual origins of many-body equations of motion and Green's function methods in Liouville operator formulations of the quantum mechanics of atomic and molecular electronic structure. Numerical evidence is provided to show the inadequacies of the traditional strictly perturbative approaches to these methods. Nonperturbative methods are introduced by analogy with techniques developed for handling large configuration interaction calculations and by evaluating individual matrix elements to higher accuracy. The important role of higher excitations is exhibited by the numerical calculations, and explicit comparisons are made between converged equations of motion and configuration interaction calculations for systems where a fundamental theorem requires the equality of the energy differences produced by these different approaches. (Auth.)
Finite medium Green's function solutions to nuclide transport in porous media
International Nuclear Information System (INIS)
Oston, S.G.
1979-01-01
Current analytical techniques for predicting the transport of nuclides in porous materials center on the Green's function approach - i.e., determining the response characteristics of a geologic pathway to an impulse function input. To data, the analyses all have set the boundary conditions needed to solve the 1-D transport equation as though each pathway were infinite in length. The purpose of this work is to critically examine the effect that this infinite pathway assumption has on Green's function models of nuclide transport in porous media. The work described herein has directly attacked the more difficult problem of obtaining suitable Green's functions for finite pathways whose dimensions, in fact, may not be much greater than the diffusion length. Two different finite media Green's functions describing the nuclide mass flux have been determined, depending on whether the pathway is terminated by a high or a low flow resistance at the outlet end. Pulse shapes and peak amplitudes have been computed for each Green's function over a wide range of geohydrologic parameters. These results have been compared to both infinite and semi-infinite medium solutions. It was found that predicted pulse shapes are quite sensitive to selection of a Green's function model for short pathways only. For long pathways all models tend toward a symmetric Gaussian flux-time history at the outlet. Thus, the results of our previous waste transport studies using the infinite pathway assumption are still generally valid because they always included at least one long pathway. It was also found that finite medium models offer some unique computational advantages for evaluating nuclide transport in a series of connecting pathways
Calculation of nondiffused proximity functions from cloud-chamber data
International Nuclear Information System (INIS)
Zaider, M.
1987-01-01
To a large extent the cloud chamber is an ideal microdosimetric device: by measuring the positions of ionizing events in charged-particle tracks one can generate - with a flexibility matched only by Monte-Carlo simulations-any microdosimetric quantity of interest, ranging from lineal energy spectra (in volumes of practically arbitrary shape and size) to proximity functions, that is, distributions of distances between energy transfer points in the track. Cloud-chamber data analyzed in such ways have been indeed reported for a variety of radiations. In view of these clear advantages it is certainly surprising that, within the microdosimetric community, only one group (at Harwell, UK) is actively involved in such work and that, furthermore, cloud-chamber results are used essentially only as a testing ground for Monte-Carlo calculations. It appears that this reluctance can be traced to the fact that the tracks are distorted by the diffusion of droplets during their growth. This diffusion - which is of the order of several nanometers (in unit-density material), although rather insignificant vis-a-vis conventional microdosimetry, can be a serious limitation in view of modern theories of radiation action which emphasize energy deposition events at the nanometer level. The purpose of this research activity is to show that, using a rather straight-forward mathematical procedure, one can unfold the effect of diffusion from proximity functions. Since the nondiffused proximity function can be used to calculate other microdosimetric quantities an important limitation of the cloud-chamber data can thus be avoided
Synthetic strong ground motions for engineering design utilizing empirical Green`s functions
Energy Technology Data Exchange (ETDEWEB)
Hutchings, L.J.; Jarpe, S.P.; Kasameyer, P.W.; Foxall, W.
1996-04-11
We present a methodology for developing realistic synthetic strong ground motions for specific sites from specific earthquakes. We analyzed the possible ground motion resulting from a M = 7.25 earthquake that ruptures 82 km of the Hayward fault for a site 1.4 km from the fault in the eastern San Francisco Bay area. We developed a suite of 100 rupture scenarios for the Hayward fault earthquake and computed the corresponding strong ground motion time histories. We synthesized strong ground motion with physics-based solutions of earthquake rupture and applied physical bounds on rupture parameters. By having a suite of rupture scenarios of hazardous earthquakes for a fixed magnitude and identifying the hazard to the site from the statistical distribution of engineering parameters, we introduce a probabilistic component into the deterministic hazard calculation. Engineering parameters of synthesized ground motions agree with those recorded from the 1995 Kobe, Japan and the 1992 Landers, California earthquakes at similar distances and site geologies.
Directory of Open Access Journals (Sweden)
Jiameng Wu
2018-01-01
Full Text Available The infinite depth free surface Green function (GF and its high order derivatives for diffraction and radiation of water waves are considered. Especially second order derivatives are essential requirements in high-order panel method. In this paper, concerning the classical representation, composed of a semi-infinite integral involving a Bessel function and a Cauchy singularity, not only the GF and its first order derivatives but also second order derivatives are derived from four kinds of analytical series expansion and refined division of whole calculation domain. The approximations of special functions, particularly the hypergeometric function and the algorithmic applicability with different subdomains are implemented. As a result, the computation accuracy can reach 10-9 in whole domain compared with conventional methods based on direct numerical integration. Furthermore, numerical efficiency is almost equivalent to that with the classical method.
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.
Johnson, Ronald C.; Mercier, Tracy
2011-01-01
The recently completed assessment of in-place resources of the Eocene Green River Formation in the Piceance Basin, Colorado; the Uinta Basin, Utah and Colorado; and the Greater Green River Basin Wyoming, Colorado, and Utah and their accompanying ArcGIS projects will form the foundation for estimating technically-recoverable resources in those areas. Different estimates will be made for each of the various above-ground and in-situ recovery methodologies currently being developed. Information required for these estimates include but are not limited to (1) estimates of the amount of oil shale that exceeds various grades, (2) overburden calculations, (3) a better understanding of oil shale saline facies, and (4) a better understanding of the distribution of various oil shale mineral facies. Estimates for the first two are on-going, and some have been published. The present extent of the saline facies in all three basins is fairly well understood, however, their original extent prior to ground water leaching has not been studied in detail. These leached intervals, which have enhanced porosity and permeability due to vugs and fractures and contain significant ground water resources, are being studied from available core descriptions. A database of all available xray mineralogy data for the oil shale interval is being constructed to better determine the extents of the various mineral facies. Once these studies are finished, the amount of oil shale with various mineralogical and physical properties will be determined.
Recursive evaluation of space-time lattice Green's functions
Hon, de B.P.; Arnold, J.M.
2012-01-01
Up to a multiplicative constant, the lattice Green’s function (LGF) as defined in condensed matter physics and lattice statistical mechanics is equivalent to the Z- domain counterpart of the finite-difference time-domain Green’s function (GF) on a lattice. Expansion of a well-known integral
Xie, J.; Schaff, D. P.; Chen, Y.; Schult, F.
2013-12-01
Reliably estimated source time functions (STFs) from high-frequency regional waveforms, such as Lg, Pn and Pg, provide important input for seismic source studies, explosion detection and discrimination, and minimization of parameter trade-off in attenuation studies. We have searched for candidate pairs of larger and small earthquakes in and around China that share the same focal mechanism but significantly differ in magnitudes, so that the empirical Green's function (EGF) method can be applied to study the STFs of the larger events. We conducted about a million deconvolutions using waveforms from 925 earthquakes, and screened the deconvolved traces to exclude those that are from event pairs that involved different mechanisms. Only 2,700 traces passed this screening and could be further analyzed using the EGF method. We have developed a series of codes for speeding up the final EGF analysis by implementing automations and user-graphic interface procedures. The codes have been fully tested with a subset of screened data and we are currently applying them to all the screened data. We will present a large number of deconvolved STFs retrieved using various phases (Lg, Pn, Sn and Pg and coda) with information on any directivities, any possible dependence of pulse durations on the wave types, on scaling relations for the pulse durations and event sizes, and on the estimated source static stress drops.
International Nuclear Information System (INIS)
Iagolnitzer, D.
1983-11-01
Recent axiomatic results on the (non holonomic) analytic structure of the multiparticle S matrix and Green functions are reviewed and related general conjectures are described: (i) formal expansions of Green functions in terms of (holonomic) Feynman-type integrals in which each vertex represents an irreducible kernel, and (ii) ''graph by graph unitarity'' and other discontinuity formulae of the latter. These conjectures are closely linked with unitarity or asymptotic completeness equations, which they yield in a formal sense. In constructive field theory, a direct proof of the first conjecture (together with an independent proof of the second) would thus imply, as a first step, asymptotic completeness in that sense
Green's functions of the induction equation on regions with boundary. 1
International Nuclear Information System (INIS)
Braeuer, H.J.; Raedler, K.H.
1986-01-01
The evolution of a magnetic field is considered which pervades an electrically conducting fluid and its non-conducting surroundings under the influence of electromotive forces due to internal motion and other causes. The governing equations - among which the induction equation of magnetohydrodynamics is the most prominent - pose an initial value problem for the magnetic flux density. Properties of this initial value problem and of the solving Green's function are reviewed and a general construction principle for the Green's function is given. Detailed treatment of cases where the fluid occupies a sphere or an evenly bounded half-space are presented in two subsequent papers. (author)
The function of green belt Jatibarang as quality control for the environment of Semarang city
Murtini, Titien Woro; Harani, Arnis Rochma; Ernadia, Loretta
2017-06-01
The quality of the healthy environment in a neighborhood city is decreasing in number. According to the government regulation, Act No. 26 of 2007, a city should have 20% of green areas from the total area of the city. Now, Semarang only has 7.5% of green areas from the total city area. One of the efforts made by the Government of Semarang is the establishment of a greenbelt in Jatibarang area. It consists of several parts, namely, the reservoirs in the green belt area and also the plant zone in other sectors. The reservoir has a function as the controller of water resources sustainability where the crops serve as the balance for the combination. Thus, it is interesting to study how the interplay of these two functions in a green belt area. The primary data used in this study was obtained from the locus of research by direct observation, interview, and physical data collection. Based on the data collection, data was then processed and analyzed in accordance with the indicators that had been compiled based on theories of reservoirs, green belts, and the quality of the urban environment. Government regulations regarding with the greenbelt and tanks were also used as references in the discussion. The research found out that the presence of the reservoir and the plants in the green belt of Jatibarang can improve the function of the green belt optimally which is a real influence for the improvement of the environment quality, especially water. The Greenbelt was divided into four zones, namely the Arboretum, Argo - Forestry, Ecotourism, Buffer - Zone also made the region became a beautiful greenbelt that brought a positive influence to environmental quality.
A partitioned conjugate gradient algorithm for lattice Green functions
International Nuclear Information System (INIS)
Bowler, K.C.; Kenway, R.D.; Pawley, G.S.; Wallace, D.J.
1984-01-01
Partitioning reduces by one the dimensionality of the lattice on which a propagator need be calculated using, for example, the conjugate gradient algorithm. Thus the quark propagator in lattice QCD may be determined by a computation on a single spatial hyperplane. For free fermions on a 16 3 x N lattice 2N-bit accuracy in the propagator is required to avoid rounding errors. (orig.)
Density functional calculations for atoms, molecules and clusters
International Nuclear Information System (INIS)
Gunnarsson, O.; Jones, R.O.
1980-01-01
The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)
Magnetic field effects on the quantum wire energy spectrum and Green's function
International Nuclear Information System (INIS)
Morgenstern Horing, Norman J.
2010-01-01
We analyze the energy spectrum and propagation of electrons in a quantum wire on a 2D host medium in a normal magnetic field, representing the wire by a 1D Dirac delta function potential which would support just a single subband state in the absence of the magnetic field. The associated Schroedinger Green's function for the quantum wire is derived in closed form in terms of known functions and the Landau quantized subband energy spectrum is examined.
Leading effect of visual plant characteristics for functional uses of green spaces
Directory of Open Access Journals (Sweden)
Beyza Şat Güngör
2016-07-01
Full Text Available Plant materials have the ability to lead the people’s functional use purposes with their visual characteristics. In this study, we examined whether the functional use follows the plant materials’ visual characteristics like a big size tree’s shade use. As visual characteristics of the plants; size, texture, color, and planting design basics are considered. Six urban green spaces determined for this experimental field study in the center of Kırklareli Province, and then a site survey implemented to determine apparent visual characteristics of the plants and matched functional uses with their visual characteristics. Five functional use types determined according to the visual plant characteristics (sitting and resting, pedestrian transition, meeting point, walking and recreational uses. Best representing four photos of each green space’s plant materials are used in photo questionnaires. 89 photo questionnaires were conducted. Five functional use type options indicated in the questionnaire for each green space and one of the options were coinciding with the visual plant characteristics of that green space according to the site survey results. For the analyses of questionnaires; SPSS 17 statistical packages were used. As result; the hypothesis was confirmed by coinciding statistical analyses results with the site survey results.
Soltanmoradi, Elmira; Shokri, Babak
2017-05-01
In this article, the electromagnetic wave scattering from plasma columns with inhomogeneous electron density distribution is studied by the Green's function volume integral equation method. Due to the ready production of such plasmas in the laboratories and their practical application in various technological fields, this study tries to find the effects of plasma parameters such as the electron density, radius, and pressure on the scattering cross-section of a plasma column. Moreover, the incident wave frequency influence of the scattering pattern is demonstrated. Furthermore, the scattering cross-section of a plasma column with an inhomogeneous collision frequency profile is calculated and the effect of this inhomogeneity is discussed first in this article. These results are especially used to determine the appropriate conditions for radar cross-section reduction purposes. It is shown that the radar cross-section of a plasma column reduces more for a larger collision frequency, for a relatively lower plasma frequency, and also for a smaller radius. Furthermore, it is found that the effect of the electron density on the scattering cross-section is more obvious in comparison with the effect of other plasma parameters. Also, the plasma column with homogenous collision frequency can be used as a better shielding in contrast to its inhomogeneous counterpart.
A Green's Function Approach to Simulate DNA Damage by the Indirect Effect
Plante, Ianik; Cicinotta, Francis A.
2013-01-01
The DNA damage is of fundamental importance in the understanding of the effects of ionizing radiation. DNA is damaged by the direct effect of radiation (e.g. direct ionization) and by indirect effect (e.g. damage by.OH radicals created by the radiolysis of water). Despite years of research, many questions on the DNA damage by ionizing radiation remains. In the recent years, the Green's functions of the diffusion equation (GFDE) have been used extensively in biochemistry [1], notably to simulate biochemical networks in time and space [2]. In our future work on DNA damage, we wish to use an approach based on the GFDE to refine existing models on the indirect effect of ionizing radiation on DNA. To do so, we will use the code RITRACKS [3] developed at the NASA Johnson Space Center to simulate the radiation track structure and calculate the position of radiolytic species after irradiation. We have also recently developed an efficient Monte-Carlo sampling algorithm for the GFDE of reversible reactions with an intermediate state [4], which can be modified and adapted to simulate DNA damage by free radicals. To do so, we will use the known reaction rate constants between radicals (OH, eaq, H,...) and the DNA bases, sugars and phosphates and use the sampling algorithms to simulate the diffusion of free radicals and chemical reactions with DNA. These techniques should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double-strand breaks.
Description of excitations in odd nonmagic nuclei by the Green's function method
International Nuclear Information System (INIS)
Avdeenkov, A.V.; Kamerdzhiev, S.P.
1999-01-01
General equations for single-particle Green's functions in nonmagic nuclei have been derived. A pairing mechanism similar to the Bardeen-Cooper-Schrieffer mechanism is singled out explicitly in these equations. A refining procedure for phenomenological single-particle energies and for the gap has been developed to avoid doubly taking into account mixing with phonons for the situation in which the input data for the problem in question are formulated in terms of these phenomenological quantities. The resulting general equations are written within the second-order approximation in the phonon-creation amplitude. This corresponds to taking into account quasiparticle(multiply-in-circle sign)phonon configuration and is shown to be a fairly good approximation for semimagic nuclei. A secular equation for calculating excitations in odd nuclei that takes fully into account ground-state correlations and which is invariant under the reversal of the sign of the energy variable has been derived in this approximation. Distributions of single-particle strengths have been computed for 119 Sn and 121 Sn. Reasonably good agreement with available experimental data has been obtained
Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach
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.
International Nuclear Information System (INIS)
Li Jun; Wei Guozhu; Du An
2005-01-01
The compensation and critical behaviors of a mixed spin-2 and spin-12 Heisenberg ferrimagnetic system on a square lattice are investigated theoretically by the two-time Green's function technique, which takes into account the quantum nature of Heisenberg spins. The model can be relevant for understanding the magnetic behavior of the new class of organometallic ferromagnetic materials that exhibit spontaneous magnetic properties at room temperature. We carry out the calculation of the sublattice magnetizations and the spin-wave spectra of the ground state. In particular, we have studied the effects of the nearest, next-nearest-neighbor interactions, the crystal field and the external magnetic field on the compensation temperature and the critical temperature. When only the nearest-neighbor interactions and the crystal field are included, no compensation temperature exists; when the next-nearest-neighbor interaction between spin-12 is taken into account and exceeds a minimum value, a compensation point appears and it is basically unchanged for other parameters in Hamiltonian fixed. The next-nearest-neighbor interactions between spin-2 and the external magnetic field have the effects of changing the compensation temperature and there is a narrow range of parameters of the Hamiltonian for which the model has the compensation temperatures and compensation temperature exists only for a small value of them
A Radiation Chemistry Code Based on the Green's Function of the Diffusion Equation
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.
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.
Bruni, S.; Llombart, N.; Neto, A.; Gerini, G.; Maci, S.
2004-01-01
A method is proposed for the analysis of arrays of linear printed antennas. After the formulation of pertinent set of integral equations, the appropriate equivalent currents of the Method of Moments are represented in terms of two sets of entire domain basis functions. These functions synthesize on
Brazilian Green Propolis Improves Antioxidant Function in Patients with Type 2 Diabetes Mellitus
Directory of Open Access Journals (Sweden)
Liting Zhao
2016-05-01
Full Text Available 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.
Biçer, M.; Kaşkaş, A.
2018-03-01
The infinite medium Green's function is used to solve the half-space albedo, slab albedo and Milne problems for the unpolarized Rayleigh scattering case; these problems are the most classical problems of radiative transfer theory. The numerical results are obtained and are compared with previous ones.
Numerical solution of the potential problem by integral equations without Green's functions
International Nuclear Information System (INIS)
De Mey, G.
1977-01-01
An integral equation technique will be presented to solve Laplace's equation in a two-dimensional area S. The Green's function has been replaced by a particular solution of Laplace equation in order to establish the integral equation. It is shown that accurate results can be obtained provided the pivotal elimination method is used to solve the linear algebraic set
Green nesting material has a function in mate attraction in the European starling
Komdeur, J
The function of fresh green nest material has long been debated. It has been suggested that it reduces the number of ectoparasites in nests and on nestlings (nest protection hypothesis), or is used by males to signal condition and paternal quality (male quality hypothesis) or is used as a sexually
A time-dependent Green's function-based model for stream ...
