Solution of the radiative transfer equation for Rayleigh scattering using the infinite medium Green's function

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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

2014-09-01

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

Hamiltonian lattice field theory: Computer calculations using variational methods

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

Zako, Robert L.

1991-12-03

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

Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

NASA Astrophysics Data System (ADS)

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

2011-02-01

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

Time dependent turbulence modeling and analytical theories of turbulence

NASA Technical Reports Server (NTRS)

Rubinstein, R.

1993-01-01

By simplifying the direct interaction approximation (DIA) for turbulent shear flow, time dependent formulas are derived for the Reynolds stresses which can be included in two equation models. The Green's function is treated phenomenologically, however, following Smith and Yakhot, we insist on the short and long time limits required by DIA. For small strain rates, perturbative evaluation of the correlation function yields a time dependent theory which includes normal stress effects in simple shear flows. From this standpoint, the phenomenological Launder-Reece-Rodi model is obtained by replacing the Green's function by its long time limit. Eddy damping corrections to short time behavior initiate too quickly in this model; in contrast, the present theory exhibits strong suppression of eddy damping at short times. A time dependent theory for large strain rates is proposed in which large scales are governed by rapid distortion theory while small scales are governed by Kolmogorov inertial range dynamics. At short times and large strain rates, the theory closely matches rapid distortion theory, but at long times it relaxes to an eddy damping model.

Working With the Wave Equation in Aeroacoustics: The Pleasures of Generalized Functions

NASA Technical Reports Server (NTRS)

Farassat, F.; Brentner, Kenneth S.; Dunn, mark H.

2007-01-01

The theme of this paper is the applications of generalized function (GF) theory to the wave equation in aeroacoustics. We start with a tutorial on GFs with particular emphasis on viewing functions as continuous linear functionals. We next define operations on GFs. The operation of interest to us in this paper is generalized differentiation. We give many applications of generalized differentiation, particularly for the wave equation. We discuss the use of GFs in finding Green s function and some subtleties that only GF theory can clarify without ambiguities. We show how the knowledge of the Green s function of an operator L in a given domain D can allow us to solve a whole range of problems with operator L for domains situated within D by the imbedding method. We will show how we can use the imbedding method to find the Kirchhoff formulas for stationary and moving surfaces with ease and elegance without the use of the four-dimensional Green s theorem, which is commonly done. Other subjects covered are why the derivatives in conservation laws should be viewed as generalized derivatives and what are the consequences of doing this. In particular we show how we can imbed a problem in a larger domain for the identical differential equation for which the Green s function is known. The primary purpose of this paper is to convince the readers that GF theory is absolutely essential in aeroacoustics because of its powerful operational properties. Furthermore, learning the subject and using it can be fun.

Overcomplete compact representation of two-particle Green's functions

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Research on collaborative innovation mechanism of green construction supply chain based on united agency

NASA Astrophysics Data System (ADS)

Zhang, Min; He, Weiyi

2018-06-01

Under the guidance of principal-agent theory and modular theory, the collaborative innovation of green technology-based companies, design contractors and project builders based on united agency will provide direction for the development of green construction supply chain in the future. After analyzing the existing independent agencies, this paper proposes the industry-university-research bilateral collaborative innovation network architecture and modularization with the innovative function of engineering design in the context of non-standard transformation interfaces, analyzes the innovation responsibility center, and gives some countermeasures and suggestions to promote the performance of bilateral cooperative innovation network.

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

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

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

2011-02-15

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

Ocean acoustic interferometry.

PubMed

Brooks, Laura A; Gerstoft, Peter

2007-06-01

Ocean acoustic interferometry refers to an approach whereby signals recorded from a line of sources are used to infer the Green's function between two receivers. An approximation of the time domain Green's function is obtained by summing, over all source positions (stacking), the cross-correlations between the receivers. Within this paper a stationary phase argument is used to describe the relationship between the stacked cross-correlations from a line of vertical sources, located in the same vertical plane as two receivers, and the Green's function between the receivers. Theory and simulations demonstrate the approach and are in agreement with those of a modal based approach presented by others. Results indicate that the stacked cross-correlations can be directly related to the shaded Green's function, so long as the modal continuum of any sediment layers is negligible.

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

Elementary Green function as an integral superposition of Gaussian beams in inhomogeneous anisotropic layered structures in Cartesian coordinates

NASA Astrophysics Data System (ADS)

Červený, Vlastislav; Pšenčík, Ivan

2017-08-01

Integral superposition of Gaussian beams is a useful generalization of the standard ray theory. It removes some of the deficiencies of the ray theory like its failure to describe properly behaviour of waves in caustic regions. It also leads to a more efficient computation of seismic wavefields since it does not require the time-consuming two-point ray tracing. We present the formula for a high-frequency elementary Green function expressed in terms of the integral superposition of Gaussian beams for inhomogeneous, isotropic or anisotropic, layered structures, based on the dynamic ray tracing (DRT) in Cartesian coordinates. For the evaluation of the superposition formula, it is sufficient to solve the DRT in Cartesian coordinates just for the point-source initial conditions. Moreover, instead of seeking 3 × 3 paraxial matrices in Cartesian coordinates, it is sufficient to seek just 3 × 2 parts of these matrices. The presented formulae can be used for the computation of the elementary Green function corresponding to an arbitrary direct, multiply reflected/transmitted, unconverted or converted, independently propagating elementary wave of any of the three modes, P, S1 and S2. Receivers distributed along or in a vicinity of a target surface may be situated at an arbitrary part of the medium, including ray-theory shadow regions. The elementary Green function formula can be used as a basis for the computation of wavefields generated by various types of point sources (explosive, moment tensor).

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Quantum field theory in the presence of a medium: Green's function expansions

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

Kheirandish, Fardin; Salimi, Shahriar

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.

Gauge fields at finite temperatures—"Thermo field dynamics" and the KMS condition and their extension to gauge theories

NASA Astrophysics Data System (ADS)

Ojima, Izumi

1981-11-01

"Thermo field dynamics," allowing the Feynman diagram method to be applied to real-time causal Green's functions at finite temperatures ( not temperature Green's functions with imaginary times) expressed in the form of "vacuum" expectation values, is reconsidered in light of its connection with the algebraic formulation of statical machanics based upon the KMS condition. On the basis of so-obtained general basic formulae, the formalism is extended to the case of gauge theories, where the subsidiary condition specifying physical states, the notion of observables, and the structure of the physical subspace at finite temperatures are clarified.