African Journals Online (AJOL)
DRINIE
2003-07-03
Jul 3, 2003 ... applications, this Green's function has found use primarily in linear heat transfer and flow ... based on the mathematical description of the flow with the nonlinear .... i∂/∂x + j∂/∂y is the two-dimensional gradient operator,.
Energy Technology Data Exchange (ETDEWEB)
Blanchard, P [European Organization for Nuclear Research, Geneva (Switzerland); Seneor, R [European Organization for Nuclear Research, Geneva (Switzerland); Ecole Polytechnique, 75 - Paris (France). Centre de Physique Theorique)
1975-01-01
With the method of perturbative renormalization developed by Epstein and Glaser it is shown that Green's functions exist for theories with massless particles such as Q.E.D. and lambda:PHI/sup 2n/ theories. Growth properties are given in momentum space. In the case of Q.E.D., it is also shown that one can perform the physical mass renormalization.
International Nuclear Information System (INIS)
Zhao, Peiji; Horing, Norman J.M.; Woolard, Dwight L.; Cui, H.L.
2003-01-01
We present a nonequilibrium Green's function formulation of many-body quantum transport theory for multi-band semiconductor systems with a phonon bath. The equations are expressed exactly in terms of single particle nonequilibrium Green's functions and self-energies, treating the open electron-hole system in weak interaction with the bath. A decoupling technique is employed to separate the individual band Green's function equations of motion from one another, with the band-band interaction effects embedded in ''cross-band'' self-energies. This nonequilibrium Green's function formulation of quantum transport theory is amenable to solution by parallel computing because of its formal decoupling with respect to inter-band interactions. Moreover, this formulation also permits coding the simulator of an n-band semiconductor in terms of that for an (n-1)-band system, in step with the current tendency and development of programming technology. Finally, the focus of these equations on individual bands provides a relatively direct route for the determination of carrier motion in energy bands, and to delineate the influence of intra- and inter-band interactions. A detailed description is provided for three-band semiconductor systems
The behaviour of the Green function for the BFKL pomeron with running coupling
International Nuclear Information System (INIS)
Kowalski, H.; Lipatov, L.N.; Ross, D.A.
2015-08-01
We analyse here in LO the physical properties of the Green function solution for the BFKL equation. We show that the solution obeys the orthonormality conditions in the physical region and fulfills the completeness requirements. The unintegrated gluon density is shown to consists of a set of few poles with parameters which could be determined by comparison with the DIS data of high precision.
International Nuclear Information System (INIS)
Zaytsev, S A
2010-01-01
The possibility of using straight-line paths of integration in computing the integral representation of the three-body Coulomb Green's function is discussed. In our numerical examples two different kinds of integration contours in the complex energy planes are considered. It is demonstrated that straight-line paths, which cross the positive real axis, are suitable for numerical computation.
Borel summability in the disorder parameter of the averaged Green's function for Gaussian disorder
International Nuclear Information System (INIS)
Constantinescu, F.; Kloeckner, K.; Scharffenberger, U.
1985-01-01
In this note we prove Borel summability in the disorder parameter of the averaged Green's function of tight binding models Hsub(v)=-Δ+V with Gaussian disorder. Using this, we can reconstruct the density of states rho(E)sub(γ) from the Borel sums. (orig./WL)
Vijaykumar, A.; Ouldridge, T.E.; ten Wolde, P.R.; Bolhuis, P.G.
2017-01-01
The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic
An algebraic construction of the Green functions for P(φ)2 theory with source
International Nuclear Information System (INIS)
Houard, J.C.; Irac-Astaud, M.
1987-01-01
The retarded solutions of nonlinear forced wave equations in two-dimensional space-time are diagrammatically expanded in a new way, different from the Feynman method. The Green functions associated with these diagrams are obtained in an explicit form. (author). 4 refs
Sum-over-histories representation for the causal Green function of free scalar field theory
International Nuclear Information System (INIS)
Rudolph, O.
1995-01-01
A set of Green functions scrG α (x-y), α element-of[0,2π] for free scalar field theory is introduced, varying between the Hadamard Green function Δ 1 (x-y)==left-angle 0|{cphi(x),cphi(y)}|0 right-angle and the causal Green function scrG π (x-y)=iΔ(x-y)==[cphi(x),cphi(y)]. For every α element-of[0,2π] a path integral representation for scrG α is obtained both in configuration space and in the phase space of the classical relativistic particle. Setting α=π a sum-over-histories representation for the causal Green function is obtained. Furthermore, a reduced phase space integral representation for the scrG α 's is stated and an alternative BRST path integral representation for scrG α is presented. From these path integral representations the composition laws for the scrG α 's are derived using a modified path decomposition expansion
International Nuclear Information System (INIS)
Czachor, A.; Al-Wahsh, H.
1999-01-01
Complete text of publication follows. To determine the neutron inelastic coherent scattering (MS) cross section for disordered magnets a system of equations of motion for the Green functions (GF) related to the localized-spin correlation-functions, has been exploited. The higher-order Green functions are decoupled using a symmetric 'equal access' (EA) form of the RPA decoupling scheme. The quasi-crystal approximation (QCA) was applied to construct the space-time Fourier transformed GF Q (ω)> related to neutron scattering. On assuming isotropy of the magnetic structure and a short range coupling between the spins (on the sphere approximation, OSA) we have found an explicit analytic form of this function. Poles of the Q (ω)> determine the dispersion relation ω = ω Q for elementary excitations, such as they are seen in the MS experiment - the positions of the MS profile maxima in the ω-Q space. Single formula for the dispersion relations derived here covers a variety of isotropic spin structures: in particular disordered 'longitudinal' ferrornagnets (ω ∼Q z , Q→ 0), disordered 'transverse' spin structures (ω ∼Q, Q→0), and some intermediate cases. For the system of spins coupled identically - the magnetization and the magnetic susceptibility calculated within the present EA-RPA approach do agree with the results of exact calculations. It provides an interesting insight into the nature of the RPA approach do agree with the results of exact calculations. It provides an interesting insight into the nature of the RPA - treatment of the localized spin dynamics. (author)
Kuchment, Peter
2012-06-21
Precise asymptotics known for the Green\\'s function of the Laplace operator have found their analogs for periodic elliptic operators of the second order at and below the bottom of the spectrum. Due to the band-gap structure of the spectra of such operators, the question arises whether similar results can be obtained near or at the edges of spectral gaps. As the result of this work shows, this is possible at a spectral edge when the dimension d ≥ 3. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Application of the Green's function method for 2- and 3-dimensional steady transonic flows
Tseng, K.
1984-01-01
A Time-Domain Green's function method for the nonlinear time-dependent three-dimensional aerodynamic potential equation is presented. The Green's theorem is being used to transform the partial differential equation into an integro-differential-delay equation. Finite-element and finite-difference methods are employed for the spatial and time discretizations to approximate the integral equation by a system of differential-delay equations. Solution may be obtained by solving for this nonlinear simultaneous system of equations in time. This paper discusses the application of the method to the Transonic Small Disturbance Equation and numerical results for lifting and nonlifting airfoils and wings in steady flows are presented.
Infra-red ghost contribution to the gluon Green's functions
International Nuclear Information System (INIS)
Paccanoni, F.
1985-01-01
The Schwinger-Dyson equations for the ghost propagator and the ghost-ghost-gluon vertex function are studied in the Landau gauge. A confining infra-red singularity is assumed for the gluon propagator and a suitable approximation is devised for the solution of the integral equations. It is found that the bare values of the ghost propagator and coupling cannot be a consistent solution of either equation. It is determined a possible behaviour of the correction factor for the ghost propagator in the small-momentum limit and discussed the consistency of the approximation schemes for the gluon propagator that neglet Faddeev-Popov ghost
International Nuclear Information System (INIS)
Khromov, V.V.
1978-01-01
The notion of neutron importance when applied to nuclear reactor statics problems described by time-independent homogeneous equations of neutron transport with provision for normalization of neutron distribution is considered. An equation has been obtained for the function of neutron importance in a conditionally critical reactor with respect to an arbitrary nons linear functional determined for the normalized neutron distribution. Relation between this function and the generalized Green function of the selfconjugated operator of the reactor equation is determined and the formula of small perturbations for the functionals of a conditionally critical reactor is deduced
Generalized relations among N-dimensional Coulomb Green's functions using fractional derivatives
International Nuclear Information System (INIS)
Blinder, S.M.; Pollock, E.L.
1989-01-01
Hostler [J. Math. Phys. 11, 2966 (1970)] has shown that Coulomb Green's functions of different dimensionality N are related by G (N+2) =OG (N) , where O is a first-order derivative operator in the variables x and y. Thus all the even-dimensional functions are connected, as are analogously the odd-dimensional functions. It is shown that the operations of functional differentiation and integration can further connect the even- to the odd-dimensional functions, so that Hostler's relation can be extended to give G (N+1) =O 1/2 G (N)
Beam brightness calculation for analytical and empirical distribution functions
International Nuclear Information System (INIS)
Myers, T.J.; Boulais, K.A.; O, Y.S.; Rhee, M.J.
1992-01-01
The beam brightness, a figure of merit for a beam quality useful for high-current low-emittance beams, was introduced by van Steenbergen as B = I/V 4 , where I is the beam current and V 4 is the hypervolume in the four-dimensional trace space occupied by the beam particles. Customarily, the brightness is expressed in terms of the product of emittances ε x ε y as B = ηI/(π 2 ε x ε y ), where η is a form factor of order unity which depends on the precise definition of emittance and hypervolume. Recently, a refined definition of the beam brightness based on the arithmetic mean value defined in statistics is proposed. The beam brightness is defined as B triple-bond 4 > = I -1 ∫ ρ 4 2 dxdydx'dy', where I is the beam current given by I ∫ ρ 4 dxdydx'dy'. Note that in this definition, neither the hypervolume V 4 nor the emittance, are explicitly used; the brightness is determined solely by the distribution function. Brightnesses are unambiguously calculated and expressed analytically in terms of the respective beam current and effective emittance for a few commonly used distribution functions, including Maxwellian and water-bag distributions. Other distributions of arbitrary shape frequently encountered in actual experiments are treated numerically. The resulting brightnesses are expressed in the form B = ηI/(π 2 ε x ε y ), and η is found to be weakly dependent on the form of velocity distribution as well as spatial distribution
De Hon, B. P.; Arnold, J. M.
2016-01-01
Time-domain 3-D lattice Green's function (LGF) sequences can be evaluated using a single-lattice point recurrence scheme, and play an important role in finite-difference Green's function diakoptics. Asymptotically, at large distances, the LGFs in three dimensions can be described in terms of six
de Hon, B.P.; Arnold, J.M.
2015-01-01
The robust and speedy evaluation of lattice Green's functions LGFs) is crucial to the effectiveness of finite-difference Green's function diakoptics schemes. We have recently determined a generic recurrence scheme for the construction of scalar LGF sequences at arbitrary points on a 3-D cubic
Infra-red asymptotic behaviour of the one-fermion Green's function in a scalar model with isospin
International Nuclear Information System (INIS)
Popov, V.N.; Wu, T.T.
1979-01-01
In a theory where massive fermions interact with a massless scalar field of isospin 1, the behaviour of the one-fermion Green's function is found to differ from the free Green's function by a factor (1 - (2g 2 /π 2 )ln mmod(x-y))sup(-3/8), in the limit of large separation mod(x-y). (Auth.)
International Nuclear Information System (INIS)
Lobanov, Yu.Yu.; Shahbagian, R.R.; Zhidkov, E.P.
1991-01-01
A new method for numerical solution of the boundary problem for Schroedinger-like partial differential equations in R n is elaborated. The method is based on representation of multidimensional Green function in the form of multiple functional integral and on the use of approximation formulas which are constructed for such integrals. The convergence of approximations to the exact value is proved, the remainder of the formulas is estimated. Method reduces the initial differential problem to quadratures. 16 refs.; 7 tabs
Adaptation of light-harvesting functions of unicellular green algae to different light qualities.
Ueno, Yoshifumi; Aikawa, Shimpei; Kondo, Akihiko; Akimoto, Seiji
2018-05-28
Oxygenic photosynthetic organisms perform photosynthesis efficiently by distributing captured light energy to photosystems (PSs) at an appropriate balance. Maintaining photosynthetic efficiency under changing light conditions requires modification of light-harvesting and energy-transfer processes. In the current study, we examined how green algae regulate their light-harvesting functions in response to different light qualities. We measured low-temperature time-resolved fluorescence spectra of unicellular green algae Chlamydomonas reinhardtii and Chlorella variabilis cells grown under different light qualities. By observing the delayed fluorescence spectra, we demonstrated that both types of green algae primarily modified the associations between light-harvesting chlorophyll protein complexes (LHCs) and PSs (PSII and PSI). Under blue light, Chlamydomonas transferred more energy from LHC to chlorophyll (Chl) located far from the PSII reaction center, while energy was transferred from LHC to PSI via different energy-transfer pathways in Chlorella. Under green light, both green algae exhibited enhanced energy transfer from LHCs to both PSs. Red light induced fluorescence quenching within PSs in Chlamydomonas and LHCs in Chlorella. In Chlorella, energy transfer from PSII to PSI appears to play an important role in balancing excitation between PSII and PSI.
Papior, Nick Rübner; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads
2017-01-01
We present novel methods implemented within the non-equilibrium Green function code (NEGF) TRANSIESTA based on density functional theory (DFT). Our flexible, next-generation DFT–NEGF code handles devices with one or multiple electrodes (Ne≥1) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour optimizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable m...
The closed time-path Green function formalism in many-body theory
International Nuclear Information System (INIS)
Guang-zhao Zhou; Zhao-bin Su; Bai-lin Hao; Lu Yu.
1983-09-01
The closed time-path Green function formalism, developed by our group during recent years, is briefly reviewed. The generating functional technique, the coupled equations for the order parameter and the elementary excitations as well as the systematic loop expansion are outlined. The applications to critical dynamics, quenched random systems, nonlinear response theory, superconductivity, laser system and quasi-one-dimensional conductors are described. The theoretical approach developed can be applied to both equilibrium and non-equilibrium many-body systems. (author)
Three-point Green's function of massless QED in position space to lowest order
International Nuclear Information System (INIS)
Mitra, Indrajit
2009-01-01
The transverse part of the three-point Green's function of massless QED is determined to the lowest order in position space. Taken together with the evaluation of the longitudinal part in Mitra (2008) (J. Phys. A: Math. Theor. 41 315401), this gives a relation for QED which is analogous to the star-triangle relation. We relate our result to conformal-invariant three-point functions
Long and short time quantum dynamics: I. Between Green's functions and transport equations
Czech Academy of Sciences Publication Activity Database
Špička, Václav; Velický, Bedřich; Kalvová, Anděla
2005-01-01
Roč. 29, - (2005), s. 154-174 ISSN 1386-9477 R&D Projects: GA ČR(CZ) GA202/04/0585; GA AV ČR(CZ) IAA1010404 Institutional research plan: CEZ:AV0Z10100521; CEZ:AV0Z10100520 Keywords : non-equilibrium * Green functions * quantum transport * density functional the ory Subject RIV: BE - The oretical Physics Impact factor: 0.946, year: 2005
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.
Green's functions through so(2,1) lie algebra in nonrelativistic quantum mechanics
International Nuclear Information System (INIS)
Boschi-Filho, H.; Vaidya, A.N.
1991-01-01
The authors discuss an algebraic technique to construct the Green's function for systems described by the noncompact so(2,1) Lie algebra. They show that this technique solves the one-dimensional linear oscillator and Coulomb potentials and also generates particular solutions for other one-dimensional potentials. Then they construct explicitly the Green's function for the three-dimensional oscillator and the three-dimensional Coulomb potential, which are generalizations of the one-dimensional cases, and the Coulomb plus an Aharanov-Bohm, potential. They discuss the dynamical algebra involved in each case and also find their wave functions and bound state spectra. Finally they introduce in each case and also find their wave functions and bound state spectra. Finally they introduce a point canonical transformation in the generators of so(2,10) Lie algebra, show that this procedure permits us to solve the one-dimensional Morse potential in addition to the previous cases, and construct its Green's function and find its energy spectrum and wave functions
A DATABASE OF >20 keV ELECTRON GREEN'S FUNCTIONS OF INTERPLANETARY TRANSPORT AT 1 AU
Energy Technology Data Exchange (ETDEWEB)
Agueda, N.; Sanahuja, B. [Departament d' Astronomia i Meteorologia, Institut de Ciencies del Cosmos, Universitat de Barcelona, Barcelona (Spain); Vainio, R. [Department of Physics, University of Helsinki, Helsinki (Finland)
2012-10-15
We use interplanetary transport simulations to compute a database of electron Green's functions, i.e., differential intensities resulting at the spacecraft position from an impulsive injection of energetic (>20 keV) electrons close to the Sun, for a large number of values of two standard interplanetary transport parameters: the scattering mean free path and the solar wind speed. The nominal energy channels of the ACE, STEREO, and Wind spacecraft have been used in the interplanetary transport simulations to conceive a unique tool for the study of near-relativistic electron events observed at 1 AU. In this paper, we quantify the characteristic times of the Green's functions (onset and peak time, rise and decay phase duration) as a function of the interplanetary transport conditions. We use the database to calculate the FWHM of the pitch-angle distributions at different times of the event and under different scattering conditions. This allows us to provide a first quantitative result that can be compared with observations, and to assess the validity of the frequently used term beam-like pitch-angle distribution.
Mechanical, Thermal and Functional Properties of Green Lightweight Foamcrete
Directory of Open Access Journals (Sweden)
Md Azree Othuman Mydin
2012-09-01
Full Text Available In recent times, the construction industry has revealed noteworthy attention in the use of lightweight foamcrete as a building material due to its many favourable characteristics such as lighter weight, easy to fabricate, durable and cost effective. Foamcrete is a material consisting of Portland cement paste or cement filler matrix (mortar with a homogeneous pore structure created by introducing air in the form of small bubbles. With a proper control in dosage of foam and methods of production, a wide range of densities (400 – 1600 kg/m 3 of foamcrete can be produced thus providing flexibility for application such as structural elements, partition, insulating materials and filling grades. Foamcrete has so far been applied primarily as a filler material in civil engineering works. However, its good thermal and acoustic performance indicates its strong potential as a material in building construction. The focus of this paper is to classify literature on foamcrete in terms of its mechanical, thermal and functional properties.
Finite-Source Inversion for the 2004 Parkfield Earthquake using 3D Velocity Model Green's Functions
Kim, A.; Dreger, D.; Larsen, S.
2008-12-01
We determine finite fault models of the 2004 Parkfield earthquake using 3D Green's functions. Because of the dense station coverage and detailed 3D velocity structure model in this region, this earthquake provides an excellent opportunity to examine how the 3D velocity structure affects the finite fault inverse solutions. Various studies (e.g. Michaels and Eberhart-Phillips, 1991; Thurber et al., 2006) indicate that there is a pronounced velocity contrast across the San Andreas Fault along the Parkfield segment. Also the fault zone at Parkfield is wide as evidenced by mapped surface faults and where surface slip and creep occurred in the 1966 and the 2004 Parkfield earthquakes. For high resolution images of the rupture process"Ait is necessary to include the accurate 3D velocity structure for the finite source inversion. Liu and Aurchuleta (2004) performed finite fault inversions using both 1D and 3D Green's functions for 1989 Loma Prieta earthquake using the same source paramerization and data but different Green's functions and found that the models were quite different. This indicates that the choice of the velocity model significantly affects the waveform modeling at near-fault stations. In this study, we used the P-wave velocity model developed by Thurber et al (2006) to construct the 3D Green's functions. P-wave speeds are converted to S-wave speeds and density using by the empirical relationships of Brocher (2005). Using a finite difference method, E3D (Larsen and Schultz, 1995), we computed the 3D Green's functions numerically by inserting body forces at each station. Using reciprocity, these Green's functions are recombined to represent the ground motion at each station due to the slip on the fault plane. First we modeled the waveforms of small earthquakes to validate the 3D velocity model and the reciprocity of the Green"fs function. In the numerical tests we found that the 3D velocity model predicted the individual phases well at frequencies lower than 0
Antioxidant Properties of Kynurenines: Density Functional Theory Calculations
2016-01-01
Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556
Green Imidazolium Ionics-From Truly Sustainable Reagents to Highly Functional Ionic Liquids.
Tröger-Müller, Steffen; Brandt, Jessica; Antonietti, Markus; Liedel, Clemens
2017-09-04
We report the synthesis of task-specific imidazolium ionic compounds and ionic liquids with key functionalities of organic molecules from electro-, polymer-, and coordination chemistry. Such products are highly functional and potentially suitable for technology applications even though they are formed without elaborate reactions and from cheap and potentially green reagents. We further demonstrate the versatility of the used synthetic approach by introducing different functional and green counterions to the formed ionic liquids directly during the synthesis or after metathesis reactions. The influence of different cation structures and different anions on the thermal and electrochemical properties of the resulting ionic liquids is discussed. Our goal is to make progress towards economically competitive and sustainable task-specific ionic liquids. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Optimum Design of Multi-Function Robot Arm Gripper for Varying Shape Green Product
Directory of Open Access Journals (Sweden)
Razali Zol Bahri
2016-01-01
Full Text Available The project focuses on thorough experimentally studies of the optimum design of Multi-function Robot Arm Gripper for varying shape green product. The purpose of this project is to design a few of robot arm gripper for multi-functionally grip a green product with varying shape. The main character of the gripper is that it can automated adjust its finger to suit with the shape of the product. An optimum design of multi-function robot arm gripper is verified through experimental study. The expected result is a series of analytical results on the proposal of gripper design and material that will be selected for the gripper. The analysis of the gripper design proposal by using ANSYS and CATIA software is described in detail in this paper.
Connected Green function approach to symmetry breaking in Φ1+14-theory
International Nuclear Information System (INIS)
Haeuser, J.M.; Cassing, W.; Peter, A.; Thoma, M.H.
1995-01-01
Using the cluster expansions for n-point Green functions we derive a closed set of dynamical equations of motion for connected equal-time Green functions by neglecting all connected functions higher than 4 th order for the λΦ 4 -theory in 1+1 dimensions. We apply the equations to the investigation of spontaneous symmetry breaking, i.e. to the evaluation of the effective potential at temperature T=0. Within our momentum space discretization we obtain a second order phase transition (in agreement with the Simon-Griffith theorem) and a critical coupling of λ crit /4m 2 =2.446 ascompared to a first order phase transition and λ crit /4m 2 =2.568 from the Gaussian effective potential approach. (orig.)
Phytochrome from Green Plants: Properties and biological Function
Energy Technology Data Exchange (ETDEWEB)
Quail, Peter H.
2014-07-25
Pfr conformer reverses this activity upon initial light exposure, inducing the switch to photomorphogenic development. This reversal involves light-triggered translocation of the photoactivated phy molecule into the nucleus where it interacts with PIF-family members, inducing rapid phosphorylation and degradation of the PIFs via the ubiquitin-proteasome system. This degradation in turn elicits rapid alterations in gene expression that drive the deetiolation transition. This project has made considerable progress in defining phy-PIF signaling activity in controlling the SAR. The biological functions of the multiple PIF-family members in controlling the SAR, including dissection of the relative contributions of the individual PIFs to this process, as well as to diurnal growth-control oscillations, have been investigated using higher-order pif-mutant combinations. Using microarray analysis of a quadruple pif mutant we have defined the shade-induced, PIF-regulated transcriptional network genome-wide. This has revealed that a dynamic antagonism between the phys and PIFs generates selective reciprocal responses during deetiolation and the SAR in a rapidly light-responsive transcriptional network. Using integrated RNA-seq and ChIP-seq analysis of higher order pif-mutant combinations, we have defined the direct gene-targets of PIF transcriptional regulation, and have obtained evidence that this regulation involves differential direct targeting of rapidly light-responsive genes by the individual PIF-family members. This project has provided significant advances in our understanding of the molecular mechanisms by which the phy-PIF photosensory signaling pathway regulates an important bioenergy-related plant response to the light environment. The identification of molecular targets in the primary transcriptional-regulatory circuitry of this pathway has the potential to enable genetic or reverse-genetic manipulation of the partitioning of carbon between reproductive and
On Green's function retrieval by iterative substitution of the coupled Marchenko equations
van der Neut, Joost; Vasconcelos, Ivan; Wapenaar, Kees
2015-11-01
Iterative substitution of the coupled Marchenko equations is a novel methodology to retrieve the Green's functions from a source or receiver array at an acquisition surface to an arbitrary location in an acoustic medium. The methodology requires as input the single-sided reflection response at the acquisition surface and an initial focusing function, being the time-reversed direct wavefield from the acquisition surface to a specified location in the subsurface. We express the iterative scheme that is applied by this methodology explicitly as the successive actions of various linear operators, acting on an initial focusing function. These operators involve multidimensional crosscorrelations with the reflection data and truncations in time. We offer physical interpretations of the multidimensional crosscorrelations by subtracting traveltimes along common ray paths at the stationary points of the underlying integrals. This provides a clear understanding of how individual events are retrieved by the scheme. Our interpretation also exposes some of the scheme's limitations in terms of what can be retrieved in case of a finite recording aperture. Green's function retrieval is only successful if the relevant stationary points are sampled. As a consequence, internal multiples can only be retrieved at a subsurface location with a particular ray parameter if this location is illuminated by the direct wavefield with this specific ray parameter. Several assumptions are required to solve the Marchenko equations. We show that these assumptions are not always satisfied in arbitrary heterogeneous media, which can result in incomplete Green's function retrieval and the emergence of artefacts. Despite these limitations, accurate Green's functions can often be retrieved by the iterative scheme, which is highly relevant for seismic imaging and inversion of internal multiple reflections.
Directory of Open Access Journals (Sweden)
Juntao Xiong
2018-03-01
Full Text Available Night-time fruit-picking technology is important to picking robots. This paper proposes a method of night-time detection and picking-point positioning for green grape-picking robots to solve the difficult problem of green grape detection and picking in night-time conditions with artificial lighting systems. Taking a representative green grape named Centennial Seedless as the research object, daytime and night-time grape images were captured by a custom-designed visual system. Detection was conducted employing the following steps: (1 The RGB (red, green and blue. Color model was determined for night-time green grape detection through analysis of color features of grape images under daytime natural light and night-time artificial lighting. The R component of the RGB color model was rotated and the image resolution was compressed; (2 The improved Chan–Vese (C–V level set model and morphological processing method were used to remove the background of the image, leaving out the grape fruit; (3 Based on the character of grape vertical suspension, combining the principle of the minimum circumscribed rectangle of fruit and the Hough straight line detection method, straight-line fitting for the fruit stem was conducted and the picking point was calculated using the stem with an angle of fitting line and vertical line less than 15°. The visual detection experiment results showed that the accuracy of grape fruit detection was 91.67% and the average running time of the proposed algorithm was 0.46 s. The picking-point calculation experiment results showed that the highest accuracy for the picking-point calculation was 92.5%, while the lowest was 80%. The results demonstrate that the proposed method of night-time green grape detection and picking-point calculation can provide technical support to the grape-picking robots.
International Nuclear Information System (INIS)
Kallosh, R.; Morosov, A.
1988-01-01
We analyse the structure of insertions arising in multiloop calculations in the first-quantized version of the Green-Schwarz formalism. We show that at least four constant zero modes of grassmannian Θ-fields related to space-time supersymmetry are not removed by insertions. The occurrence of these zero modes straightforwardly leads to non-renormalization theorems, which imply that all 0-, 1-, 2-, 3-point functions vanish. (orig.)
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.
The Impact of Working in a Green Certified Building on Cognitive Function and Health.
MacNaughton, Piers; Satish, Usha; Laurent, Jose Guillermo Cedeno; Flanigan, Skye; Vallarino, Jose; Coull, Brent; Spengler, John D; Allen, Joseph G
2017-03-01
Thirty years of public health research have demonstrated that improved indoor environmental quality is associated with better health outcomes. Recent research has demonstrated an impact of the indoor environment on cognitive function. We recruited 109 participants from 10 high-performing buildings (i.e. buildings surpassing the ASHRAE Standard 62.1-2010 ventilation requirement and with low total volatile organic compound concentrations) in five U.S. cities. In each city, buildings were matched by week of assessment, tenant, type of worker and work functions. A key distinction between the matched buildings was whether they had achieved green certification. Workers were administered a cognitive function test of higher order decision-making performance twice during the same week while indoor environmental quality parameters were monitored. Workers in green certified buildings scored 26.4% (95% CI: [12.8%, 39.7%]) higher on cognitive function tests, controlling for annual earnings, job category and level of schooling, and had 30% fewer sick building symptoms than those in non-certified buildings. These outcomes may be partially explained by IEQ factors, including thermal conditions and lighting, but the findings suggest that the benefits of green certification standards go beyond measureable IEQ factors. We describe a holistic "buildingomics" approach for examining the complexity of factors in a building that influence human health.
METHOD OF GREEN FUNCTIONS IN MATHEMATICAL MODELLING FOR TWO-POINT BOUNDARY-VALUE PROBLEMS
Directory of Open Access Journals (Sweden)
E. V. Dikareva
2015-01-01
Full Text Available Summary. In many applied problems of control, optimization, system theory, theoretical and construction mechanics, for problems with strings and nods structures, oscillation theory, theory of elasticity and plasticity, mechanical problems connected with fracture dynamics and shock waves, the main instrument for study these problems is a theory of high order ordinary differential equations. This methodology is also applied for studying mathematical models in graph theory with different partitioning based on differential equations. Such equations are used for theoretical foundation of mathematical models but also for constructing numerical methods and computer algorithms. These models are studied with use of Green function method. In the paper first necessary theoretical information is included on Green function method for multi point boundary-value problems. The main equation is discussed, notions of multi-point boundary conditions, boundary functionals, degenerate and non-degenerate problems, fundamental matrix of solutions are introduced. In the main part the problem to study is formulated in terms of shocks and deformations in boundary conditions. After that the main results are formulated. In theorem 1 conditions for existence and uniqueness of solutions are proved. In theorem 2 conditions are proved for strict positivity and equal measureness for a pair of solutions. In theorem 3 existence and estimates are proved for the least eigenvalue, spectral properties and positivity of eigenfunctions. In theorem 4 the weighted positivity is proved for the Green function. Some possible applications are considered for a signal theory and transmutation operators.
21 CFR 868.1890 - Predictive pulmonary-function value calculator.
2010-04-01
... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Predictive pulmonary-function value calculator... SERVICES (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Diagnostic Devices § 868.1890 Predictive pulmonary-function value calculator. (a) Identification. A predictive pulmonary-function value calculator is...
Quantum field theory in the presence of a medium: Green's function expansions
Energy Technology Data Exchange (ETDEWEB)
Kheirandish, Fardin [Department of Physics, Islamic Azad University, Shahreza-Branch, Shahreza (Iran, Islamic Republic of); Salimi, Shahriar [Department of Physics, University of Kurdistan, Sanandaj (Iran, Islamic Republic of)
2011-12-15
Starting from a Lagrangian and using functional-integration techniques, series expansions of Green's function of a real scalar field and electromagnetic field, in the presence of a medium, are obtained. The parameter of expansion in these series is the susceptibility function of the medium. Relativistic and nonrelativistic Langevin-type equations are derived. Series expansions for Lifshitz energy in finite temperature and for an arbitrary matter distribution are derived. Covariant formulations for both scalar and electromagnetic fields are introduced. Two illustrative examples are given.
A Floquet-Green's function approach to mesoscopic transport under ac bias
International Nuclear Information System (INIS)
Wu, B H; Cao, J C
2008-01-01
The current response of a mesoscopic system under a periodic ac bias is investigated by combining the Floquet theorem and the nonequilibrium Green's function method. The band structure of the lead under ac bias is fully taken into account by using appropriate self-energies in an enlarged Floquet space. Both the retarded and lesser Green's functions are obtained in the Floquet basis to account for the interference and interaction effects. In addition to the external ac bias, the time-varying Coulomb interaction, which is treated at the self-consistent Hartree-Fock level, provides another internal ac field. The numerical results show that the time-varying Coulomb field yields decoherence and reduces the ringing behavior of the current response to a harmonic bias
Green's functions of one-dimensional quasicrystal bi-material with piezoelectric effect
Energy Technology Data Exchange (ETDEWEB)
Zhang, Liangliang [College of Engineering, China Agricultural University, Beijing 100083 (China); Sinomatech Wind Power Blade Co., Ltd, Beijing 100092 (China); Wu, Di [College of Engineering, China Agricultural University, Beijing 100083 (China); Xu, Wenshuai [College of Science, China Agricultural University, Beijing 100083 (China); Yang, Lianzhi [Civil and Environmental Engineering School, University of Science and Technology Beijing, Beijing 100083 (China); Ricoeur, Andreas; Wang, Zhibin [Institute of Mechanics, University of Kassel, 34125 Kassel (Germany); Gao, Yang, E-mail: gaoyangg@gmail.com [College of Science, China Agricultural University, Beijing 100083 (China)
2016-09-16
Based on the Stroh formalism of one-dimensional quasicrystals with piezoelectric effect, the problems of an infinite plane composed of two different quasicrystal half-planes are taken into account. The solutions of the internal and interfacial Green's functions of quasicrystal bi-material are obtained. Moreover, numerical examples are analyzed for a quasicrystal bi-material subjected to line forces or line dislocations, showing the contour maps of the coupled fields. The impacts of changing material constants on the coupled field components are investigated. - Highlights: • Green's functions of 1D piezoelectric quasicrystal bi-material are studied. • The coupled fields subjected to line forces or line dislocations are obtained. • Mechanical behavior under the effect of different material constants is researched.
International Nuclear Information System (INIS)
Kramer, T; Heller, E J; Parrott, R E
2008-01-01
Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results and a variety of numerical methods have been developed to solve the time-dependent Schroedinger equation. The time-dependent methods work for nearly arbitrarily shaped potentials, including sources and sinks via complex-valued potentials. Many quantities are measured at fixed energy, which is seemingly not well suited for a time-dependent formulation. Very few methods exist to obtain the energy-dependent Green function for complicated potentials without resorting to ensemble averages or using certain lead-in arrangements. Here, we demonstrate in detail a time-dependent approach, which can accurately and effectively construct the energy-dependent Green function for very general potentials. The applications of the method are numerous, including chemical, mesoscopic, and atomic physics
Energy Technology Data Exchange (ETDEWEB)
Lee, Hyewon [Department of Physics, Pusan National University, Pusan 609-735, Republic of South Korea (Korea, Republic of); Cheong, S.W. [Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854 (United States); Kim, Bog G., E-mail: boggikim@pusan.ac.kr [Department of Physics, Pusan National University, Pusan 609-735, Republic of South Korea (Korea, Republic of)
2015-08-15
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 relationship 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.
Rapid finite-fault inversions in Southern California using Cybershake Green's functions
Thio, H. K.; Polet, J.
2017-12-01
We have developed a system for rapid finite fault inversion for intermediate and large Southern California earthquakes using local, regional and teleseismic seismic waveforms as well as geodetic data. For modeling the local seismic data, we use 3D Green's functions from the Cybershake project, which were made available to us courtesy of the Southern California Earthquake Center (SCEC). The use of 3D Green's functions allows us to extend the inversion to higher frequency waveform data and smaller magnitude earthquakes, in addition to achieving improved solutions in general. The ultimate aim of this work is to develop the ability to provide high quality finite fault models within a few hours after any damaging earthquake in Southern California, so that they may be used as input to various post-earthquake assessment tools such as ShakeMap, as well as by the scientific community and other interested parties. Additionally, a systematic determination of finite fault models has value as a resource for scientific studies on detailed earthquake processes, such as rupture dynamics and scaling relations. We are using an established least-squares finite fault inversion method that has been applied extensively both on large as well as smaller regional earthquakes, in conjunction with the 3D Green's functions, where available, as well as 1D Green's functions for areas for which the Cybershake library has not yet been developed. We are carrying out validation and calibration of this system using significant earthquakes that have occurred in the region over the last two decades, spanning a range of locations and magnitudes (5.4 and higher).
Green's function for electrons in a narrow quantum well in a parallel magnetic field
International Nuclear Information System (INIS)
Horing, Norman J. Morgenstern; Glasser, M. Lawrence; Dong Bing
2005-01-01
Electron dynamics in a narrow quantum well in a parallel magnetic field of arbitrary strength are examined here. We derive an explicit analytical closed-form solution for the Green's function of Landau-quantized electrons in skipping states of motion between the narrow well walls coupled with in-plane translational motion and hybridized with the zero-field lowest subband energy eigenstate. Such Landau-quantized modes are not uniformly spaced
An Application of Green Quality Function Deployment to Designing an Air Conditioner
Peetam Kumar Dehariya; Dr. Devendra Singh Verma
2015-01-01
The paper tackles a systematic and operational approach to Green Quality Function Deployment (GQFD), a customer oriented survey based quality management system with regular improvement in product development. GQFD shows balance between product development and environmental protection. GQFD is not used to determine their attributes and their levels. GQFD captures what product developers “think” would best satisfy customer needs considering Environmental factor. This research used A...
Carrier transport in THz quantum cascade lasers: Are Green's functions necessary?