Proving relations between modular graph functions

NASA Astrophysics Data System (ADS)

Basu, Anirban

2016-12-01

We consider modular graph functions that arise in the low energy expansion of the four graviton amplitude in type II string theory. The vertices of these graphs are the positions of insertions of vertex operators on the toroidal worldsheet, while the links are the scalar Green functions connecting the vertices. Graphs with four and five links satisfy several non-trivial relations, which have been proved recently. We prove these relations by using elementary properties of Green functions and the details of the graphs. We also prove a relation between modular graph functions with six links.

A Mathematical Account of the NEGF Formalism

NASA Astrophysics Data System (ADS)

Cornean, Horia D.; Moldoveanu, Valeriu; Pillet, Claude-Alain

2018-02-01

The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent current through an interacting sample coupled to non-interacting leads. Our proof is non-perturbative and uses neither complex-time Keldysh contours, nor Langreth rules of 'analytic continuation'. We also discuss other technical identities (Langreth, Keldysh) involving various many body Green's functions. Finally, we study the Dyson equation for the advanced/retarded interacting Green's function and we rigorously construct its (irreducible) self-energy, using the theory of Volterra operators.

Full counting statistics of conductance for disordered systems

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Few-particle quantum dynamics-comparing nonequilibrium Green functions with the generalized Kadanoff-Baym ansatz to density operator theory

NASA Astrophysics Data System (ADS)

Hermanns, S.; Balzer, K.; Bonitz, M.

2013-03-01

The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or nonequilibrium Green functions (NEGF). Both concepts are formulated in terms of hierarchies of coupled equations—the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for the reduced density operators and the Martin-Schwinger-hierarchy (MS) for the Green functions, respectively. In both cases, similar approximations are introduced to decouple the hierarchy, yet still many questions regarding the correspondence of both approaches remain open. Here we analyze this correspondence by studying the generalized Kadanoff-Baym ansatz (GKBA) that reduces the NEGF to a single-time theory. Starting from the BBGKY-hierarchy we present the approximations that are necessary to recover the GKBA result both, with Hartree-Fock propagators (HF-GKBA) and propagators in second Born approximation. To test the quality of the HF-GKBA, we study the dynamics of a 4-electron Hubbard nanocluster starting from a strong nonequilibrium initial state and compare to exact results and the Wang-Cassing approximation to the BBGKY hierarchy presented recently by Akbari et al. [1].

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

NASA Astrophysics Data System (ADS)

Galley, Chad; Wardell, Barry

2016-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-06-01

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

Quantum thermodynamics: a nonequilibrium Green's function approach.

PubMed

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.

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

DOE PAGES

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

2017-03-07

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

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

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

Rai, Prashant; Sargsyan, Khachik; Najm, Habib

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

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

NASA Astrophysics Data System (ADS)

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

2004-12-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Properties of resonance wave functions.

NASA Technical Reports Server (NTRS)

More, R. M.; Gerjuoy, E.

1973-01-01

Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.

Spectral function from Reduced Density Matrix Functional Theory

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

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

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

Hutchings, L.; Wu, F.

1990-02-10

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

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

NASA Astrophysics Data System (ADS)

Zhou, Chenyi; Guo, Hong

2017-01-01

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

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

NASA Technical Reports Server (NTRS)

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

1977-01-01

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

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

NASA Astrophysics Data System (ADS)

Xue, Changfeng; Deng, Shaozhong

2017-01-01

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

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

PubMed

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

2009-04-15

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

Autonomy support and need satisfaction in prevocational programs on care farms: The self-determination theory perspective.

PubMed

Ellingsen-Dalskau, Lina H; Morken, Margrete; Berget, Bente; Pedersen, Ingeborg

2015-01-01

Mental health problems are leading causes for early and prolonged withdrawal from the workforce. Green work on care farms represents a prevocational training program intended to stimulate return to work for people with mental health problems. Research suggests that care farms may improve mental health, but there is still little knowledge of the subjective perspective of clients in green work programs. To gain a deeper and broader understanding of the individual experiences of people with mental health problems participating in green work on care farms in Norway. A hermeneutic phenomenological research design was applied. Ten semi-structured interviews were conducted. The self-determination theory (SDT) was adapted to gain a deeper understanding of the themes that emerged in the analysis process of the interviews. Five main themes materialize describing participants' experiences within the green work program. The main themes consist of (1) structure and flexibility, (2) understanding and acknowledgement, (3) guidance and positive feedback, (4) nature and animals, and (5) reflections on personal functioning and the future. The main themes identified indicate a high degree of autonomy support and need satisfaction within the care farm context, which according to SDT can facilitate good human functioning, and well-being.

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

NASA Astrophysics Data System (ADS)

Watrous, Mitchell James

1997-12-01

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

Shock Compression of Metal Crystals: A Comparison of Eulerian and Lagrangian Elastic-Plastic Theories

DTIC Science & Technology

2014-11-01

incorporate the right Cauchy–Green strain tensor E, a function of the ( elas - tic) deformation gradient and its transpose. Such theories have been used...been compared for several anisotropic metallic single crystals (Al, Cu and Mg), with elas - tic constants of up to order four included. Differences

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

NASA Technical Reports Server (NTRS)

Hong, Z. C.