International Nuclear Information System (INIS)
Matyas, A; Jirauschek, C; Kubis, T; Lugli, P
2009-01-01
We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green's functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a qualitative and quantitative agreement of both methods. Therefore, we show that THz-QCLs can be successfully optimized utilizing the numerically efficient EMC method.
Infrared divergences of Green functions and renormalization in massless theories. 2
International Nuclear Information System (INIS)
Anikin, S.A.; Zav'yalova, O.I.; Karchev, N.I.
1981-01-01
General theorems are proved concerning the infrared finiteness of Green functions in theories including massless particles. Considerations are based on α-representation of Feynman diagrams. Necessory conditions are considered for proving theorems in the case of diagrams with massive lines. Under certain conditions the contribution of the considered sections into the Feynman amplitude is shown to be free from infrared divergences, but only for those subgraphs which involve all the massive lines and contain all the outer vertexes in one affinity component
The gluon Green's function in the BFKL approach at next-to-leading logarithmic accuracy
International Nuclear Information System (INIS)
Andersen, Jeppe R.; Sabio Vera, Agustin
2004-01-01
We investigate the gluon Green's function in the high energy limit of QCD using a recently proposed iterative solution of the Balitsky-Fadin-Kuraev-Lipatov (BFKL) equation at next-to-leading logarithmic (NLL) accuracy. To establish the applicability of this method in the NLL approximation we solve the BFKL equation as originally written by Fadin and Lipatov, and compare the results with previous studies in the leading logarithmic (LL) approximation
Chan, Eugene; Rose, L R Francis; Wang, Chun H
2015-05-01
Existing damage imaging algorithms for detecting and quantifying structural defects, particularly those based on diffraction tomography, assume far-field conditions for the scattered field data. This paper presents a major extension of diffraction tomography that can overcome this limitation and utilises a near-field multi-static data matrix as the input data. This new algorithm, which employs numerical solutions of the dynamic Green's functions, makes it possible to quantitatively image laminar damage even in complex structures for which the dynamic Green's functions are not available analytically. To validate this new method, the numerical Green's functions and the multi-static data matrix for laminar damage in flat and stiffened isotropic plates are first determined using finite element models. Next, these results are time-gated to remove boundary reflections, followed by discrete Fourier transform to obtain the amplitude and phase information for both the baseline (damage-free) and the scattered wave fields. Using these computationally generated results and experimental verification, it is shown that the new imaging algorithm is capable of accurately determining the damage geometry, size and severity for a variety of damage sizes and shapes, including multi-site damage. Some aspects of minimal sensors requirement pertinent to image quality and practical implementation are also briefly discussed. Copyright © 2015 Elsevier B.V. All rights reserved.
The infinite medium Green's function for neutron transport in plane geometry 40 years later
International Nuclear Information System (INIS)
Ganapol, B.D.
1993-01-01
In 1953, the first of what was supposed to be two volumes on neutron transport theory was published. The monograph, entitled open-quotes Introduction to the Theory of Neutron Diffusionclose quotes by Case et al., appeared as a Los Alamos National Laboratory report and was to be followed by a second volume, which never appeared as intended because of the death of Placzek. Instead, Case and Zweifel collaborated on the now classic work entitled Linear Transport Theory 2 in which the underlying mathematical theory of linear transport was presented. The initial monograph, however, represented the coming of age of neutron transport theory, which had its roots in radiative transfer and kinetic theory. In addition, it provided the first benchmark results along with the mathematical development for several fundamental neutron transport problems. In particular, one-dimensional infinite medium Green's functions for the monoenergetic transport equation in plane and spherical geometries were considered complete with numerical results to be used as standards to guide code development for applications. Unfortunately, because of the limited computational resources of the day, some numerical results were incorrect. Also, only conventional mathematics and numerical methods were used because the transport theorists of the day were just becoming acquainted with more modern mathematical approaches. In this paper, Green's function solution is revisited in light of modern numerical benchmarking methods with an emphasis on evaluation rather than theoretical results. The primary motivation for considering the Green's function at this time is its emerging use in solving finite and heterogeneous media transport problems
Summable chains of instantons: Green's functions and the Prasad-Sommerfield limit
International Nuclear Information System (INIS)
Boutaleb-Joutei, H.; Chakrabarti, A.; Comtet, A.
1981-01-01
We construct, for each homotopy class, a type of instanton configuration which exhibits many special, simple properties. The basic reason behind such properties is indicated by deriving our configuration in the 't Hooft gauge, starting from a class of particularly simple, static, and self-dual solutions in de Sitter space. Apart from this we consider, in this paper, mostly results for flat Euclidean space. We show that the static solutions are equivalent to multiply charged instantons at the origin in Witten's sense. Green's functions for this class of instanton background are studied. The known flat-space results of Brown et al. are shown to be reducible, for our case, to totally explicit and relatively compact forms. The sums over different indices arising in their formalism are performed. The inversion of a matrix, necessary for the isospin-1 massless scalar field, is carried out explicitly, for our configuration, for arbitrary index of the background instanton field. Green's functions for the Prasad-Sommerfield case are obtained as limits of our results directly in summed-up forms. Green's functions are studied also in de Sitter space. Special features due to periodic time are pointed out
Analytic properties for the honeycomb lattice Green function at the origin
Joyce, G. S.
2018-05-01
The analytic properties of the honeycomb lattice Green function are investigated, where is a complex variable which lies in a plane. This double integral defines a single-valued analytic function provided that a cut is made along the real axis from w = ‑3 to . In order to analyse the behaviour of along the edges of the cut it is convenient to define the limit function where . It is shown that and can be evaluated exactly for all in terms of various hypergeometric functions, where the argument function is always real-valued and rational. The second-order linear Fuchsian differential equation satisfied by is also used to derive series expansions for and which are valid in the neighbourhood of the regular singular points and . Integral representations are established for and , where with . In particular, it is proved that where J 0(z) and Y 0(z) denote Bessel functions of the first and second kind, respectively. The results derived in the paper are utilized to evaluate the associated logarithmic integral where w lies in the cut plane. A new set of orthogonal polynomials which are connected with the honeycomb lattice Green function are also briefly discussed. Finally, a link between and the theory of Pearson random walks in a plane is established.
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
International Nuclear Information System (INIS)
Davis, A.B.; Marshak, A.; Cahalan, R.F.
2001-01-01
We survey radiative Green function theory (1) in linear transport theory where numerical procedures are required to obtain specific results and (2) in the photon diffusion limit (large optical depths) where it is analytically tractable, at least for homogeneous plane-parallel media. We then describe two recent applications of Green function theory to passive cloud remote sensing in the presence of strong three-dimensional transport effects. Finally, we describe recent instrumental breakthroughs in 'off-beam' cloud lidar which is based on direct measurements of radiative Green functions with special attention to the data collected during the Shuttle-based Lidar In-space Technology Experiment (LITE) mission.
Calculation of the exponential function of linear idempotent operators
International Nuclear Information System (INIS)
Chavoya-Aceves, O.; Luna, H.M.
1989-01-01
We give a method to calculate the exponential EXP[A r ] where A is a linear operator which satisfies the reaction A n =I, n is an integer and I is the identity operator. The method is generalised to operators such that A n +1=A and is applied to obtain some Lorentz transformations which generalise the notion of 'boost'. (Author)
Quantum chemical calculations of using density functional theory ...
Indian Academy of Sciences (India)
K RACKESH JAWAHER
2018-02-15
Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...
General Retarded Contact Self-energies in and beyond the Non-equilibrium Green's Functions Method
International Nuclear Information System (INIS)
Kubis, Tillmann; He, Yu; Andrawis, Robert; Klimeck, Gerhard
2016-01-01
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 In 0.5 Ga 0.5 As 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. (paper)
OPE-RχT matching at order αs: hard gluonic corrections to three-point Green functions
International Nuclear Information System (INIS)
Jamin, Matthias; Mateu, Vicent
2008-01-01
In this work we push the matching between the QCD operator product expansion (OPE) and resonance chiral theory (RχT) to order α s . To this end we compute two- and three-point QCD Green functions (GFs) in both theories and compare the results. GFs which are order parameters of chiral symmetry breaking make this matching more transparent and thus we concentrate on those. On the OPE side one needs to calculate the hard-gluon virtual corrections to the quark condensate, and in particular for three-point GFs this computation was hitherto missing. We also discuss the need for including the infinite tower of hadronic states in the hadronic representation of the GF when non-analytic terms such as logarithms are present in the OPE Wilson coefficients
On calculation of zeta function of integral matrix
Czech Academy of Sciences Publication Activity Database
Janáček, Jiří
2009-01-01
Roč. 134, č. 1 (2009), s. 49-58 ISSN 0862-7959 R&D Projects: GA AV ČR(CZ) IAA100110502 Institutional research plan: CEZ:AV0Z50110509 Keywords : Epstein zeta function * integral lattice * Riemann theta function Subject RIV: BA - General Mathematics
Panahi, S F K S; Namiranian, Afshin; Soleimani, Maryam; Jamaati, Maryam
2018-02-07
We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.
Calculation of deuteron wave functions with relativistic interactions
International Nuclear Information System (INIS)
Buck, W.W. III.
1976-01-01
Deuteron wave functions with a repulsive core are obtained numerically from a fully relativistic wave equation introduced by Gross. The numerical technique enables analytic solutions for classes of interactions composed of the relativistic exchanges of a single pion and a single phenomenological meson, sigma. The pion is chosen to interact as a mixture of pseudoscalar and pseudovector. The amount of mixture is determined by a free mixing parameter, lambda, ranging between 1 (pure pseudoscalar) and (pure pseudovector). Each value of lambda corresponds, then, to a different interaction. Solutions are found for lambda = 1, .9, .8, .6, and 0. The wave functions for each interaction come in a group of four. Of the four wave functions, two are the usual S and D state wave functions, while the remaining two, arising out of the relativistic prescription, are identified as 3 P 1 and 1 P 1 wave functions (P state wave functions). For the interactions solved for, the D state probabilities ranged between 5.1 percent and 6.3 percent, while the total P state probabilities ranged between 0.7 percent and 2.7 percent. The method of obtaining solutions was to adjust the sigma meson parameters to give the correct binding energy and a good quadrupole moment. All wave functions obtained are applied to relativistic N-d scattering in the backward direction where the effect of the P states is quite measurable
The Application of Neutron Transport Green's Functions to Threat Scenario Simulation
Thoreson, Gregory G.; Schneider, Erich A.; Armstrong, Hirotatsu; van der Hoeven, Christopher A.
2015-02-01
Radiation detectors provide deterrence and defense against nuclear smuggling attempts by scanning vehicles, ships, and pedestrians for radioactive material. Understanding detector performance is crucial to developing novel technologies, architectures, and alarm algorithms. Detection can be modeled through radiation transport simulations; however, modeling a spanning set of threat scenarios over the full transport phase-space is computationally challenging. Previous research has demonstrated Green's functions can simulate photon detector signals by decomposing the scenario space into independently simulated submodels. This paper presents decomposition methods for neutron and time-dependent transport. As a result, neutron detector signals produced from full forward transport simulations can be efficiently reconstructed by sequential application of submodel response functions.
Analysis of Green's functions and stability problem in models of quantum field theory with solitons
International Nuclear Information System (INIS)
Raczka, R.; Roszkowski, L.
1983-10-01
A class of models of quantum field theory for a multiplet phi-vector=(phi 1 ,...,phisub(N)) of real scalar fields, possessing a particle-like classical solution phi-vector 0 , is considered. A new formula for generating functional for time-ordered Green's functions in terms of effective propagators is derived. The problem of classical and quantum stability is analyzed in detail. It is shown by partly non-perturbative analysis that in the considered models the excited states of mesons do exist and form the trajectories in the plane mass 2 -spin. These trajectories are linear or approximately linear like experimental trajectories. (author)
Towards a lattice calculation of the nucleon structure functions
International Nuclear Information System (INIS)
Goeckeler, M.; Ilgenfritz, M.; Perlt, H.; Rakow, P.; Schierholz, G.; Forschungszentrum Juelich GmbH; Schiller, A.
1994-12-01
We have initiated a programme to compute the lower moments of the unpolarised and polarised deep inelastic structure functions of the nucleon in the quenched approxiation. We review our progress to date. (orig.)
Density functional theory calculations of charge transport properties ...
Indian Academy of Sciences (India)
ZIRAN CHEN
2017-08-04
Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.
Density Functional Calculations of Solid State Heats of Formation
National Research Council Canada - National Science Library
Politzer, Peter
1999-01-01
It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...
International Nuclear Information System (INIS)
Bros, J.
1980-01-01
In this lecture, we present some of the ideas of a global consistent approach to the analytic and monodromic structure of Green's functions and scattering amplitudes of elementary particles on the basis of general quantum field theory. (orig.)
Morgenstern Horing, Norman J
2017-01-01
This book provides an introduction to the methods of coupled quantum statistical field theory and Green's functions. The methods of coupled quantum field theory have played a major role in the extensive development of nonrelativistic quantum many-particle theory and condensed matter physics. This introduction to the subject is intended to facilitate delivery of the material in an easily digestible form to advanced undergraduate physics majors at a relatively early stage of their scientific development. The main mechanism to accomplish this is the early introduction of variational calculus and the Schwinger Action Principle, accompanied by Green's functions. Important achievements of the theory in condensed matter and quantum statistical physics are reviewed in detail to help develop research capability. These include the derivation of coupled field Green's function equations-of-motion for a model electron-hole-phonon system, extensive discussions of retarded, thermodynamic and nonequilibrium Green's functions...
Miyake, Kazumasa; Tsuruta, Atsushi
2015-01-01
On the basis of the Luttinger-Ward formalism for the thermodynamic potential, the specific heat of single-component interacting fermion systems with fixed chemical potential is compactly expressed in terms of the fully renormalized Matsubara Green function.
A statistical calculation of the β- strength function
International Nuclear Information System (INIS)
Arvieu, R.; Haq, R.U.; Touchard, J.
1976-01-01
A microscopic calculation of the Gamow-Teller strength between the 0 + ground state of 208 Pb and the 1 + particle-hole states of 208 Bi assuming the particle-hole matrix elements as random numbers with some specified distribution, is described. Under certain conditions for the two-body matrix elements, a G.T. resonance occurs. The stability of this collective state along with the accompanying low energy β - -strength tail is studied for various samples of p-h matrix elements [fr
Kinetic-energy functionals studied by surface calculations
DEFF Research Database (Denmark)
Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.
1998-01-01
The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....
Antisites in III-V semiconductors: Density functional theory calculations
Chroneos, A.; Tahini, Hassan Ali; Schwingenschlö gl, Udo; Grimes, R. W.
2014-01-01
as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I
Basic concepts of Density Functional Theory: Electronic structure calculation
International Nuclear Information System (INIS)
Sharma, B. Indrajit
2016-01-01
We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)
Nucleon polarizabilities from deuteron Compton scattering within a Green's function hybrid approach
Energy Technology Data Exchange (ETDEWEB)
Hildebrandt, R.P.; Hemmert, T.R. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Griesshammer, H.W. [Technische Universitaet Muenchen, Institut fuer Theoretische Physik (T39), Physik-Department, Garching (Germany); Universitaet Erlangen-Nuernberg, Institut fuer Theoretische Physik III, Naturwissenschaftliche Fakultaet I, Erlangen (Germany); The George Washington University, Center for Nuclear Studies, Department of Physics, Washington DC (United States)
2010-10-15
We examine elastic Compton scattering from the deuteron for photon energies ranging from zero to 100MeV, using state-of-the-art deuteron wave functions and NN potentials. Nucleon-nucleon rescattering between emission and absorption of the two photons is treated by Green's functions in order to ensure gauge invariance and the correct Thomson limit. With this Green's function hybrid approach, we fulfill the low-energy theorem of deuteron Compton scattering and there is no significant dependence on the deuteron wave function used. Concerning the nucleon structure, we use the chiral effective field theory with explicit {delta} (1232) degrees of freedom within the small-scale expansion up to leading-one-loop order. Agreement with available data is good at all energies. Our 2-parameter fit to all elastic {gamma} d data leads to values for the static isoscalar dipole polarizabilities which are in excellent agreement with the isoscalar Baldin sum rule. Taking this value as additional input, we find {alpha}{sub E}{sup s} = (11.3{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and {beta}{sub M}{sup s} = (3.2{+-}0.7(stat){+-}0.6(Baldin){+-}1(theory)){sup .}10{sup -4} fm{sup 3} and conclude by comparison to the proton numbers that neutron and proton polarizabilities are the same within rather small errors. (orig.)
Challenging Density Functional Theory Calculations with Hemes and Porphyrins
de Visser, Sam P.; Stillman, Martin J.
2016-01-01
In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1). This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties. PMID:27070578
Challenging Density Functional Theory Calculations with Hemes and Porphyrins
Directory of Open Access Journals (Sweden)
Sam P. de Visser
2016-04-01
Full Text Available In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1. This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties.
Cryptochrome photoreceptors in green algae: Unexpected versatility of mechanisms and functions.
Kottke, Tilman; Oldemeyer, Sabine; Wenzel, Sandra; Zou, Yong; Mittag, Maria
2017-10-01
Green algae have a highly complex and diverse set of cryptochrome photoreceptor candidates including members of the following subfamilies: plant, plant-like, animal-like, DASH and cryptochrome photolyase family 1 (CPF1). While some green algae encode most or all of them, others lack certain members. Here we present an overview about functional analyses of so far investigated cryptochrome photoreceptors from the green algae Chlamydomonas reinhardtii (plant and animal-like cryptochromes) and Ostreococcus tauri (CPF1) with regard to their biological significance and spectroscopic properties. Cryptochromes of both algae have been demonstrated recently to be involved to various extents in circadian clock regulation and in Chlamydomonas additionally in life cycle control. Moreover, CPF1 even performs light-driven DNA repair. The plant cryptochrome and CPF1 are UVA/blue light receptors, whereas the animal-like cryptochrome responds to almost the whole visible spectrum including red light. Accordingly, plant cryptochrome, animal-like cryptochrome and CPF1 differ fundamentally in their structural response to light as revealed by their visible and infrared spectroscopic signatures, and in the role of the flavin neutral radical acting as dark form or signaling state. Copyright © 2017 Elsevier GmbH. All rights reserved.