1975-01-01

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

The infrared behaviour of QCD Green's functions. Confinement, dynamical symmetry breaking, and hadrons as relativistic bound states

NASA Astrophysics Data System (ADS)

Alkofer, Reinhard; von Smekal, Lorenz

2001-11-01

Recent studies of QCD Green's functions and their applications in hadronic physics are reviewed. We discuss the definition of the generating functional in gauge theories, in particular, the rôle of redundant degrees of freedom, possibilities of a complete gauge fixing versus gauge fixing in presence of Gribov copies, BRS invariance and positivity. The apparent contradiction between positivity and colour antiscreening in combination with BRS invariance in QCD is considered. Evidence for the violation of positivity by quarks and transverse gluons in the covariant gauge is collected, and it is argued that this is one manifestation of confinement. We summarise the derivation of the Dyson-Schwinger equations (DSEs) of QED and QCD. For the latter, the implications of BRS invariance on the Green's functions are explored. The possible influence of instantons on DSEs is discussed in a two-dimensional model. In QED in (2+1) and (3+1) dimensions, the solutions for Green's functions provide tests of truncation schemes which can under certain circumstances be extended to the DSEs of QCD. We discuss some limitations of such extensions and assess the validity of assumptions for QCD as motivated from studies in QED. Truncation schemes for DSEs are discussed in axial and related gauges, as well as in the Landau gauge. Furthermore, we review the available results from a systematic non-perturbative expansion scheme established for Landau gauge QCD. Comparisons to related lattice results, where available, are presented. The applications of QCD Green's functions to hadron physics are summarised. Properties of ground state mesons are discussed on the basis of the ladder Bethe-Salpeter equation for quarks and antiquarks. The Goldstone nature of pseudoscalar mesons and a mechanism for diquark confinement beyond the ladder approximation are reviewed. We discuss some properties of ground state baryons based on their description as Bethe-Salpeter/Faddeev bound states of quark-diquark correlations in the quantum field theory of confined quarks and gluons.

Inversion of H/V in layered media from seismic ambient noise based on the diffuse field theory and on improved calculation of Green functions

NASA Astrophysics Data System (ADS)

Sánchez-Sesma, Francisco J.; Piña, José; García-Jerez, Antonio; Luzón, Francisco; Perton, Mathieu

2014-05-01

The microtremor H/V spectral ratio (MHVSR) is widely used to assess the dominant frequency of soil sites. Measurements are relatively simple as only one station is needed. It has been recently proposed a theoretical basis linking ambient noise vibrations with diffuse field theory. In this theory the directional energy density computed as the average spectral density of motion at a point, is proportional to the imaginary part of Green function at the observation point. Appropriate normalization is crucial to make the experimental spectral ratios closer to the theoretical counterpart. According to this theory the square of H/V is twice the ratio ImG11 / ImG33, where ImG11 and ImG33 are the imaginary part of Green functions at the load point for horizontal and vertical components, respectively. In order to efficiently compute the imaginary part of Green's functions in a layered medium we start from an integral on the complex k plane and, using Harkrider's nomenclature, separate formulae for body-, Rayleigh-, and Love-wave components to the spectral densities are obtained. Then the poles allow for integration using the Cauchy residue theorem plus some contributions from branch integrals. It is possible to isolate pseudo reflections from ImG11 and thus constrain the inversion of soil profile. We assess ImG11 removing the influence of illumination spectrum using the H/V spectral ratio and an estimate of ImG33 (from an a priori model) by means of ImG11=0.5(H/V )2*ImG33. It has been found that ImG33 is less sensitive to details of stratigraphy. In fact, the Poisson ratio of the uppermost layer controls the slope in high frequency. With the obtained model ImG33 can be updated and the estimate of ImG11 will be improved. ACKNOWLEDGEMENTS. This research has been partially supported by DGAPA-UNAM under Project IN104712, by the MINECO research project CGL2010-16250, Spain, by the EU with FEDER, and the AXA Research Fund.

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

NASA Astrophysics Data System (ADS)

Finster, Felix

2000-10-01

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

Green-Naghdi dynamics of surface wind waves in finite depth

NASA Astrophysics Data System (ADS)

Manna, M. A.; Latifi, A.; Kraenkel, R. A.

2018-04-01

The Miles’ quasi laminar theory of waves generation by wind in finite depth h is presented. In this context, the fully nonlinear Green-Naghdi model equation is derived for the first time. This model equation is obtained by the non perturbative Green-Naghdi approach, coupling a nonlinear evolution of water waves with the atmospheric dynamics which works as in the classic Miles’ theory. A depth-dependent and wind-dependent wave growth γ is drawn from the dispersion relation of the coupled Green-Naghdi model with the atmospheric dynamics. Different values of the dimensionless water depth parameter δ = gh/U 1, with g the gravity and U 1 a characteristic wind velocity, produce two families of growth rate γ in function of the dimensionless theoretical wave-age c 0: a family of γ with h constant and U 1 variable and another family of γ with U 1 constant and h variable. The allowed minimum and maximum values of γ in this model are exhibited.

Transition operators in electromagnetic-wave diffraction theory - General theory

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1992-01-01

A formal theory is developed for the scattering of time-harmonic electromagnetic waves from impenetrable immobile obstacles with given linear, homogeneous, and generally nonlocal boundary conditions of Leontovich (impedance) type for the wave of the obstacle's surface. The theory is modeled on the complete Green's function and the transition (T) operator in time-independent formal scattering theory of nonrelativistic quantum mechanics. An expression for the differential scattering cross section for plane electromagnetic waves is derived in terms of certain matrix elements of the T operator for the obstacle.

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

NASA Astrophysics Data System (ADS)

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

2015-09-01

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

Machine learning for many-body physics: The case of the Anderson impurity model

DOE PAGES

Arsenault, Louis-François; Lopez-Bezanilla, Alejandro; von Lilienfeld, O. Anatole; ...

2014-10-31

We applied machine learning methods in order to find the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Furthermore, different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. Our results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

Machine learning for many-body physics: The case of the Anderson impurity model

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

Arsenault, Louis-François; Lopez-Bezanilla, Alejandro; von Lilienfeld, O. Anatole

We applied machine learning methods in order to find the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Furthermore, different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. Our results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

Coupling of Low Speed Fan Stator Vane Unsteady Pressures to Duct Modes: Measured versus Predicted

NASA Technical Reports Server (NTRS)

Sutliff, Daniel L.; Heidelberg, Laurence J.; Envia, Edmane

1999-01-01

Uniform-flow annular-duct Green's functions are the essential elements of the classical acoustic analogy approach to the problem of computing the noise generated by rotor-stator interaction inside the fan duct. This paper investigates the accuracy of this class of Green's functions for predicting the duct noise levels when measured stator vane unsteady surface pressures are used as input to the theoretical formulation. The accuracy of the method is evaluated by comparing the predicted and measured acoustic power levels for the NASA 48 inch low speed Active Noise Control Fan. The unsteady surface pressures are measured,by an array of microphones imbedded in the suction and pressure sides of a single vane, while the duct mode levels are measured using a rotating rake system installed in the inlet and exhaust sections of the fan duct. The predicted levels are computed using properly weighted integrals of measured surface pressure distribution. The data-theory comparisons are generally quite good particularly when the mode cut-off criterion is carefully interpreted. This suggests that, at least for low speed fans, the uniform-flow annular-duct Green's function theory can be reliably used for prediction of duct mode levels if the cascade surface pressure distribution is accurately known.

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

NASA Astrophysics Data System (ADS)

Xiao, Wenbin; Dong, Wencai

2016-06-01

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

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

NASA Astrophysics Data System (ADS)

Koval, Peter; Fritzsche, Stephan

2005-11-01

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

Direct perturbation theory for the dark soliton solution to the nonlinear Schroedinger equation with normal dispersion

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

Yu Jialu; Yang Chunnuan; Cai Hao

2007-04-15

After finding the basic solutions of the linearized nonlinear Schroedinger equation by the method of separation of variables, the perturbation theory for the dark soliton solution is constructed by linear Green's function theory. In application to the self-induced Raman scattering, the adiabatic corrections to the soliton's parameters are obtained and the remaining correction term is given as a pure integral with respect to the continuous spectral parameter.

Hydrodynamic correlation functions of hard-sphere fluids at short times

NASA Astrophysics Data System (ADS)

Leegwater, Jan A.; van Beijeren, Henk

1989-11-01

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

The function of green belt Jatibarang as quality control for the environment of Semarang city

NASA Astrophysics Data System (ADS)

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.

Direct perturbation theory for the dark soliton solution to the nonlinear Schrödinger equation with normal dispersion.

PubMed

Yu, Jia-Lu; Yang, Chun-Nuan; Cai, Hao; Huang, Nian-Ning

2007-04-01

After finding the basic solutions of the linearized nonlinear Schrödinger equation by the method of separation of variables, the perturbation theory for the dark soliton solution is constructed by linear Green's function theory. In application to the self-induced Raman scattering, the adiabatic corrections to the soliton's parameters are obtained and the remaining correction term is given as a pure integral with respect to the continuous spectral parameter.

Computational Nuclear Physics and Post Hartree-Fock Methods

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

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

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

Many-body problem

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

Parry, W.E.

1973-01-01

An introduction is given to techniques used in the many-body problem, and a reference book is given for those techniques. Sevcral different formulations of the techniques, and their interrelations, are discussed, to prepare the reader for the published literature. Examples are taken mostly from the physics of solids, fluids and plasmas. Second quantization, perturbation theory, Green functions and correlation functions, examples in the use of diagrammatic perturbation theory, the equation of motion method, magnetism (the drone-fermion representation), linear response and transport processes, niany- body systems at zero temperature, the variational principle and pair-wave approximation. (UK)

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

NASA Astrophysics Data System (ADS)

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

2007-04-01

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

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

PubMed

Ismail-Beigi, Sohrab

2017-09-27

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

Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

NASA Astrophysics Data System (ADS)

Zeller, R.; Braspenning, P. J.

1982-06-01

The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.

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

NASA Astrophysics Data System (ADS)

Bezuglov, Maxim

2018-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2016-12-01

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

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Generalized non-equilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method, the important effects of disorders remain poorly understood. Here, we report a generalized non-equilibrium vertex correction (NVC) method with coherent potential approximation to treat the disorder effects in quantum transport simulation. With this generalized NVC method, any averaged product of two single-particle Green's functions can be obtained by solving a set of simple linear equations. As a result, the averaged non-equilibrium density matrix and various important transport properties, including averaged current, disordered induced current fluctuation and the averaged shot noise, can all be efficiently computed in a unified scheme. Moreover, a generalized form of conditionally averaged non-equilibrium Green's function is derived to incorporate with density functional theory to enable first-principles simulation. We prove the non-equilibrium coherent potential equals the non-equilibrium vertex correction. Our approach provides a unified, efficient and self-consistent method for simulating non-equilibrium quantum transport through disorder nanoelectronics. Shanghaitech start-up fund.

Frenkel and Charge-Transfer Excitations in Donor-acceptor Complexes from Many-Body Green's Functions Theory.

PubMed

Baumeier, Björn; Andrienko, Denis; Rohlfing, Michael

2012-08-14

Excited states of donor-acceptor dimers are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. For a series of prototypical small-molecule based pairs, this method predicts energies of local Frenkel and intermolecular charge-transfer excitations with the accuracy of tens of meV. Application to larger systems is possible and allowed us to analyze energy levels and binding energies of excitons in representative dimers of dicyanovinyl-substituted quarterthiophene and fullerene, a donor-acceptor pair used in state of the art organic solar cells. In these dimers, the transition from Frenkel to charge transfer excitons is endothermic and the binding energy of charge transfer excitons is still of the order of 1.5-2 eV. Hence, even such an accurate dimer-based description does not yield internal energetics favorable for the generation of free charges either by thermal energy or an external electric field. These results confirm that, for qualitative predictions of solar cell functionality, accounting for the explicit molecular environment is as important as the accurate knowledge of internal dimer energies.

Cones of localized shear strain in incompressible elasticity with prestress: Green's function and integral representations

PubMed Central

Argani, L. P.; Bigoni, D.; Capuani, D.; Movchan, N. V.

2014-01-01

The infinite-body three-dimensional Green's function set (for incremental displacement and mean stress) is derived for the incremental deformation of a uniformly strained incompressible, nonlinear elastic body. Particular cases of the developed formulation are the Mooney–Rivlin elasticity and the J2-deformation theory of plasticity. These Green's functions are used to develop a boundary integral equation framework, by introducing an ad hoc potential, which paves the way for a boundary element formulation of three-dimensional problems of incremental elasticity. Results are used to investigate the behaviour of a material deformed near the limit of ellipticity and to reveal patterns of shear failure. In fact, within the investigated three-dimensional framework, localized deformations emanating from a perturbation are shown to be organized in conical geometries rather than in planar bands, so that failure is predicted to develop through curved and thin surfaces of intense shearing, as can for instance be observed in the cup–cone rupture of ductile metal bars. PMID:25197258

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

NASA Astrophysics Data System (ADS)

Shukla, R. C.; Hübschle, Hermann

1989-07-01

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

A Study on the Rural Residence in the Northern Area of Zhejiang Province from the Perspective of Green Living Environment

NASA Astrophysics Data System (ADS)

Wang, J.; Gao, W. J.; Wang, C.