A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation
Plante, Ianik; Wu, Honglu
2014-01-01
Ionizing radiation produces several radiolytic species such as.OH, e-aq, and H. when interacting with biological matter. Following their creation, radiolytic species diffuse and chemically react with biological molecules such as DNA. Despite years of research, many questions on the DNA damage by ionizing radiation remains, notably on the indirect effect, i.e. the damage resulting from the reactions of the radiolytic species with DNA. To simulate DNA damage by ionizing radiation, we are developing a step-by-step radiation chemistry code that is based on the Green's functions of the diffusion equation (GFDE), which is able to follow the trajectories of all particles and their reactions with time. In the recent years, simulations based on the GFDE have been used extensively in biochemistry, notably to simulate biochemical networks in time and space and are often used as the "gold standard" to validate diffusion-reaction theories. The exact GFDE for partially diffusion-controlled reactions is difficult to use because of its complex form. Therefore, the radial Green's function, which is much simpler, is often used. Hence, much effort has been devoted to the sampling of the radial Green's functions, for which we have developed a sampling algorithm This algorithm only yields the inter-particle distance vector length after a time step; the sampling of the deviation angle of the inter-particle vector is not taken into consideration. In this work, we show that the radial distribution is predicted by the exact radial Green's function. We also use a technique developed by Clifford et al. to generate the inter-particle vector deviation angles, knowing the inter-particle vector length before and after a time step. The results are compared with those predicted by the exact GFDE and by the analytical angular functions for free diffusion. This first step in the creation of the radiation chemistry code should help the understanding of the contribution of the indirect effect in the
Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom
Baseden, Kyle A.; Tye, Jesse W.
2014-01-01
Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…
Energy Technology Data Exchange (ETDEWEB)
Thiess, Alexander R.
2011-12-19
In this thesis we present the development of the self-consistent, full-potential Korringa-Kohn-Rostoker (KKR) Green function method KKRnano for calculating the electronic properties, magnetic interactions, and total energy including all electrons on the basis of the density functional theory (DFT) on high-end massively parallelized high-performance computers for supercells containing thousands of atoms without sacrifice of accuracy. KKRnano was used for the following two applications. The first application is centered in the field of dilute magnetic semiconductors. In this field a new promising material combination was identified: gadolinium doped gallium nitride which shows ferromagnetic ordering of colossal magnetic moments above room temperature. It quickly turned out that additional extrinsic defects are inducing the striking properties. However, the question which kind of extrinsic defects are present in experimental samples is still unresolved. In order to shed light on this open question, we perform extensive studies of the most promising candidates: interstitial nitrogen and oxygen, as well as gallium vacancies. By analyzing the pairwise magnetic coupling among defects it is shown that nitrogen and oxygen interstitials cannot support thermally stable ferromagnetic order. Gallium vacancies, on the other hand, facilitate an important coupling mechanism. The vacancies are found to induce large magnetic moments on all surrounding nitrogen sites, which then couple ferromagnetically both among themselves and with the gadolinium dopants. Based on a statistical evaluation it can be concluded that already small concentrations of gallium vacancies can lead to a distinct long-range ferromagnetic ordering. Beyond this important finding we present further indications, from which we infer that gallium vacancies likely cause the striking ferromagnetic coupling of colossal magnetic moments in GaN:Gd. The second application deals with the phase-change material germanium
International Nuclear Information System (INIS)
Thiess, Alexander R.
2011-01-01
In this thesis we present the development of the self-consistent, full-potential Korringa-Kohn-Rostoker (KKR) Green function method KKRnano for calculating the electronic properties, magnetic interactions, and total energy including all electrons on the basis of the density functional theory (DFT) on high-end massively parallelized high-performance computers for supercells containing thousands of atoms without sacrifice of accuracy. KKRnano was used for the following two applications. The first application is centered in the field of dilute magnetic semiconductors. In this field a new promising material combination was identified: gadolinium doped gallium nitride which shows ferromagnetic ordering of colossal magnetic moments above room temperature. It quickly turned out that additional extrinsic defects are inducing the striking properties. However, the question which kind of extrinsic defects are present in experimental samples is still unresolved. In order to shed light on this open question, we perform extensive studies of the most promising candidates: interstitial nitrogen and oxygen, as well as gallium vacancies. By analyzing the pairwise magnetic coupling among defects it is shown that nitrogen and oxygen interstitials cannot support thermally stable ferromagnetic order. Gallium vacancies, on the other hand, facilitate an important coupling mechanism. The vacancies are found to induce large magnetic moments on all surrounding nitrogen sites, which then couple ferromagnetically both among themselves and with the gadolinium dopants. Based on a statistical evaluation it can be concluded that already small concentrations of gallium vacancies can lead to a distinct long-range ferromagnetic ordering. Beyond this important finding we present further indications, from which we infer that gallium vacancies likely cause the striking ferromagnetic coupling of colossal magnetic moments in GaN:Gd. The second application deals with the phase-change material germanium
Excited state artefacts in calculations of hadron 3-point functions
International Nuclear Information System (INIS)
Schaefer, Andreas
2014-01-01
High energy particle physics experiments, as presently conducted, e.g., at LHC, CERN, Geneva are among the most expensive human research efforts. At LHC protons are collided at very high energy resulting in the production of very many hadrons and a few rare particles, like the Higgs boson, the decay products of which one tries to identify reliably. For any such effort it is crucial to understand well the structure of protons and the interactions between its constituents, quarks and gluons. In addition, investigating hadron structure is also a prominent research area in its own right because QCD is one of the fundamental interactions of the standard model and its non-perturbative aspects are still only little understood. Lattice QCD has the potential to provide this information and in many aspects is complementary to direct experiments which can not address all aspects unambiguously. However, lattice QCD requires to take the combined limit of large volume, small lattice spacing, huge statistics and physical quark masses. The very substantial increase of computing power in recent years has allowed to reach the large volume and large statistics limit and in this project also the physical mass limit. (Other lattice collaborations addressing similar physics questions have reached the same limits in parallel, but this is not a problem, because one needs anyway independent confirmation with several lattice actions to be sure that the remaining artifacts are really under control.) The only limit which could not be reached so far is that of small enough lattice constants, see below. Let us note that there is a fundamental difference between lattice simulations which calculate known quantities, like masses, which are thus tests of QCD and the ideas of lattice QCD (which are already generally accepted) and lattice calculations for, e.g. Generalized Parton Distributions (GPDs), Transverse Momentum Parton distributions (TMDs), Double Distributions (DDs), Distribution Amplitudes
Calculations of higher twist distribution functions in the MIT bag model
International Nuclear Information System (INIS)
Signal, A.I.
1997-01-01
We calculate all twist-2, -3 and -4 parton distribution functions involving two quark correlations using the wave function of the MIT bag model. The distributions are evolved up to experimental scales and combined to give the various nucleon structure functions. Comparisons with recent experimental data on higher twist structure functions at moderate values of Q 2 give good agreement with the calculated structure functions. (orig.)
International Nuclear Information System (INIS)
Nazareth, J. L.
1979-01-01
1 - Description of problem or function: OCOPTR and DRVOCR are computer programs designed to find minima of non-linear differentiable functions f: R n →R with n dimensional domains. OCOPTR requires that the user only provide function values (i.e. it is a derivative-free routine). DRVOCR requires the user to supply both function and gradient information. 2 - Method of solution: OCOPTR and DRVOCR use the variable metric (or quasi-Newton) method of Davidon (1975). For OCOPTR, the derivatives are estimated by finite differences along a suitable set of linearly independent directions. For DRVOCR, the derivatives are user- supplied. Some features of the codes are the storage of the approximation to the inverse Hessian matrix in lower trapezoidal factored form and the use of an optimally-conditioned updating method. Linear equality constraints are permitted subject to the initial Hessian factor being chosen correctly. 3 - Restrictions on the complexity of the problem: The functions to which the routine is applied are assumed to be differentiable. The routine also requires (n 2 /2) + 0(n) storage locations where n is the problem dimension
Antisites in III-V semiconductors: Density functional theory calculations
Chroneos, A.
2014-07-14
Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.
Analysis of the phonon surface specific heat using Green function techniques
International Nuclear Information System (INIS)
Carrico, A.S.; Albuquerque, E.L.
1980-01-01
Green functions are derived for the displacement associated with acoustic vibrations in isotropic elastic media and used to evaluate the surface specific heat in the harmonic approximation. We consider only the low-temperature limit case since, provided K B 1/h is very samll, we can replace the dispersion relation for the three acoustic branches by its long-wavelenghts form. The contributions of surface elastic waves ot the Rayleigh and Love types are pointed out and their features discussed. The nature of the result and their relations to previous work in this field is also presented and discussed. (author) [pt
International Nuclear Information System (INIS)
Wapenaar, Kees
2004-01-01
A correlation-type reciprocity theorem is used to show that the elastodynamic Green's function of any inhomogeneous medium (random or deterministic) can be retrieved from the cross correlation of two recordings of a wave field at different receiver locations at the free surface. Unlike in other derivations, which apply to diffuse wave fields in random media or irregular finite bodies, no assumptions are made about the diffusivity of the wave field. In a second version, it is assumed that the wave field is diffuse due to many uncorrelated sources inside the medium
Carrier transport in THz quantum cascade lasers: Are Green's functions necessary?
Energy Technology Data Exchange (ETDEWEB)
Matyas, A; Jirauschek, C [Emmy Noether Research Group ' Modeling of Quantum Cascade Devices' , TU Muenchen, D-80333 Muenchen (Germany); Kubis, T [Walter Schottky Institute, TU Muenchen, D-85748 Garching (Germany); Lugli, P, E-mail: alparmat@mytum.d [Institute of Nanoelectronics, TU Muenchen, D-80333 Muenchen (Germany)
2009-11-15
We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green's functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a qualitative and quantitative agreement of both methods. Therefore, we show that THz-QCLs can be successfully optimized utilizing the numerically efficient EMC method.
A Green's function solution for a rectangular heat source on an infinite plate
International Nuclear Information System (INIS)
Bainbridge, B.L.
1989-01-01
The applications associated with a rectangular heat source on an infinite plate range from integrated circuits to thin film heat flux sensors on thin substrates. The particular problem from which the solution is developed concerns the use of a resistive strip for monitoring currents generated in circuits exposed to electromagnetic fields. The Green's function formulation is solved by using early and late time approximations for which analytical solutions can be derived. In this paper expressions are developed for three sets of boundary conditions and compared to the experimental performance of a physical device
Analysis of the phonon surface specific heat using Green function techniques
International Nuclear Information System (INIS)
Silva Carrico, A. da; Albuquerque, E.L. de
1981-01-01
Green functions are derived for the displacement associated with acoustic vibrations in isotropic elastic media and used to evaluate the surface specific heat in the harmonic approximation. Only the low-temperature limit case is considered since, provided K sub(B) T/h is very small, the dispersion relation for the three acoustic branches can be replaced by its long-wavelenght form. The contributions of surface elastic waves of the Rayleigh and Love types are pointed out and their features discussed. The nature of the result and their relations to previous work in this field is also presented and discussed. (Author) [pt
Kuchment, Peter; Raich, Andrew
2012-01-01
Precise asymptotics known for the Green's function of the Laplace operator have found their analogs for periodic elliptic operators of the second order at and below the bottom of the spectrum. Due to the band-gap structure of the spectra of such operators, the question arises whether similar results can be obtained near or at the edges of spectral gaps. As the result of this work shows, this is possible at a spectral edge when the dimension d ≥ 3. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Significance of constraints associated with Green's functions in Hamiltonian perturbation theory
International Nuclear Information System (INIS)
Maharana, L.; Muller-Kirsten, H.J.W.; Wiedemann, A.
1987-01-01
In many formulations of Hamiltonian perturbation theory a Green's function becomes undefined when some parameter is allowed to vanish. Here various examples are discussed to illustrate this phenomenon, and it is shown that they are all realizations of a general theorem. The cases considered are examples in classical mechanics, quantum mechanics, electrodynamics and field theory. The prime object is to illustrate the unity of the examples and thus to make the application of the procedure to field theory models of current interest more transparent. One example that it is referred to is the skyrmion model
Origin of the tail in Green's functions in odd-dimensional space-times
Dai, De-Chang; Stojkovic, Dejan
2013-10-01
It is well known that the scalar field Green's function in odd dimensions has a tail, i.e. a non-zero support inside the light cone, which in turn implies that the Huygens' principle is violated. However, the reason behind this behavior is still not quite clear. In this paper we shed more light on the physical origin of the tail by regularizing the term which is usually ignored in the literature since it vanishes due to the action of the delta function. With this extra term the Green's function does not satisfy the source-free wave equation (in the region outside of the source). We show that this term corresponds to a charge imprinted on the light-cone shell. Unlike the vector field charge, a moving scalar field charge is not Lorentz invariant and is contracted by a factor. If a scalar charge is moving at the speed of light, it appears to be zero in the static (with respect to the original physical charge) observer's frame. However, the field it sources is not entirely on the light cone. Thus, it is likely that this hidden charge sources the mysterious tail in odd dimensions.
International Nuclear Information System (INIS)
Stoltz, G; Lazzeri, M; Mauri, F
2009-01-01
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behaviour of the thermal conductivity as a function of the system length is investigated, using Green's function techniques to compute the transmission across the system. The method is implemented using linear scaling algorithms, which allow us to reach systems of lengths up to L = 2.5 μm (with up to 200 000 atoms). As for 1D systems, it is observed that the conductivity diverges with the system size L. We also observe a dramatic decrease of the thermal conductance for systems of experimental sizes (roughly 80% at room temperature for L = 2.5 μm), when a large fraction of isotopic disorder is introduced. The results obtained with Green's function techniques are compared to results obtained with a Boltzmann description of thermal transport. There is a good agreement between both approaches for systems of experimental sizes, even in the presence of Anderson localization. This is particularly interesting since the computation of the transmission using Boltzmann's equation is much less computationally expensive, so that larger systems may be studied with this method.
About sign-constancy of Green's functions for impulsive second order delay equations
Directory of Open Access Journals (Sweden)
Alexander Domoshnitsky
2014-01-01
Full Text Available We consider the following second order differential equation with delay \\[\\begin{cases} (Lx(t\\equiv{x''(t+\\sum_{j=1}^p {b_{j}(tx(t-\\theta_{j}(t}}=f(t, \\quad t\\in[0,\\omega],\\\\ x(t_j=\\gamma_{j}x(t_j-0, x'(t_j=\\delta_{j}x'(t_j-0, \\quad j=1,2,\\ldots,r. \\end{cases}\\] In this paper we find necessary and sufficient conditions of positivity of Green's functions for this impulsive equation coupled with one or two-point boundary conditions in the form of theorems about differential inequalities. By choosing the test function in these theorems, we obtain simple sufficient conditions. For example, the inequality \\(\\sum_{i=1}^p{b_i(t\\left(\\frac{1}{4}+r\\right}\\lt \\frac{2}{\\omega^2}\\ is a basic one, implying negativity of Green's function of two-point problem for this impulsive equation in the case \\(0\\lt \\gamma_i\\leq{1}\\, \\(0\\lt \\delta_i\\leq{1}\\ for \\(i=1,\\ldots ,p\\.
Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen
2009-10-14
An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.
A nonlinear analytic function expansion nodal method for transient calculations
Energy Technology Data Exchange (ETDEWEB)
Joo, Han Gyn; Park, Sang Yoon; Cho, Byung Oh; Zee, Sung Quun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1998-12-31
The nonlinear analytic function expansion nodal (AFEN) method is applied to the solution of the time-dependent neutron diffusion equation. Since the AFEN method requires both the particular solution and the homogeneous solution to the transient fixed source problem, the derivation of the solution method is focused on finding the particular solution efficiently. To avoid complicated particular solutions, the source distribution is approximated by quadratic polynomials and the transient source is constructed such that the error due to the quadratic approximation is minimized, In addition, this paper presents a new two-node solution scheme that is derived by imposing the constraint of current continuity at the interface corner points. The method is verified through a series of application to the NEACRP PWR rod ejection benchmark problems. 6 refs., 2 figs., 1 tab. (Author)
A nonlinear analytic function expansion nodal method for transient calculations
Energy Technology Data Exchange (ETDEWEB)
Joo, Han Gyn; Park, Sang Yoon; Cho, Byung Oh; Zee, Sung Quun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)
1999-12-31
The nonlinear analytic function expansion nodal (AFEN) method is applied to the solution of the time-dependent neutron diffusion equation. Since the AFEN method requires both the particular solution and the homogeneous solution to the transient fixed source problem, the derivation of the solution method is focused on finding the particular solution efficiently. To avoid complicated particular solutions, the source distribution is approximated by quadratic polynomials and the transient source is constructed such that the error due to the quadratic approximation is minimized, In addition, this paper presents a new two-node solution scheme that is derived by imposing the constraint of current continuity at the interface corner points. The method is verified through a series of application to the NEACRP PWR rod ejection benchmark problems. 6 refs., 2 figs., 1 tab. (Author)
Wavelets as basis functions in electronic structure calculations
International Nuclear Information System (INIS)
Chauvin, C.
2005-11-01
This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)
Yang, Yiqun; Urban, Matthew W; McGough, Robert J
2018-05-15
Shear wave calculations induced by an acoustic radiation force are very time-consuming on desktop computers, and high-performance graphics processing units (GPUs) achieve dramatic reductions in the computation time for these simulations. The acoustic radiation force is calculated using the fast near field method and the angular spectrum approach, and then the shear waves are calculated in parallel with Green's functions on a GPU. This combination enables rapid evaluation of shear waves for push beams with different spatial samplings and for apertures with different f/#. Relative to shear wave simulations that evaluate the same algorithm on an Intel i7 desktop computer, a high performance nVidia GPU reduces the time required for these calculations by a factor of 45 and 700 when applied to elastic and viscoelastic shear wave simulation models, respectively. These GPU-accelerated simulations also compared to measurements in different viscoelastic phantoms, and the results are similar. For parametric evaluations and for comparisons with measured shear wave data, shear wave simulations with the Green's function approach are ideally suited for high-performance GPUs.
Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations
International Nuclear Information System (INIS)
Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang
2010-01-01
Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Lagrange polynomial interpolation method applied in the calculation of the J({xi},{beta}) function
Energy Technology Data Exchange (ETDEWEB)
Fraga, Vinicius Munhoz; Palma, Daniel Artur Pinheiro [Centro Federal de Educacao Tecnologica de Quimica de Nilopolis, RJ (Brazil)]. E-mails: munhoz.vf@gmail.com; dpalma@cefeteq.br; Martinez, Aquilino Senra [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia (COPPE) (COPPE). Programa de Engenharia Nuclear]. E-mail: aquilino@lmp.ufrj.br
2008-07-01
The explicit dependence of the Doppler broadening function creates difficulties in the obtaining an analytical expression for J function . The objective of this paper is to present a method for the quick and accurate calculation of J function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed, of a semi-analytical nature, uses the Lagrange polynomial interpolation method and the Frobenius formulation in the calculation of Doppler broadening function . The results have proven satisfactory from the standpoint of accuracy and processing time. (author)
Lagrange polynomial interpolation method applied in the calculation of the J(ξ,β) function
International Nuclear Information System (INIS)
Fraga, Vinicius Munhoz; Palma, Daniel Artur Pinheiro; Martinez, Aquilino Senra
2008-01-01
The explicit dependence of the Doppler broadening function creates difficulties in the obtaining an analytical expression for J function . The objective of this paper is to present a method for the quick and accurate calculation of J function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed, of a semi-analytical nature, uses the Lagrange polynomial interpolation method and the Frobenius formulation in the calculation of Doppler broadening function . The results have proven satisfactory from the standpoint of accuracy and processing time. (author)
Green's functions for stress-intensity-factors for through cracks emanating from holes
International Nuclear Information System (INIS)
Bhandari, S.; Dubeaux, P.