2018-05-01

At present, owing to the rapid development of rural construction, it lacks corresponding theories and practices and damages to the features of rural area, ignoring the geography, suitability and green living environment factors. The research selects rural residence as the object, defining “courtyard” as the basic unit for rural residence. It utilizes the principle of topology as the expanding media, by the method of principle of cellular structure and green living environment design strategy. The essay establishes the design and construction system of “rural basic unit”, combining functions and structures, prototype menu, chamber space and compound interface, from the perspective of green living environment. It aims to guide rural construction and protect the ruralliving environment.

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.

PubMed

Caruso, Fabio; Rohr, Daniel R; Hellgren, Maria; Ren, Xinguo; Rinke, Patrick; Rubio, Angel; Scheffler, Matthias

2013-04-05

For the paradigmatic case of H(2) dissociation, we compare state-of-the-art many-body perturbation theory in the GW approximation and density-functional theory in the exact-exchange plus random-phase approximation (RPA) for the correlation energy. For an unbiased comparison and to prevent spurious starting point effects, both approaches are iterated to full self-consistency (i.e., sc-RPA and sc-GW). The exchange-correlation diagrams in both approaches are topologically identical, but in sc-RPA they are evaluated with noninteracting and in sc-GW with interacting Green functions. This has a profound consequence for the dissociation region, where sc-RPA is superior to sc-GW. We argue that for a given diagrammatic expansion, sc-RPA outperforms sc-GW when it comes to bond breaking. We attribute this to the difference in the correlation energy rather than the treatment of the kinetic energy.

Two- and three-photon ionization in the noble gases

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

McGuire, E.J.

1981-08-01

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

Application of Mahler measure theory to the face-centred cubic lattice Green function at the origin and its associated logarithmic integral

NASA Astrophysics Data System (ADS)

Joyce, G. S.

2012-07-01

The mathematical properties of the face-centred cubic lattice Green function \\begin{equation*} \\fl G(w) \\equiv {1\\over {\\pi ^3}}\\int _{0}^{\\pi }\\int _{0}^{\\pi }\\int _{0}^{\\pi } {{d\\theta _1\\,d\\theta _2\\,d\\theta _3}\\over {w-c(\\theta _1)\\,c(\\theta _2)- c(\\theta _2)\\,c(\\theta _3)-c(\\theta _3)\\,c(\\theta _1)}} \\end{equation*} and the associated logarithmic integral \\begin{eqnarray*} \\fl S(w) \\equiv {1\\over {\\pi ^3}}\\int _{0}^{\\pi }\\int _{0}^{\\pi }\\int _{0}^{\\pi } \\ln [ w-c(\\theta _1)\\,c(\\theta _2)-c(\\theta _2)\\,c(\\theta _3)\

Computing the Dynamic Response of a Stratified Elastic Half Space Using Diffuse Field Theory

NASA Astrophysics Data System (ADS)

Sanchez-Sesma, F. J.; Perton, M.; Molina Villegas, J. C.

2015-12-01

The analytical solution for the dynamic response of an elastic half-space for a normal point load at the free surface is due to Lamb (1904). For a tangential force, we have Chaós (1960) formulae. For an arbitrary load at any depth within a stratified elastic half space, the resulting elastic field can be given in the same fashion, by using an integral representation in the radial wavenumber domain. Typically, computations use discrete wave number (DWN) formalism and Fourier analysis allows for solution in space and time domain. Experimentally, these elastic Greeńs functions might be retrieved from ambient vibrations correlations when assuming a diffuse field. In fact, the field could not be totally diffuse and only parts of the Green's functions, associated to surface or body waves, are retrieved. In this communication, we explore the computation of Green functions for a layered media on top of a half-space using a set of equipartitioned elastic plane waves. Our formalism includes body and surface waves (Rayleigh and Love waves). These latter waves correspond to the classical representations in terms of normal modes in the asymptotic case of large separation distance between source and receiver. This approach allows computing Green's functions faster than DWN and separating the surface and body wave contributions in order to better represent Green's function experimentally retrieved.

Analytic properties for the honeycomb lattice Green function at the origin

NASA Astrophysics Data System (ADS)

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.

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film

DOE PAGES

Germer, Thomas A.; Sharma, Katelynn A.; Brown, Thomas G.; ...

2017-10-18

We extend the theory for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4 × 4 matrix theory to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of themore » medium and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. Here, the results are compared to Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.« less

Ecohydrology frameworks for green infrastructure design and ecosystem service provision

NASA Astrophysics Data System (ADS)

Pavao-Zuckerman, M.; Knerl, A.; Barron-Gafford, G.

2014-12-01

Urbanization is a dominant form of landscape change that affects the structure and function of ecosystems and alters control points in biogeochemical and hydrologic cycles. Green infrastructure (GI) has been proposed as a solution to many urban environmental challenges and may be a way to manage biogeochemical control points. Despite this promise, there has been relatively limited empirical focus to evaluate the efficacy of GI, relationships between design and function, and the ability of GI to provide ecosystem services in cities. This work has been driven by goals of adapting GI approaches to dryland cities and to harvest rain and storm water for providing ecosystem services related to storm water management and urban heat island mitigation, as well as other co-benefits. We will present a modification of ecohydrologic theory for guiding the design and function of green infrastructure for dryland systems that highlights how GI functions in context of Trigger - Transfer - Reserve - Pulse (TTRP) dynamic framework. Here we also apply this TTRP framework to observations of established street-scape green infrastructure in Tucson, AZ, and an experimental installation of green infrastructure basins on the campus of Biosphere 2 (Oracle, AZ) where we have been measuring plant performance and soil biogeochemical functions. We found variable sensitivity of microbial activity, soil respiration, N-mineralization, photosynthesis and respiration that was mediated both by elements of basin design (soil texture and composition, choice of surface mulches) and antecedent precipitation inputs and soil moisture conditions. The adapted TTRP framework and field studies suggest that there are strong connections between design and function that have implications for stormwater management and ecosystem service provision in dryland cities.