1981-01-01
We conducted a parametric study of cracks at various elliptical openings in plates. We used five values of ellipticity and ten values of crack lengths at the edge of these holes. The computer program used is based on the Boundary Integral Equation method which requires only the contour of the structure to be segmented. The results concerning the stress distribution in the uncracked structure were verified for the cases where analytical results were available. Moreover the values of the S.I.F. for certain cases were checked through the use of some of the methods available in the literature. The final aim of this parametric study is to come up with simple Green's functions for cracks at holes. This has been possible through: (a) The use of the stress distribution in the uncracked structure (b) The Green's function for a crack in an infinite medium and (c) The principles underlying the Schwarz alternating technique used in the potential theory to resolve problems of finite regions. Finally the procedure is applied to treat a practical case of cracks as fastner holes. (orig.)
Capriotti, Margherita; Sternini, Simone; Lanza di Scalea, Francesco; Mariani, Stefano
2016-04-01
In the field of non-destructive evaluation, defect detection and visualization can be performed exploiting different techniques relying either on an active or a passive approach. In the following paper the passive technique is investigated due to its numerous advantages and its application to thermography is explored. In previous works, it has been shown that it is possible to reconstruct the Green's function between any pair of points of a sensing grid by using noise originated from diffuse fields in acoustic environments. The extraction of the Green's function can be achieved by cross-correlating these random recorded waves. Averaging, filtering and length of the measured signals play an important role in this process. This concept is here applied in an NDE perspective utilizing thermal fluctuations present on structural materials. Temperature variations interacting with thermal properties of the specimen allow for the characterization of the material and its health condition. The exploitation of the thermographic image resolution as a dense grid of sensors constitutes the basic idea underlying passive thermography. Particular attention will be placed on the creation of a proper diffuse thermal field, studying the number, placement and excitation signal of heat sources. Results from numerical simulations will be presented to assess the capabilities and performances of the passive thermal technique devoted to defect detection and imaging of structural components.
Cancellation of spurious arrivals in Green's function extraction and the generalized optical theorem
Snieder, R.; Van Wijk, K.; Haney, M.; Calvert, R.
2008-01-01
The extraction of the Green's function by cross correlation of waves recorded at two receivers nowadays finds much application. We show that for an arbitrary small scatterer, the cross terms of scattered waves give an unphysical wave with an arrival time that is independent of the source position. This constitutes an apparent inconsistency because theory predicts that such spurious arrivals do not arise, after integration over a complete source aperture. This puzzling inconsistency can be resolved for an arbitrary scatterer by integrating the contribution of all sources in the stationary phase approximation to show that the stationary phase contributions to the source integral cancel the spurious arrival by virtue of the generalized optical theorem. This work constitutes an alternative derivation of this theorem. When the source aperture is incomplete, the spurious arrival is not canceled and could be misinterpreted to be part of the Green's function. We give an example of how spurious arrivals provide information about the medium complementary to that given by the direct and scattered waves; the spurious waves can thus potentially be used to better constrain the medium. ?? 2008 The American Physical Society.
Recombination yield of geminate radical pairs in low magnetic fields - A Green's function method
International Nuclear Information System (INIS)
Doktorov, A.B.; Hansen, M.J.; Pedersen, J. Boiden
2006-01-01
An analytic expression for the recombination yield of a geminate radical pair with a single spin one half nuclei is derived. The expression is valid for any field strength of the static magnetic field. It is assumed that the spin mixing is caused solely by the hyperfine interaction of the nuclear spin and the difference in Zeeman energies of the two radical partners, that the recombination occurs at the distance of closest approach, and that there is a locally strong dephasing at contact. This is a special result of a new general approach where a Green's function technique is used to recast the stochastic Liouville equation into a low dimensional matrix equation that is particularly convenient for locally strong dephasing systems. The equation is expressed in terms of special values (determined by the magnetic parameters) of the Green's function for the relative motion of the radicals and it is therefore valid for any motional model, e.g. diffusion, one and two site models. The applicability of the strong dephasing approximation is illustrated by comparison with numerical exact results
Source analysis using regional empirical Green's functions: The 2008 Wells, Nevada, earthquake
Mendoza, C.; Hartzell, S.
2009-01-01
We invert three-component, regional broadband waveforms recorded for the 21 February 2008 Wells, Nevada, earthquake using a finite-fault methodology that prescribes subfault responses using eight MW∼4 aftershocks as empirical Green's functions (EGFs) distributed within a 20-km by 21.6-km fault area. The inversion identifies a seismic moment of 6.2 x 1024 dyne-cm (5.8 MW) with slip concentrated in a compact 6.5-km by 4-km region updip from the hypocenter. The peak slip within this localized area is 88 cm and the stress drop is 72 bars, which is higher than expected for Basin and Range normal faults in the western United States. The EGF approach yields excellent fits to the complex regional waveforms, accounting for strong variations in wave propagation and site effects. This suggests that the procedure is useful for studying moderate-size earthquakes with limited teleseismic or strong-motion data and for examining uncertainties in slip models obtained using theoretical Green's functions.
Use of time space Green's functions in the computation of transient eddy current fields
International Nuclear Information System (INIS)
Davey, K.; Turner, L.
1988-01-01
The utility of integral equations to solve eddy current problems has been borne out by numerous computations in the past few years, principally in sinusoidal steady-state problems. This paper attempts to examine the applicability of the integral approaches in both time and space for the more generic transient problem. The basic formulation for the time space Green's function approach is laid out. A technique employing Gauss-Laguerre integration is employed to realize the temporal solution, while Gauss--Legendre integration is used to resolve the spatial field character. The technique is then applied to the fusion electromagnetic induction experiments (FELIX) cylinder experiments in both two and three dimensions. It is found that quite accurate solutions can be obtained using rather coarse time steps and very few unknowns; the three-dimensional field solution worked out in this context used basically only four unknowns. The solution appears to be somewhat sensitive to the choice of time step, a consequence of a numerical instability imbedded in the Green's function near the origin
Temperature-dependent striped antiferromagnetism of LaFeAsO in a Green's function approach
International Nuclear Information System (INIS)
Liu Guibin; Liu Banggui
2009-01-01
We use a Green's function method to study the temperature-dependent average moment and magnetic phase-transition temperature of the striped antiferromagnetism of LaFeAsO, and other similar compounds, as the parents of FeAs-based superconductors. We consider the nearest and the next-nearest couplings in the FeAs layer, and the nearest coupling for inter-layer spin interaction. The dependence of the transition temperature T N and the zero-temperature average spin on the interaction constants is investigated. We obtain an analytical expression for T N and determine our temperature-dependent average spin from zero temperature to T N in terms of unified self-consistent equations. For LaFeAsO, we obtain a reasonable estimation of the coupling interactions with the experimental transition temperature T N = 138 K. Our results also show that a non-zero antiferromagnetic (AFM) inter-layer coupling is essential for the existence of a non-zero T N , and the many-body AFM fluctuations reduce substantially the low-temperature magnetic moment per Fe towards the experimental value. Our Green's function approach can be used for other FeAs-based parent compounds and these results should be useful to understand the physical properties of FeAs-based superconductors.
International Nuclear Information System (INIS)
Johansson, Malin B; Niklasson, Gunnar A; Österlund, Lars; Baldissera, Gustavo; Persson, Clas; Valyukh, Iryna; Arwin, Hans
2013-01-01
The optical and electronic properties of nanocrystalline WO 3 thin films prepared by reactive dc magnetron sputtering at different total pressures (P tot ) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low P tot 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 E g ≈ 3.1 eV, which increase with increasing P tot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO 3 , and monoclinic γ- and ε-WO 3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO 3 and γ-WO 3 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 E g in ε-WO 3 is higher than in the δ-WO 3 and γ-WO 3 phases, which provides an explanation for the P tot dependence of the optical data. (paper)
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.
Energy Technology Data Exchange (ETDEWEB)
Ko, Hanok; Jhung, Myung Jo [Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of); Choi, Jaeboong [Sungkyunkwan Univ., Suwon (Korea, Republic of)
2014-02-15
About 40% of reactors in the world are being operated beyond design life or are approaching the end of their life cycle. During long-term operation, various degradation mechanisms occur. Fatigue caused by alternating operational stresses in terms of temperature or pressure change is an important damage mechanism in continued operation of nuclear power plants. To monitor the fatigue damage of components, Fatigue Monitoring System (FMS) has been installed. Most FMSs have used Green's Function Approach (GFA) to calculate the thermal stresses rapidly. However, if temperature-dependent material properties are used in a detailed FEM, there is a maximum peak stress discrepancy between a conventional GFA and a detailed FEM because constant material properties are used in a conventional method. Therefore, if a conventional method is used in the fatigue evaluation, thermal stresses for various operating cycles may be calculated incorrectly and it may lead to an unreliable estimation. So, in this paper, the modified GFA which can consider temperature-dependent material properties is proposed by using an artificial neural network and weight factor. To verify the proposed method, thermal stresses by the new method are compared with those by FEM. Finally, pros and cons of the new method as well as technical findings from the assessment are discussed.
DEFF Research Database (Denmark)
Stradi, Daniele; Martinez, Umberto; Blom, Anders
2016-01-01
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex physics governing their operating principles. Here we introduce...... an atomistic approach based on density functional theory and nonequilibrium Green's function, which includes all the relevant ingredients required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via I-Vbias curve simulations. We apply...... interfaces as it neglects electron tunneling, and that finite-size atomistic models have problems in describing these interfaces in the presence of doping due to a poor representation of space-charge effects. Conversely, the present method deals effectively with both issues, thus representing a valid...
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.
International Nuclear Information System (INIS)
Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So
2017-01-01
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 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.
Audebert, Chloe; Vignon-Clementel, Irene E
2018-03-30
The indocyanine green (ICG) clearance, presented as plasma disappearance rate is, presently, a reliable method to estimate the hepatic "function". However, this technique is not instantaneously available and thus cannot been used intra-operatively (during liver surgery). Near-infrared spectroscopy enables to assess hepatic ICG concentration over time in the liver tissue. This article proposes to extract more information from the liver intensity dynamics by interpreting it through a dedicated pharmacokinetics model. In order to account for the different exchanges between the liver tissues, the proposed model includes three compartments for the liver model (sinusoids, hepatocytes and bile canaliculi). The model output dependency to parameters is studied with sensitivity analysis and solving an inverse problem on synthetic data. The estimation of model parameters is then performed with in-vivo measurements in rabbits (El-Desoky et al. 1999). Parameters for different liver states are estimated, and their link with liver function is investigated. A non-linear (Michaelis-Menten type) excretion rate from the hepatocytes to the bile canaliculi was necessary to reproduce the measurements for different liver conditions. In case of bile duct ligation, the model suggests that this rate is reduced, and that the ICG is stored in the hepatocytes. Moreover, the level of ICG remains high in the blood following the ligation of the bile duct. The percentage of retention of indocyanine green in blood, which is a common test for hepatic function estimation, is also investigated with the model. The impact of bile duct ligation and reduced liver inflow on the percentage of ICG retention in blood is studied. The estimation of the pharmacokinetics model parameters may lead to an evaluation of different liver functions. Copyright © 2018 Elsevier B.V. All rights reserved.
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Rodrigues, Rafael de Lima [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Vaidya, Arvind Narayan [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Fisica
2001-12-01
Using the spectral theorema in context of Green's function in momentum space of neutrons in the magnetic field of a linear conductor with current the bound state energy spectrum and eigenfunctions are deduced. It's also pointed out that this problem present a new scenary of Green's function in non-relativistic quantum mechanics. (author)
Anomalies in Ward identities revisited. Explicit calculation of the three point functions
International Nuclear Information System (INIS)
Dalmolin, Fabricio Tronco
2007-01-01
others already performed within the same issue. In particular, in one of such investigation a pioneer and traditional reference has been revisited by using the alternative strategy mentioned above. In such study, a systematic treatment of purely fermionic one, two and three point functions, associated to scalar, pseudo-scalar, vector and axial-vector densities, has done. There, however, only the explicit expressions for one and two point functions were developed. The conclusions pointed out, in a very clear way, that the association between intrinsic ambiguities of the perturbative calculation and violations in symmetry properties is not consistent. At the same time, it was concluded that only in an investigation where the explicit forms for the three point functions involved are considered clean and sound conclusions can be extracted. This is due to the fact that, in the relevant symmetry properties, it is involved three ward identities and a low energy limit. This is precisely the main purpose of the present work: to promote a detailed investigation of the relations among green functions and ward identities, within the context of a model having only one specie of 1/2 spin fermionic field, that consider all the amplitudes having superficial degree of divergence higher than the logarithmic one, in a similar way as that made in the work of Gerstein and Jackiw, taking however the explicit form for the three point functions. This is one to get in the analysis, simultaneously, the ward identities and the low energy limits involved in the anomalous amplitudes as required by the Sutherland-Veltman theorem, in order to get an adequate understanding of the anomaly phenomena. We will show that our final results can be mapped in those found with the use of the Dimensional Regularization, in situation where this technique can be applied, or in those of Gerstein and Jackiw, however with conflicting interpretations. Finally, we will show that in the context of the adopted technique
Green leaf volatiles: biosynthesis, biological functions and their applications in biotechnology.
ul Hassan, Muhammad Naeem; Zainal, Zamri; Ismail, Ismanizan
2015-08-01
Plants have evolved numerous constitutive and inducible defence mechanisms to cope with biotic and abiotic stresses. These stresses induce the expression of various genes to activate defence-related pathways that result in the release of defence chemicals. One of these defence mechanisms is the oxylipin pathway, which produces jasmonates, divinylethers and green leaf volatiles (GLVs) through the peroxidation of polyunsaturated fatty acids (PUFAs). GLVs have recently emerged as key players in plant defence, plant-plant interactions and plant-insect interactions. Some GLVs inhibit the growth and propagation of plant pathogens, including bacteria, viruses and fungi. In certain cases, GLVs released from plants under herbivore attack can serve as aerial messengers to neighbouring plants and to attract parasitic or parasitoid enemies of the herbivores. The plants that perceive these volatile signals are primed and can then adapt in preparation for the upcoming challenges. Due to their 'green note' odour, GLVs impart aromas and flavours to many natural foods, such as vegetables and fruits, and therefore, they can be exploited in industrial biotechnology. The aim of this study was to review the progress and recent developments in research on the oxylipin pathway, with a specific focus on the biosynthesis and biological functions of GLVs and their applications in industrial biotechnology. © 2015 Society for Experimental Biology, Association of Applied Biologists and John Wiley & Sons Ltd.
Surface Functionalization of “Rajshahi Silk” Using Green Silver Nanoparticles
Directory of Open Access Journals (Sweden)
Sakil Mahmud
2017-09-01
Full Text Available In this study, a novel functionalization approach has been addressed by using sodium alginate (Na-Alg assisted green silver nanoparticles (AgNPs on traditional “Rajshahi silk” fabric via an exhaustive method. The synthesized nanoparticles and coated silk fabrics were characterized by different techniques, including ultraviolet–visible spectroscopy (UV–vis spectra, scanning electron microscopy (SEM, transmission electron microscopy (TEM, energy dispersive X-ray spectroscopy (EDS, X-ray diffraction (XRD, thermogravimetric analysis (TGA, and Fourier transform infrared spectroscopy (FT-IR, which demonstrated that AgNPs with an average size of 6–10 nm were consistently deposited in the fabric surface under optimized conditions (i.e., pH 4, temperature 40 °C, and time 40 min. The silk fabrics treated with AgNPs showed improved colorimetric values and color fastness properties. Moreover, the UV-protection ability and antibacterial activity, as well as other physical properties—including tensile properties, the crease recovery angle, bending behavior, the yellowness index, and wettability (surface contact angle of the AgNPs-coated silk were distinctly augmented. Therefore, green AgNPs-coated traditional silk with multifunctional properties has high potential in the textile industry.
Broggini, Filippo; Wapenaar, Kees; van der Neut, Joost; Snieder, Roel
2014-01-01
An iterative method is presented that allows one to retrieve the Green's function originating from a virtual source located inside a medium using reflection data measured only at the acquisition surface. In addition to the reflection response, an estimate of the travel times corresponding to the direct arrivals is required. However, no detailed information about the heterogeneities in the medium is needed. The iterative scheme generalizes the Marchenko equation for inverse scattering to the seismic reflection problem. To give insight in the mechanism of the iterative method, its steps for a simple layered medium are analyzed using physical arguments based on the stationary phase method. The retrieved Green's wavefield is shown to correctly contain the multiples due to the inhomogeneities present in the medium. Additionally, a variant of the iterative scheme enables decomposition of the retrieved wavefield into its downgoing and upgoing components. These wavefields then enable creation of a ghost-free image of the medium with either cross correlation or multidimensional deconvolution, presenting an advantage over standard prestack migration.
Development of multi-functional streetscape green infrastructure using a performance index approach
International Nuclear Information System (INIS)
Tiwary, A.; Williams, I.D.; Heidrich, O.; Namdeo, A.; Bandaru, V.; Calfapietra, C.
2016-01-01
This paper presents a performance evaluation framework for streetscape vegetation. A performance index (PI) is conceived using the following seven traits, specific to the street environments – Pollution Flux Potential (PFP), Carbon Sequestration Potential (CSP), Thermal Comfort Potential (TCP), Noise Attenuation Potential (NAP), Biomass Energy Potential (BEP), Environmental Stress Tolerance (EST) and Crown Projection Factor (CPF). Its application is demonstrated through a case study using fifteen street vegetation species from the UK, utilising a combination of direct field measurements and inventoried literature data. Our results indicate greater preference to small-to-medium size trees and evergreen shrubs over larger trees for streetscaping. The proposed PI approach can be potentially applied two-fold: one, for evaluation of the performance of the existing street vegetation, facilitating the prospects for further improving them through management strategies and better species selection; two, for planning new streetscapes and multi-functional biomass as part of extending the green urban infrastructure. - Highlights: • A performance evaluation framework for streetscape vegetation is presented. • Seven traits, relevant to street vegetation, are included in a performance index (PI). • The PI approach is applied to quantify and rank fifteen street vegetation species. • Medium size trees and evergreen shrubs are found more favourable for streetscapes. • The PI offers a metric for developing sustainable streetscape green infrastructure. - A performance index is developed and applied to fifteen vegetation species indicating greater preference to medium size trees and evergreen shrubs for streetscaping.