Effective field theory dimensional regularization

NASA Astrophysics Data System (ADS)

Lehmann, Dirk; Prézeau, Gary

2002-01-01

A Lorentz-covariant regularization scheme for effective field theories with an arbitrary number of propagating heavy and light particles is given. This regularization scheme leaves the low-energy analytic structure of Greens functions intact and preserves all the symmetries of the underlying Lagrangian. The power divergences of regularized loop integrals are controlled by the low-energy kinematic variables. Simple diagrammatic rules are derived for the regularization of arbitrary one-loop graphs and the generalization to higher loops is discussed.

Theoretical study on the sound absorption of electrolytic solutions. I. Theoretical formulation.

PubMed

Yamaguchi, T; Matsuoka, T; Koda, S

2007-04-14

A theory is formulated that describes the sound absorption of electrolytic solutions due to the relative motion of ions, including the formation of ion pairs. The theory is based on the Kubo-Green formula for the bulk viscosity. The time correlation function of the pressure is projected onto the bilinear product of the density modes of ions. The time development of the product of density modes is described by the diffusive limit of the generalized Langevin equation, and approximate expressions for the three- and four-body correlation functions required are given with the hypernetted-chain integral equation theory. Calculations on the aqueous solutions of model electrolytes are performed. It is demonstrated that the theory describes both the activated barrier crossing between contact and solvent-separated ion pairs and the Coulombic correlation between ions.

Theoretical study on the sound absorption of electrolytic solutions. I. Theoretical formulation

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Matsuoka, T.; Koda, S.

2007-04-01

A theory is formulated that describes the sound absorption of electrolytic solutions due to the relative motion of ions, including the formation of ion pairs. The theory is based on the Kubo-Green formula for the bulk viscosity. The time correlation function of the pressure is projected onto the bilinear product of the density modes of ions. The time development of the product of density modes is described by the diffusive limit of the generalized Langevin equation, and approximate expressions for the three- and four-body correlation functions required are given with the hypernetted-chain integral equation theory. Calculations on the aqueous solutions of model electrolytes are performed. It is demonstrated that the theory describes both the activated barrier crossing between contact and solvent-separated ion pairs and the Coulombic correlation between ions.

Analysis and attenuation of artifacts caused by spatially and temporally correlated noise sources in Green's function estimates

NASA Astrophysics Data System (ADS)

Martin, E. R.; Dou, S.; Lindsey, N.; Chang, J. P.; Biondi, B. C.; Ajo Franklin, J. B.; Wagner, A. M.; Bjella, K.; Daley, T. M.; Freifeld, B. M.; Robertson, M.; Ulrich, C.; Williams, E. F.

2016-12-01

Localized strong sources of noise in an array have been shown to cause artifacts in Green's function estimates obtained via cross-correlation. Their effect is often reduced through the use of cross-coherence. Beyond independent localized sources, temporally or spatially correlated sources of noise frequently occur in practice but violate basic assumptions of much of the theory behind ambient noise Green's function retrieval. These correlated noise sources can occur in urban environments due to transportation infrastructure, or in areas around industrial operations like pumps running at CO2 sequestration sites or oil and gas drilling sites. Better understanding of these artifacts should help us develop and justify methods for their automatic removal from Green's function estimates. We derive expected artifacts in cross-correlations from several distributions of correlated noise sources including point sources that are exact time-lagged repeats of each other and Gaussian-distributed in space and time with covariance that exponentially decays. Assuming the noise distribution stays stationary over time, the artifacts become more coherent as more ambient noise is included in the Green's function estimates. We support our results with simple computational models. We observed these artifacts in Green's function estimates from a 2015 ambient noise study in Fairbanks, AK where a trenched distributed acoustic sensing (DAS) array was deployed to collect ambient noise alongside a road with the goal of developing a permafrost thaw monitoring system. We found that joints in the road repeatedly being hit by cars travelling at roughly the speed limit led to artifacts similar to those expected when several points are time-lagged copies of each other. We also show test results of attenuating the effects of these sources during time-lapse monitoring of an active thaw test in the same location with noise detected by a 2D trenched DAS array.

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

NASA Astrophysics Data System (ADS)

Seidu, Azimatu; Marini, Andrea; Gatti, Matteo

2018-03-01

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

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

DOE PAGES

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

2016-07-07

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

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

USGS Publications Warehouse

Hartzell, S.

1989-01-01

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

A first-order Green's function approach to supersonic oscillatory flow: A mixed analytic and numeric treatment

NASA Technical Reports Server (NTRS)

Freedman, M. I.; Sipcic, S.; Tseng, K.

1985-01-01

A frequency domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. In this range the effects of the nonlinear terms in the unsteady supersonic compressible velocity potential equation are negligible and therefore these terms will be omitted. The Green's function method is employed in order to convert the potential flow differential equation into an integral one. This integral equation is then discretized, through standard finite element technique, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration (e.g., finite-thickness wing, wing-body-tail) is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. The long range goal is to develop a comprehensive theory for unsteady supersonic potential aerodynamic which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Kinetic theory of coupled oscillators.

PubMed

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

2007-02-02

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

Frechet derivatives for shallow water ocean acoustic inverse problems

NASA Astrophysics Data System (ADS)

Odom, Robert I.

2003-04-01

For any inverse problem, finding a model fitting the data is only half the problem. Most inverse problems of interest in ocean acoustics yield nonunique model solutions, and involve inevitable trade-offs between model and data resolution and variance. Problems of uniqueness and resolution and variance trade-offs can be addressed by examining the Frechet derivatives of the model-data functional with respect to the model variables. Tarantola [Inverse Problem Theory (Elsevier, Amsterdam, 1987), p. 613] published analytical formulas for the basic derivatives, e.g., derivatives of pressure with respect to elastic moduli and density. Other derivatives of interest, such as the derivative of transmission loss with respect to attenuation, can be easily constructed using the chain rule. For a range independent medium the analytical formulas involve only the Green's function and the vertical derivative of the Green's function for the medium. A crucial advantage of the analytical formulas for the Frechet derivatives over numerical differencing is that they can be computed with a single pass of any program which supplies the Green's function. Various derivatives of interest in shallow water ocean acoustics are presented and illustrated by an application to the sensitivity of measured pressure to shallow water sediment properties. [Work supported by ONR.

Equivalence between the Arquès-Walsh sequence formula and the number of connected Feynman diagrams for every perturbation order in the fermionic many-body problem

NASA Astrophysics Data System (ADS)

Castro, E.

2018-02-01

From the perturbative expansion of the exact Green function, an exact counting formula is derived to determine the number of different types of connected Feynman diagrams. This formula coincides with the Arquès-Walsh sequence formula in the rooted map theory, supporting the topological connection between Feynman diagrams and rooted maps. A classificatory summing-terms approach is used, in connection to discrete mathematical theory.

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

NASA Astrophysics Data System (ADS)

Sabeeh, Kashif

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

Efficient Green Emission from Wurtzite Al xIn1- xP Nanowires.

PubMed

Gagliano, L; Kruijsse, M; Schefold, J D D; Belabbes, A; Verheijen, M A; Meuret, S; Koelling, S; Polman, A; Bechstedt, F; Haverkort, J E M; Bakkers, E P A M

2018-06-13

Direct band gap III-V semiconductors, emitting efficiently in the amber-green region of the visible spectrum, are still missing, causing loss in efficiency in light emitting diodes operating in this region, a phenomenon known as the "green gap". Novel geometries and crystal symmetries however show strong promise in overcoming this limit. Here we develop a novel material system, consisting of wurtzite Al x In 1- x P nanowires, which is predicted to have a direct band gap in the green region. The nanowires are grown with selective area metalorganic vapor phase epitaxy and show wurtzite crystal purity from transmission electron microscopy. We show strong light emission at room temperature between the near-infrared 875 nm (1.42 eV) and the "pure green" 555 nm (2.23 eV). We investigate the band structure of wurtzite Al x In 1- x P using time-resolved and temperature-dependent photoluminescence measurements and compare the experimental results with density functional theory simulations, obtaining excellent agreement. Our work paves the way for high-efficiency green light emitting diodes based on wurtzite III-phosphide nanowires.

Analytic model of a multi-electron atom

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Nakatani, Naoki; Tsuchiizu, Masahisa; Fromager, Emmanuel

2018-06-01

Site-occupation embedding theory (SOET) is an alternative formulation of density functional theory (DFT) for model Hamiltonians where the fully interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting (rather than a noninteracting) one. It provides a rigorous framework for combining wave-function (or Green function)-based methods with DFT. In this work, exact expressions for the per-site energy and double occupation of the uniform Hubbard model are derived in the context of SOET. As readily seen from these derivations, the so-called bath contribution to the per-site correlation energy is, in addition to the latter, the key density functional quantity to model in SOET. Various approximations based on Bethe ansatz and perturbative solutions to the Hubbard and single-impurity Anderson models are constructed and tested on a one-dimensional ring. The self-consistent calculation of the embedded impurity wave function has been performed with the density-matrix renormalization group method. It has been shown that promising results are obtained in specific regimes of correlation and density. Possible further developments have been proposed in order to provide reliable embedding functionals and potentials.

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

PubMed

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

2007-05-09

The catechol functionality present in the catechins is responsible for the protective effects exerted by green tea against a wide range of human diseases. High-level electronic structure calculations and canonical variational transition-state theory including multidimensional tunneling corrections have allowed us to understand the key factors of the antioxidant effectiveness of the catechol group. This catechol group forms two hydrogen bonds with the two oxygen atoms of the lipid peroxyl radical, leading to a very compact reactant complex. This fact produces an extremely narrow adiabatic potential-energy profile corresponding to the hydrogen abstraction by the peroxyl radical, which makes it possible for a huge tunneling contribution to take place. So, quantum-mechanical tunneling highly increases the corresponding rate constant value, in such a way that catechins become able to trap the lipid peroxyl radicals in a dominant competition with the very damaging free-radical chain-lipid peroxidation reaction.

Improvements on non-equilibrium and transport Green function techniques: The next-generation TRANSIESTA

NASA Astrophysics Data System (ADS)

Papior, Nick; Lorente, Nicolás; Frederiksen, Thomas; García, Alberto; Brandbyge, Mads

2017-03-01

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 matrix inversion, performance-critical pivoting, and hybrid parallelization. Additionally, a generic NEGF "post-processing" code (TBTRANS/PHTRANS) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, Ne ≥ 1 electrode capability, bond-currents, generalized interface for user-defined tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding 106 atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.

Comparison of Scalar Expectancy Theory (SET) and the Learning-to-Time (LeT) model in a successive temporal bisection task.

PubMed

Arantes, Joana

2008-06-01

The present research tested the generality of the "context effect" previously reported in experiments using temporal double bisection tasks [e.g., Arantes, J., Machado, A. Context effects in a temporal discrimination task: Further tests of the Scalar Expectancy Theory and Learning-to-Time models. J. Exp. Anal. Behav., in press]. Pigeons learned two temporal discriminations in which all the stimuli appear successively: 1s (red) vs. 4s (green) and 4s (blue) vs. 16s (yellow). Then, two tests were conducted to compare predictions of two timing models, Scalar Expectancy Theory (SET) and the Learning-to-Time (LeT) model. In one test, two psychometric functions were obtained by presenting pigeons with intermediate signal durations (1-4s and 4-16s). Results were mixed. In the critical test, pigeons were exposed to signals ranging from 1 to 16s and followed by the green or the blue key. Whereas SET predicted that the relative response rate to each of these keys should be independent of the signal duration, LeT predicted that the relative response rate to the green key (compared with the blue key) should increase with the signal duration. Results were consistent with LeT's predictions, showing that the context effect is obtained even when subjects do not need to make a choice between two keys presented simultaneously.

Quasiclassical Theory of Spin Dynamics in Superfluid ^3He: Kinetic Equations in the Bulk and Spin Response of Surface Majorana States

NASA Astrophysics Data System (ADS)

Silaev, M. A.

2018-06-01

We develop a theory based on the formalism of quasiclassical Green's functions to study the spin dynamics in superfluid ^3He. First, we derive kinetic equations for the spin-dependent distribution function in the bulk superfluid reproducing the results obtained earlier without quasiclassical approximation. Then, we consider spin dynamics near the surface of fully gapped ^3He-B-phase taking into account spin relaxation due to the transitions in the spectrum of localized fermionic states. The lifetimes of longitudinal and transverse spin waves are calculated taking into account the Fermi-liquid corrections which lead to a crucial modification of fermionic spectrum and spin responses.