International Nuclear Information System (INIS)
Son, In Ho; An, Deuk Man
2012-01-01
In fracture mechanics, the weight function can be used for calculating stress intensity factors. In this paper, a two dimensional electroelastic analysis is performed on a transversely isotropic piezoelectric material with an open crack. A plane strain formulation of the piezoelectric problem is solved within the Leknitskii formalism. Weight function theory is extended to piezoelectric materials. The stress intensity factors and electric displacement intensity factor are calculated by the weight function theory
International Nuclear Information System (INIS)
Aurenche, P.; Becherrawy, T.
1991-07-01
The predictions of the real-time and the imaginary-time formalisms of Finite Temperature Field Theory is compared. Retarded and advanced amplitudes are constructed in the real-time formalism which are linear combinations of the usual time-ordered thermo-field dynamics amplitudes. These amplitudes can be easily compared to the various analytically continued amplitudes of the imaginary-time formalism. Explicit calculation of the 2,3 and 4-point Green's functions in φ 3 field theory is done in the one and two-loop approximations, and the compatibility of the two formalisms is shown. (author) 17 refs., 12 figs
Energy Technology Data Exchange (ETDEWEB)
Polinger, V., E-mail: polinv@uw.edu [Department of Physics, University of Washington, Seattle, WA 98195-1560 (United States); Garcia-Fernandez, P. [Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Avenida de los Castros s/n, E-39005 Santander (Spain); Bersuker, I.B. [Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712-0165 (United States)
2015-01-15
The local origin of dipolar distortions in ABO{sub 3} perovskite crystals is reexamined by means of a novel approach, the Green's function method augmented by DFT computations. The ferroelectric distortions are shown to be induced by the pseudo Jahn–Teller effect (PJTE). The latter involves vibronic hybridization (admixture) of the ground state to same-spin opposite-parity excited electronic bands. Similar to numerous molecular calculations, the PJT approach provides a deeper insight into the nature of chemical bonding in the octahedral cluster [BO{sub 6}] and, in particular, reveals the local origin of its polar instability. This allows predicting directly which transition ions can create ferroelectricity. In particular, the necessary conditions are established when an ABO{sub 3} perovskite crystal with an electronic d{sup n} configuration of the complex ion [BO{sub 6}] can possess both proper ferroelectric and magnetic properties. Distinguished from the variety of cluster approaches to local properties, the Green's function method includes the influence of the local vibronic-coupling perturbation on the whole crystal via the inter-cell interaction responsible for creation of electronic and vibrational bands. Calculated Green's functions combined with the corresponding numeric estimates for the nine electronic bands, their density of states, and the local adiabatic potential energy surface (APES) confirm the eight-minimum form of this surface and feasibility of the PJT origin of the polar instability in BaTiO{sub 3}. We show also that multicenter long-range dipole–dipole interactions critically depend on the PJTE largely determining the magnitude of the local dipoles. DFT calculations for the bulk crystal and its clusters confirm that the dipolar distortions are of local origin, but become possible only when their influence on (relaxation of) the whole lattice is taken into account. The results are shown to be in full qualitative and
Braaker, Sonja; Obrist, Martin Karl; Ghazoul, Jaboury; Moretti, Marco
2017-01-01
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
Progress in Non-equilibrium Green's Functions (PNGF VI)
International Nuclear Information System (INIS)
2016-01-01
The sixth interdisciplinary conference 'Progress in Non-equilibrium Green's Functions' (PNGF6) took place at Lund University, Sweden, on 17-21 August 2015. The conference was attended by 60 scientists, from Europe and overseas, sharing an interest in Green's function methods and/or non-equilibrium phenomena. At the conference, 34 invited and contributed talks were given, together with a poster session with 17 contributions. As its predecessors (Rostock 1999, Dresden 2002, Kiel 2005, Glasgow 2009, Jyväskylä 2012) did, the conference succeeded in gathering different communities for the exchange of recent developments and results. Among the topics of the conference, we mention approaches for strongly correlated systems, improvements of existing perturbative many-body schemes, electron-phonon/-photon interactions in time-dependent treatments, numerical scalability of NEGF approaches, connections with other non-equilibrium methods and concrete physical applications. For the latter, we mention quantum transport, semiconductor kinetics, multiply excited states in atoms and ions, nuclear reactions, high energy physics, quantum cascade lasers, strongly correlated model systems, graphene-nanostructures, optoelectronics, superconductors, spin-dynamics, photovoltaics, excitations in atoms and ions and time-resolved spectroscopy. The present volume contains 20 articles from participants of PNGF6, devoted to these topics. Compared to previous conferences, a completely novel and successful aspect of PNGF6 was the participation of experimentalists among the invited speakers, to establish a connection between emerging experimental techniques (for example, time-dependent spectroscopies) and the theoretical NEGF community. As at the previous PNGF conferences, the atmosphere was friendly and exciting at the same time, favoring vivid and stimulating discussions among experienced scientists, young researchers and students. The conference would not have been
Cassettari, Vanessa Mello Granado; Machado, Nilton Carlos; Lourenção, Pedro Luiz Toledo de Arruda; Carvalho, Marry Assis; Ortolan, Erika Veruska Paiva
2018-01-05
Evaluate the effect of combinations of green banana biomass and laxatives in children and adolescents with chronic constipation. This was a randomized study of 80 children and adolescents with functional constipation according to the Rome IV Criteria, who were divided into five groups: (1) green banana biomass alone; (2) green banana biomass plus PEG 3350 with electrolytes; (3) green banana biomass plus sodium picosulfate; (4) PEG 3350 with electrolytes alone; and (5) sodium picosulfate alone. Primary outcome measure was the reduction of the proportion of patients with Bristol Stool Form Scale ratings 1 or 2. Secondary outcome measures were: increase of the proportion of >3 bowel movements/week and reduction of the proportion of fecal incontinence, straining on defecation, painful defecation, blood in stool, abdominal pain, and decreased laxative doses. On consumption of green banana biomass alone, a statistically significant reduction was observed in the proportion of children with Bristol Stool Form Scale rating 1 or 2, straining on defecation, painful defecation, and abdominal pain. Conversely, no reduction was observed in fecal incontinence episodes/week, blood in stool, and no increase was observed in the proportion of children with >3 bowel movements/week. The percentage of children who required decreased laxative dose was high when green banana biomass was associated with sodium picosulfate (87%), and PEG 3350 with electrolytes (63%). Green banana biomass alone and associated with laxatives was well tolerated, and no adverse effects were reported. Green banana biomass is advantageous as an adjunct therapy on functional constipation, mainly for reducing doses of laxatives. Copyright © 2017 Sociedade Brasileira de Pediatria. Published by Elsevier Editora Ltda. All rights reserved.
International Nuclear Information System (INIS)
Flume, R.
1978-01-01
The unitary (U) gauge Green's functions of the U(1) and SU(2) Higgs-Kibble models are constructed applying a renormalized point transformation and a non-local gauge changing transformation to a manifestly renormalizable (R gauge) version of the respective theory. It is shown that the cancellation mechanism known as 'tree graph unitarity' rendering in tree graph approximation a smooth high energy behaviour of the U gauge Green's functions on mass shell can in a natural way be extended to all orders of perturbation theory. The conditions imposed by this 'generalized tree graph unitarity' on the renormalization programme are shown to be equivalent with the requirement of renormalized Slavnov identities for the R gauge Green's functions
International Nuclear Information System (INIS)
Ishida, Hidenobu
2015-01-01
The dynamical diffraction theory of X-rays for a distorted crystal with the Green's function method is applied to the Bragg case. The transmitted and diffracted crystal waves are represented as the solutions of the integral equations using the Green's function. For a perfect crystal, the most exact form of the solution of the equations is given by the Green's function and its derivatives, and the waves are analytically expressed by using them. The results can be applied in a general case where the amplitude modulation of the incident wave is not negligibly small compared with the wave vector. If the amplitude modulation is small, those results are reduced essentially to the same as those given by Takagi's theory. (author)
International Nuclear Information System (INIS)
Govoni, Marco; Argonne National Lab., Argonne, IL; Galli, Giulia; Argonne National Lab., Argonne, IL
2015-01-01
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. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons
Bruni, S.; Llombart Juan, N.; Neto, A.; Gerini, G.; Maci, S.
2004-01-01
A general algorithm for the analysis of microstrip coupled leaky wave slot antennas was discussed. The method was based on the construction of physically appealing entire domain Methods of Moments (MoM) basis function that allowed a consistent reduction of the number of unknowns and of total
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
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.
A faster procedure for the calculation of the J({xi}, {beta}) function
Energy Technology Data Exchange (ETDEWEB)
Pinheiro Palma, Daniel Artur [Instituto Federal de Educacao, Ciencia e Tecnologia do Rio de Janeiro, 28630-050 Rio de Janeiro, RJ (Brazil); COPPE/UFRJ - Programa de Engenharia Nuclear, 21941-914 Rio de Janeiro, RJ (Brazil)], E-mail: dpalma@cefeteq.br; Senra Martinez, Aquilino [Instituto Federal de Educacao, Ciencia e Tecnologia do Rio de Janeiro, 28630-050 Rio de Janeiro, RJ (Brazil); COPPE/UFRJ - Programa de Engenharia Nuclear, 21941-914 Rio de Janeiro, RJ (Brazil)], E-mail: aquilino@lmp.ufrj.br
2009-10-15
One of the biggest difficulties in obtaining an analytical expression for the J({xi}, {beta}) function is its explicit dependence on the Doppler broadening function {psi}(x,{xi}). The objective of this paper is to present a method for the fast and accurate calculation for the J({xi}, {beta}) function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed uses an analytical formulation for the calculation of {psi}(x, {xi}) and a representation in series for error functions with complex argument. The results were satisfactory from the accuracy and processing time standpoint and are an option to other calculation methods found in the literature.
A faster procedure for the calculation of the J(ξ, β) function
International Nuclear Information System (INIS)
Pinheiro Palma, Daniel Artur; Senra Martinez, Aquilino
2009-01-01
One of the biggest difficulties in obtaining an analytical expression for the J(ξ, β) function is its explicit dependence on the Doppler broadening function ψ(x,ξ). The objective of this paper is to present a method for the fast and accurate calculation for the J(ξ, β) function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed uses an analytical formulation for the calculation of ψ(x, ξ) and a representation in series for error functions with complex argument. The results were satisfactory from the accuracy and processing time standpoint and are an option to other calculation methods found in the literature.
International Nuclear Information System (INIS)
Poirier, M.
1997-01-01
Though one would expect that large-angular momentum doubly excited states exhibit weak electronic correlations, it is shown in this paper that a first-order perturbation theory ignoring such correlations may completely fail in predicting correct autoionization probabilities: quadrupolar transitions are poorly described by lowest-order perturbation theory, except for very large angular momenta. Inclusion of second-order dipole-dipole term considerably improves the accuracy of the method. This effect is computed using Coulomb Green's function in its analytical form, probably applied here for the first time to autoionization processes. Examples are given in barium for 5d j 5g [k[ states (j=3/2, 5/2) and for 5d 5/2 nl [k[ states with l > 4. (orig.)
The photon Green's function for bounded media: Splitting property and nonequilibrium radiation laws
International Nuclear Information System (INIS)
Richter, F; Semkat, D; Henneberger, K
2010-01-01
The presence of a medium boundary has been a major obstacle for the theoretical description of the propagation, emission and absorption of light due to the loss of translational invariance. We present a nonequilibrium photon Green's function theory that is valid for bounded (i.e., spatially inhomogeneous) media systems and also yields an energy flow law which can be seen as a generalization of the Kirchhoff and Planck laws to nonequilibrium. With the help of this law, we discuss mechanisms of emission and optical signatures of quantum condensates. An important finding is that the D>< components of the photon GF, which describe field-field fluctuations, decompose universally into two parts related to medium kinetics and external light sources. Thanks to their specific structure, the propagation of arbitrary (even nonclassical) light can be analyzed straightforwardly. These properties are used to demonstrate the energy flux and scattering of squeezed light incident on the medium.
Moon, H.; Donderici, B.; Teixeira, F. L.
2016-11-01
We present a robust algorithm for the computation of electromagnetic fields radiated by point sources (Hertzian dipoles) in cylindrically stratified media where each layer may exhibit material properties (permittivity, permeability, and conductivity) with uniaxial anisotropy. Analytical expressions are obtained based on the spectral representation of the tensor Green's function based on cylindrical Bessel and Hankel eigenfunctions, and extended for layered uniaxial media. Due to the poor scaling of these eigenfunctions for extreme arguments and/or orders, direct numerical evaluation of such expressions can produce numerical instability, i.e., underflow, overflow, and/or round-off errors under finite precision arithmetic. To circumvent these problems, we develop a numerically stable formulation through suitable rescaling of various expressions involved in the computational chain, to yield a robust algorithm for all parameter ranges. Numerical results are presented to illustrate the robustness of the formulation including cases of practical interest.
Energy Technology Data Exchange (ETDEWEB)
Moon, H., E-mail: haksu.moon@gmail.com [ElectroScience Laboratory, The Ohio State University, Columbus, OH 43212 (United States); Donderici, B., E-mail: burkay.donderici@halliburton.com [Sensor Physics & Technology, Halliburton Energy Services, Houston, TX 77032 (United States); Teixeira, F.L., E-mail: teixeira@ece.osu.edu [ElectroScience Laboratory, The Ohio State University, Columbus, OH 43212 (United States)
2016-11-15
We present a robust algorithm for the computation of electromagnetic fields radiated by point sources (Hertzian dipoles) in cylindrically stratified media where each layer may exhibit material properties (permittivity, permeability, and conductivity) with uniaxial anisotropy. Analytical expressions are obtained based on the spectral representation of the tensor Green's function based on cylindrical Bessel and Hankel eigenfunctions, and extended for layered uniaxial media. Due to the poor scaling of these eigenfunctions for extreme arguments and/or orders, direct numerical evaluation of such expressions can produce numerical instability, i.e., underflow, overflow, and/or round-off errors under finite precision arithmetic. To circumvent these problems, we develop a numerically stable formulation through suitable rescaling of various expressions involved in the computational chain, to yield a robust algorithm for all parameter ranges. Numerical results are presented to illustrate the robustness of the formulation including cases of practical interest.
Non-equilibrium Green's functions method: Non-trivial and disordered leads
Energy Technology Data Exchange (ETDEWEB)
He, Yu, E-mail: heyuyhe@gmail.com; Wang, Yu; Klimeck, Gerhard; Kubis, Tillmann [Network for Computational Nanotechnology, Purdue University, West Lafayette, Indiana 47907 (United States)
2014-11-24
The non-equilibrium Green's function algorithm requires contact self-energies to model charge injection and extraction. All existing approaches assume infinitely periodic leads attached to a possibly quite complex device. This contradicts today's realistic devices in which contacts are spatially inhomogeneous, chemically disordered, and impacting the overall device characteristics. This work extends the complex absorbing potentials method for arbitrary, ideal, or non-ideal leads in atomistic tight binding representation. The algorithm is demonstrated on a Si nanowire with periodic leads, a graphene nanoribbon with trumpet shape leads, and devices with leads of randomly alloyed Si{sub 0.5}Ge{sub 0.5}. It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si{sub 0.5}Ge{sub 0.5} transistors by 45% compared to conventional lead methods.
Non-equilibrium Green's functions method: Non-trivial and disordered leads
He, Yu; Wang, Yu; Klimeck, Gerhard; Kubis, Tillmann
2014-11-01
The non-equilibrium Green's function algorithm requires contact self-energies to model charge injection and extraction. All existing approaches assume infinitely periodic leads attached to a possibly quite complex device. This contradicts today's realistic devices in which contacts are spatially inhomogeneous, chemically disordered, and impacting the overall device characteristics. This work extends the complex absorbing potentials method for arbitrary, ideal, or non-ideal leads in atomistic tight binding representation. The algorithm is demonstrated on a Si nanowire with periodic leads, a graphene nanoribbon with trumpet shape leads, and devices with leads of randomly alloyed Si0.5Ge0.5. It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si0.5Ge0.5 transistors by 45% compared to conventional lead methods.
Non-equilibrium Green's functions method: Non-trivial and disordered leads
International Nuclear Information System (INIS)
He, Yu; Wang, Yu; Klimeck, Gerhard; Kubis, Tillmann
2014-01-01
The non-equilibrium Green's function algorithm requires contact self-energies to model charge injection and extraction. All existing approaches assume infinitely periodic leads attached to a possibly quite complex device. This contradicts today's realistic devices in which contacts are spatially inhomogeneous, chemically disordered, and impacting the overall device characteristics. This work extends the complex absorbing potentials method for arbitrary, ideal, or non-ideal leads in atomistic tight binding representation. The algorithm is demonstrated on a Si nanowire with periodic leads, a graphene nanoribbon with trumpet shape leads, and devices with leads of randomly alloyed Si 0.5 Ge 0.5 . It is found that alloy randomness in the leads can reduce the predicted ON-state current of Si 0.5 Ge 0.5 transistors by 45% compared to conventional lead methods
Vijaykumar, Adithya; Ouldridge, Thomas E.; ten Wolde, Pieter Rein; Bolhuis, Peter G.
2017-03-01
The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's Function Reaction Dynamics (GFRD) method with explicit stochastic Brownian, Langevin, or deterministic molecular dynamics to treat reactants at the microscopic scale [A. Vijaykumar, P. G. Bolhuis, and P. R. ten Wolde, J. Chem. Phys. 143, 214102 (2015)]. Here we extend this multiscale MD-GFRD approach to include the orientational dynamics that is crucial to describe the anisotropic interactions often prevalent in biomolecular systems. We present the novel algorithm focusing on Brownian dynamics only, although the methodology is generic. We illustrate the novel algorithm using a simple patchy particle model. After validation of the algorithm, we discuss its performance. The rotational Brownian dynamics MD-GFRD multiscale method will open up the possibility for large scale simulations of protein signalling networks.
Surface green function matching for a three-dimensional non-local continuum
International Nuclear Information System (INIS)
Idiodi, J.O.A.
1985-07-01
With a view toward helping to bridge the gap, from the continuum side, between discrete and continuum models of crystalline, elastic solids, explicit results are presented for non-local stress tensors that describe exactly some lattice dynamical models that have been widely used in the literature for cubic lattices. The Surface Green Function Matching (SGFM) method, which has been used successfully for a variety of surface problems, is then extended, within a continuum approach, to a non-local continuum that models a three-dimensional discrete lattice. The practical use of the method is demonstrated by performing a fairly complete analytical study of the vibrational surface modes of the SCC semi-infinite medium. Some results are presented for the [100] direction of the (001) surface of the SCC lattice. (author)
Identification of a functional nuclear export signal in the green fluorescent protein asFP499
International Nuclear Information System (INIS)
Mustafa, Huseyin; Strasser, Bernd; Rauth, Sabine; Irving, Robert A.; Wark, Kim L.
2006-01-01
The green fluorescent protein (GFP) asFP499 from Anemonia sulcata is a distant homologue of the GFP from Aequorea victoria. We cloned the asFP499 gene into a mammalian expression vector and showed that this protein was expressed in the human lymphoblast cell line Ramos RA1 and in the embryonic kidney 293T cell line (HEK 293T). In HEK 293T cells, asFP499 was localized mainly in the cytoplasm, suggesting that the protein was excluded from the nucleus. We identified 194 LRMEKLNI 201 as a candidate nuclear export signal in asFP499 and mutated the isoleucine at position 201 to an alanine. Unlike the wildtype form, the mutant protein was distributed throughout the cytoplasm and nucleus. This is First report of a GFP that contains a functional NES
Zhang, Zu-Quan; Lü, Jing-Tao
2017-09-01
Using the nonequilibrium Green's function method, we consider heat transport in an insulating ferromagnetic spin chain model with spin-phonon interaction under an external magnetic field. Employing the Holstein-Primakoff transformation to the spin system, we treat the resulted magnon-phonon interaction within the self-consistent Born approximation. We find the magnon-phonon coupling can change qualitatively the magnon thermal conductance in the high-temperature regime. At a spectral mismatched ferromagnetic-normal insulator interface, we also find thermal rectification and negative differential thermal conductance due to the magnon-phonon interaction. We show that these effects can be effectively tuned by the external applied magnetic field, a convenient advantage absent in anharmonic phonon and electron-phonon systems studied before.
Directory of Open Access Journals (Sweden)
Alexander Domoshnitsky
2014-01-01
Full Text Available The impulsive delay differential equation is considered (Lx(t=x′(t+∑i=1mpi(tx(t-τi(t=f(t, t∈[a,b], x(tj=βjx(tj-0, j=1,…,k, a=t0
High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method
Starrett, C. E.
2018-05-01
Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.
Green functions and dimensional reduction of quantum fields on product manifolds
International Nuclear Information System (INIS)
Haba, Z
2008-01-01
We discuss Euclidean Green functions on product manifolds P=N x M. We show that if M is compact and N is not compact then the Euclidean field on P can be approximated by its zero mode which is a Euclidean field on N. We estimate the remainder of this approximation. We show that for large distances on N the remainder is small. If P=R D-1 x S β , where S β is a circle of radius β, then the result reduces to the well-known approximation of the D-dimensional finite temperature quantum field theory by (D - 1)-dimensional one in the high-temperature limit. Analytic continuation of Euclidean fields is discussed briefly
Approximated calculation of the vacuum wave function and vacuum energy of the LGT with RPA method
International Nuclear Information System (INIS)
Hui Ping
2004-01-01
The coupled cluster method is improved with the random phase approximation (RPA) to calculate vacuum wave function and vacuum energy of 2 + 1 - D SU(2) lattice gauge theory. In this calculating, the trial wave function composes of single-hollow graphs. The calculated results of vacuum wave functions show very good scaling behaviors at weak coupling region l/g 2 >1.2 from the third order to the sixth order, and the vacuum energy obtained with RPA method is lower than the vacuum energy obtained without RPA method, which means that this method is a more efficient one
Energy Technology Data Exchange (ETDEWEB)
Lee, Young-Chul [Department of Chemical and Biomolecular Engineering (BK21 Program), KAIST, 335 Gwahak-ro, Yuseong-gu, Daejeon 305-701 (Korea, Republic of); Kim, Eui Jin [Department of Chemical and Biochemical Engineering, Chosun University, Seosuk-dong, Dong-gu, Gwangju 501-759 (Korea, Republic of); Yang, Ji-Won [Department of Chemical and Biomolecular Engineering (BK21 Program), KAIST, 335 Gwahak-ro, Yuseong-gu, Daejeon 305-701 (Korea, Republic of); Shin, Hyun-Jae, E-mail: shinhj@chosun.ac.kr [Department of Chemical and Biochemical Engineering, Chosun University, Seosuk-dong, Dong-gu, Gwangju 501-759 (Korea, Republic of)
2011-08-15
Highlights: {yields} Preparation of aminopropyl functionalized magnesium phyllosilicate (AMP clay). {yields} Characterization of AMP clay and AMP clay-malachite green (MG) mixture. {yields} Novel precipitation mechanism including MG fading plus collapsed AMP clay. {yields} Adsorption kinetics and thermodynamics of MG using AMP clay. - Abstract: We report a method for the removal of malachite green (MG) by adsorption and precipitation using nano-sized aminopropyl functionalized magnesium phyllosilicate (AMP) clay. MG, which is used in aquaculture and fisheries, is a carcinogenic and mutagenic compound. In response to these health risks, many efforts have been focused on adsorption of MG onto various adsorbents, which is a versatile and widely used technique for removing MG from water. Herein, we describe the adsorption and precipitation of MG using AMP clay, as well as the alkaline fading phenomenon of MG. In this study, prepared AMP clay and the precipitate product after the reaction of MG-AMP clay mixture were characterized. In addition, adsorption isotherms and kinetics, as well as thermodynamic studies are presented. Based on the results, we suggest a macro- and microscopic removal mechanism for the adsorption and precipitation of MG using AMP clay. An AMP clay dosage of 0.1 mg mL{sup -1} exhibited a maximum removal capacity of 334.80 mg g{sup -1} and 81.72% MG removal efficiency. With further increases of the AMP clay dosage, removal capacity by AMP clay gradually decreased; at dosage above 0.2 mg mL{sup -1} of AMP clay, the removal efficiency reached 100%.
International Nuclear Information System (INIS)
Lee, Young-Chul; Kim, Eui Jin; Yang, Ji-Won; Shin, Hyun-Jae
2011-01-01
Highlights: → Preparation of aminopropyl functionalized magnesium phyllosilicate (AMP clay). → Characterization of AMP clay and AMP clay-malachite green (MG) mixture. → Novel precipitation mechanism including MG fading plus collapsed AMP clay. → Adsorption kinetics and thermodynamics of MG using AMP clay. - Abstract: We report a method for the removal of malachite green (MG) by adsorption and precipitation using nano-sized aminopropyl functionalized magnesium phyllosilicate (AMP) clay. MG, which is used in aquaculture and fisheries, is a carcinogenic and mutagenic compound. In response to these health risks, many efforts have been focused on adsorption of MG onto various adsorbents, which is a versatile and widely used technique for removing MG from water. Herein, we describe the adsorption and precipitation of MG using AMP clay, as well as the alkaline fading phenomenon of MG. In this study, prepared AMP clay and the precipitate product after the reaction of MG-AMP clay mixture were characterized. In addition, adsorption isotherms and kinetics, as well as thermodynamic studies are presented. Based on the results, we suggest a macro- and microscopic removal mechanism for the adsorption and precipitation of MG using AMP clay. An AMP clay dosage of 0.1 mg mL -1 exhibited a maximum removal capacity of 334.80 mg g -1 and 81.72% MG removal efficiency. With further increases of the AMP clay dosage, removal capacity by AMP clay gradually decreased; at dosage above 0.2 mg mL -1 of AMP clay, the removal efficiency reached 100%.
Energy Technology Data Exchange (ETDEWEB)
Ren, Xiaoying; Hu, Zhongai, E-mail: zhongai@nwnu.edu.cn; Hu, Haixiong; Qiang, Ruibin; Li, Li; Li, Zhimin; Yang, Yuying; Zhang, Ziyu; Wu, Hongying
2015-10-15
Graphical abstract: Electroactive methyl green (MG) is selected to functionalize reduced graphene oxide (RGO) through non-covalent modification and the composite achieves high specific capacitance, good rate capability and excellent long life cycle. - Highlights: • MG–RGO composites were firstly prepared through non-covalent modification. • The mass ratio in composites is a key for achieving high specific capacitance. • MG–RGO 5:4 exhibits the highest specific capacitance of 341 F g{sup −1}. • MG–RGO 5:4 shows excellent rate capability and long life cycle. - Abstract: In the present work, water-soluble electroactive methyl green (MG) has been used to non-covalently functionalize reduced graphene oxide (RGO) for enhancing supercapacitive performance. The microstructure, composition and morphology of MG–RGO composites are systematically characterized by UV–vis absorption, field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM) and X-ray diffraction (XRD). The electrochemical performances are investigated by cyclic voltammetry (CV), galvanostatic charge/discharge and electrochemical impedance spectroscopy (EIS). The fast redox reactions from MG could generate additional pseudocapacitance, which endows RGO higher capacitances. As a result, the MG–RGO composite (with the 5:4 mass ratio of MG:RGO) achieve a maximum value of 341 F g{sup −1} at 1 A g{sup −1} within the potential range from −0.25 to 0.75 V and provide a 180% enhancement in specific capacitance in comparison with pure RGO. Furthermore, excellent rate capability (72% capacitance retention from 1 A g{sup −1} to 20 A g{sup −1}) and long life cycle (12% capacitance decay after 5000 cycles) are achieved for the MG–RGO composite electrode.
Bolhuis, Peter
Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.
International Nuclear Information System (INIS)
Harbola, U.; Mukamel, S.
2008-01-01
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and introduce superoperator algebra that greatly simplifies the derivation and the physical interpretation of all quantities. Expressions for various observables are derived directly in real time in terms of superoperator nonequilibrium Green's functions (SNGF), rather than the artificial time-loop required in Schwinger's Hilbert-space formulation. Applications for computing interaction energies, charge densities, average currents, current induced fluorescence, electroluminescence and current fluctuation (electron counting) statistics are discussed
Energy Technology Data Exchange (ETDEWEB)
Noh, Siwan; Kwon, Tae-Eun; Lee, Jai-Ki [Hanyang Univ., Seoul (Korea, Republic of); Lee, Jong-Il; Kim, Jang-Lyul [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2014-10-15
In internal dosimetry, intake retention and excretion functions are essential to estimate intake activity using bioassay sample such as whole body counter, lung counter, and urine sample. Even though ICRP (International Commission on Radiological Protection)provides the functions in some ICRP publications, it is needed to calculate the functions because the functions from the publications are provided for very limited time. Thus, some computer program are generally used to calculate intake retention and excretion functions and estimate intake activity. OIR (Occupational Intakes of Radionuclides) will be published soon by ICRP, which totally replaces existing internal dosimetry models and relevant data including intake retention and excretion functions. Thus, the calculation tool for the functions is needed based on OIR. In this study, we developed calculation module for intake retention and excretion functions based on OIR using C++ programming language with Intel Math Kernel Library. In this study, we developed the intake retention and excretion function calculation module based on OIR using C++ programing language.
International Nuclear Information System (INIS)
Noh, Siwan; Kwon, Tae-Eun; Lee, Jai-Ki; Lee, Jong-Il; Kim, Jang-Lyul
2014-01-01
In internal dosimetry, intake retention and excretion functions are essential to estimate intake activity using bioassay sample such as whole body counter, lung counter, and urine sample. Even though ICRP (International Commission on Radiological Protection)provides the functions in some ICRP publications, it is needed to calculate the functions because the functions from the publications are provided for very limited time. Thus, some computer program are generally used to calculate intake retention and excretion functions and estimate intake activity. OIR (Occupational Intakes of Radionuclides) will be published soon by ICRP, which totally replaces existing internal dosimetry models and relevant data including intake retention and excretion functions. Thus, the calculation tool for the functions is needed based on OIR. In this study, we developed calculation module for intake retention and excretion functions based on OIR using C++ programming language with Intel Math Kernel Library. In this study, we developed the intake retention and excretion function calculation module based on OIR using C++ programing language
Brix, H.; Menemenlis, D.; Hill, C.; Dutkiewicz, S.; Jahn, O.; Wang, D.; Bowman, K.; Zhang, H.
2015-11-01
The NASA Carbon Monitoring System (CMS) Flux Project aims to attribute changes in the atmospheric accumulation of carbon dioxide to spatially resolved fluxes by utilizing the full suite of NASA data, models, and assimilation capabilities. For the oceanic part of this project, we introduce ECCO2-Darwin, a new ocean biogeochemistry general circulation model based on combining the following pre-existing components: (i) a full-depth, eddying, global-ocean configuration of the Massachusetts Institute of Technology general circulation model (MITgcm), (ii) an adjoint-method-based estimate of ocean circulation from the Estimating the Circulation and Climate of the Ocean, Phase II (ECCO2) project, (iii) the MIT ecosystem model "Darwin", and (iv) a marine carbon chemistry model. Air-sea gas exchange coefficients and initial conditions of dissolved inorganic carbon, alkalinity, and oxygen are adjusted using a Green's Functions approach in order to optimize modeled air-sea CO2 fluxes. Data constraints include observations of carbon dioxide partial pressure (pCO2) for 2009-2010, global air-sea CO2 flux estimates, and the seasonal cycle of the Takahashi et al. (2009) Atlas. The model sensitivity experiments (or Green's Functions) include simulations that start from different initial conditions as well as experiments that perturb air-sea gas exchange parameters and the ratio of particulate inorganic to organic carbon. The Green's Functions approach yields a linear combination of these sensitivity experiments that minimizes model-data differences. The resulting initial conditions and gas exchange coefficients are then used to integrate the ECCO2-Darwin model forward. Despite the small number (six) of control parameters, the adjusted simulation is significantly closer to the data constraints (37% cost function reduction, i.e., reduction in the model-data difference, relative to the baseline simulation) and to independent observations (e.g., alkalinity). The adjusted air-sea gas
ORBITALES. A program for the calculation of wave functions with an analytical central potential
International Nuclear Information System (INIS)
Yunta Carretero; Rodriguez Mayquez, E.
1974-01-01
In this paper is described the objective, basis, carrying out in FORTRAN language and use of the program ORBITALES. This program calculate atomic wave function in the case of ths analytical central potential (Author) 8 refs
Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo
2012-01-01
In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations
Directory of Open Access Journals (Sweden)
Linhai Biao
2018-01-01
Full Text Available Green synthesis of gold nanoparticles using plant extracts is one of the more promising approaches for obtaining environmentally friendly nanomaterials for biological applications and environmental remediation. In this study, proanthocyanidins-functionalized gold nanoparticles were synthesized via a hydrothermal method. The obtained gold nanoparticles were characterized by ultraviolet and visible spectrophotometry (UV-Vis, Fourier transform infrared spectroscopy (FTIR, transmission electron microscopy (TEM and X-ray diffraction (XRD measurements. UV-Vis and FTIR results indicated that the obtained products were mainly spherical in shape, and that the phenolic hydroxyl of proanthocyanidins had strong interactions with the gold surface. TEM and XRD determination revealed that the synthesized gold nanoparticles had a highly crystalline structure and good monodispersity. The application of proanthocyanidins-functionalized gold nanoparticles for the removal of dyes and heavy metal ions Ni2+, Cu2+, Cd2+ and Pb2+ in an aqueous solution was investigated. The primary results indicate that proanthocyanidins-functionalized gold nanoparticles had high removal rates for the heavy metal ions and dye, which implies that they have potential applications as a new kind of adsorbent for the removal of contaminants in aqueous solution.
Calculation of neutron importance function in fissionable assemblies using Monte Carlo method
International Nuclear Information System (INIS)
Feghhi, S.A.H.; Shahriari, M.; Afarideh, H.
2007-01-01
The purpose of the present work is to develop an efficient solution method for the calculation of neutron importance function in fissionable assemblies for all criticality conditions, based on Monte Carlo calculations. The neutron importance function has an important role in perturbation theory and reactor dynamic calculations. Usually this function can be determined by calculating the adjoint flux while solving the adjoint weighted transport equation based on deterministic methods. However, in complex geometries these calculations are very complicated. In this article, considering the capabilities of MCNP code in solving problems with complex geometries and its closeness to physical concepts, a comprehensive method based on the physical concept of neutron importance has been introduced for calculating the neutron importance function in sub-critical, critical and super-critical conditions. For this propose a computer program has been developed. The results of the method have been benchmarked with ANISN code calculations in 1 and 2 group modes for simple geometries. The correctness of these results has been confirmed for all three criticality conditions. Finally, the efficiency of the method for complex geometries has been shown by the calculation of neutron importance in Miniature Neutron Source Reactor (MNSR) research reactor
Bradley, A. M.; Segall, P.
2012-12-01
We describe software, in development, to calculate elastostatic displacement Green's functions and their derivatives for point and polygonal dislocations in three-dimensional homogeneous elastic layers above an elastic or a viscoelastic halfspace. The steps to calculate a Green's function for a point source at depth zs are as follows. 1. A grid in wavenumber space is chosen. 2. A six-element complex rotated stress-displacement vector x is obtained at each grid point by solving a two-point boundary value problem (2P-BVP). If the halfspace is viscoelastic, the solution is inverse Laplace transformed. 3. For each receiver, x is propagated to the receiver depth zr (often zr = 0) and then, 4, inverse Fourier transformed, with the Fourier component corresponding to the receiver's horizontal position. 5. The six elements are linearly combined into displacements and their derivatives. The dominant work is in step 2. The grid is chosen to represent the wavenumber-space solution with as few points as possible. First, the wavenumber space is transformed to increase sampling density near 0 wavenumber. Second, a tensor-product grid of Chebyshev points of the first kind is constructed in each quadrant of the transformed wavenumber space. Moment-tensor-dependent symmetries further reduce work. The numerical solution of the 2P-BVP problem in step 2 involves solving a linear equation A x = b. Half of the elements of x are of geophysical interest; the subset depends on whether zr ≤ zs. Denote these \\hat x. As wavenumber k increases, \\hat x can become inaccurate in finite precision arithmetic for two reasons: 1. The condition number of A becomes too large. 2. The norm-wise relative error (NWRE) in \\hat x is large even though it is small in x. To address this problem, a number of researchers have used determinants to obtain x. This may be the best approach for 6-dimensional or smaller 2P-BVP, where the combinatorial increase in work is still moderate. But there is an alternative
ERF/ERFC, Calculation of Error Function, Complementary Error Function, Probability Integrals
International Nuclear Information System (INIS)
Vogel, J.E.
1983-01-01
1 - Description of problem or function: ERF and ERFC are used to compute values of the error function and complementary error function for any real number. They may be used to compute other related functions such as the normal probability integrals. 4. Method of solution: The error function and complementary error function are approximated by rational functions. Three such rational approximations are used depending on whether - x .GE.4.0. In the first region the error function is computed directly and the complementary error function is computed via the identity erfc(x)=1.0-erf(x). In the other two regions the complementary error function is computed directly and the error function is computed from the identity erf(x)=1.0-erfc(x). The error function and complementary error function are real-valued functions of any real argument. The range of the error function is (-1,1). The range of the complementary error function is (0,2). 5. Restrictions on the complexity of the problem: The user is cautioned against using ERF to compute the complementary error function by using the identity erfc(x)=1.0-erf(x). This subtraction may cause partial or total loss of significance for certain values of x