Designing of spin-filtering devices in zigzag graphene nanoribbons heterojunctions by asymmetric hydrogenation and B-N doping

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

Zhang, Dan; Zhang, Xiaojiao; Ouyang, Fangping

2015-01-07

Using nonequilibrium Green's function in combination with the spin-polarized density functional theory, the spin-dependent transport properties of boron and nitrogen doped zigzag graphene nanoribbons (ZGNRs) heterojunctions with single or double edge-saturated hydrogen have been investigated. Our results show that the perfect spin-filtering effect (100%), rectifying behavior and negative differential resistance can be realized in the ZGNRs-based systems. And the corresponding physical analysis has been given.

A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation

NASA Technical Reports Server (NTRS)

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 formation of DNA damage and double-strand breaks.

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

NASA Astrophysics Data System (ADS)

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

2012-03-01

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

Cancellation of spurious arrivals in Green's function extraction and the generalized optical theorem

USGS Publications Warehouse

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.

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

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1993-01-01

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

Multiple Volume Scattering in Random Media and Periodic Structures with Applications in Microwave Remote Sensing and Wave Functional Materials

NASA Astrophysics Data System (ADS)

Tan, Shurun

The objective of my research is two-fold: to study wave scattering phenomena in dense volumetric random media and in periodic wave functional materials. For the first part, the goal is to use the microwave remote sensing technique to monitor water resources and global climate change. Towards this goal, I study the microwave scattering behavior of snow and ice sheet. For snowpack scattering, I have extended the traditional dense media radiative transfer (DMRT) approach to include cyclical corrections that give rise to backscattering enhancements, enabling the theory to model combined active and passive observations of snowpack using the same set of physical parameters. Besides DMRT, a fully coherent approach is also developed by solving Maxwell's equations directly over the entire snowpack including a bottom half space. This revolutionary new approach produces consistent scattering and emission results, and demonstrates backscattering enhancements and coherent layer effects. The birefringence in anisotropic snow layers is also analyzed by numerically solving Maxwell's equation directly. The effects of rapid density fluctuations in polar ice sheet emission in the 0.5˜2.0 GHz spectrum are examined using both fully coherent and partially coherent layered media emission theories that agree with each other and distinct from incoherent approaches. For the second part, the goal is to develop integral equation based methods to solve wave scattering in periodic structures such as photonic crystals and metamaterials that can be used for broadband simulations. Set upon the concept of modal expansion of the periodic Green's function, we have developed the method of broadband Green's function with low wavenumber extraction (BBGFL), where a low wavenumber component is extracted and results a non-singular and fast-converging remaining part with simple wavenumber dependence. We've applied the technique to simulate band diagrams and modal solutions of periodic structures, and to construct broadband Green's functions including periodic scatterers.

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

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

NASA Astrophysics Data System (ADS)

Taheri, Elmira; Mirjafary, Zohreh; Saeidian, Hamid

2018-04-01

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

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

NASA Astrophysics Data System (ADS)

Dorofeyev, Illarion

2008-08-01

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

Transition operators in acoustic-wave diffraction theory. I - General theory. II - Short-wavelength behavior, dominant singularities of Zk0 and Zk0 exp -1

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1991-01-01

A formal theory of the scattering of time-harmonic acoustic scalar waves from impenetrable, immobile obstacles is established. The time-independent formal scattering theory of nonrelativistic quantum mechanics, in particular the theory of the complete Green's function and the transition (T) operator, provides the model. The quantum-mechanical approach is modified to allow the treatment of acoustic-wave scattering with imposed boundary conditions of impedance type on the surface (delta-Omega) of an impenetrable obstacle. With k0 as the free-space wavenumber of the signal, a simplified expression is obtained for the k0-dependent T operator for a general case of homogeneous impedance boundary conditions for the acoustic wave on delta-Omega. All the nonelementary operators entering the expression for the T operator are formally simple rational algebraic functions of a certain invertible linear radiation impedance operator which maps any sufficiently well-behaved complex-valued function on delta-Omega into another such function on delta-Omega. In the subsequent study, the short-wavelength and the long-wavelength behavior of the radiation impedance operator and its inverse (the 'radiation admittance' operator) as two-point kernels on a smooth delta-Omega are studied for pairs of points that are close together.

Correlation functions of warped CFT

NASA Astrophysics Data System (ADS)

Song, Wei; Xu, Jianfei

2018-04-01

Warped conformal field theory (WCFT) is a two dimensional quantum field theory whose local symmetry algebra consists of a Virasoro algebra and a U(1) Kac-Moody algebra. In this paper, we study correlation functions for primary operators in WCFT. Similar to conformal symmetry, warped conformal symmetry is very constraining. The form of the two and three point functions are determined by the global warped conformal symmetry while the four point functions can be determined up to an arbitrary function of the cross ratio. The warped conformal bootstrap equation are constructed by formulating the notion of crossing symmetry. In the large central charge limit, four point functions can be decomposed into global warped conformal blocks, which can be solved exactly. Furthermore, we revisit the scattering problem in warped AdS spacetime (WAdS), and give a prescription on how to match the bulk result to a WCFT retarded Green's function. Our result is consistent with the conjectured holographic dualities between WCFT and WAdS.

Spectral properties from Matsubara Green's function approach: Application to molecules

NASA Astrophysics Data System (ADS)

Schüler, M.; Pavlyukh, Y.

2018-03-01

We present results for many-body perturbation theory for the one-body Green's function at finite temperatures using the Matsubara formalism. Our method relies on the accurate representation of the single-particle states in standard Gaussian basis sets, allowing to efficiently compute, among other observables, quasiparticle energies and Dyson orbitals of atoms and molecules. In particular, we challenge the second-order treatment of the Coulomb interaction by benchmarking its accuracy for a well-established test set of small molecules, which includes also systems where the usual Hartree-Fock treatment encounters difficulties. We discuss different schemes how to extract quasiparticle properties and assess their range of applicability. With an accurate solution and compact representation, our method is an ideal starting point to study electron dynamics in time-resolved experiments by the propagation of the Kadanoff-Baym equations.

Relativistic many-body XMCD theory including core degenerate effects

NASA Astrophysics Data System (ADS)

Fujikawa, Takashi

2009-11-01

A many-body relativistic theory to analyze X-ray Magnetic Circular Dichroism (XMCD) spectra has been developed on the basis of relativistic quantum electrodynamic (QED) Keldysh Green's function approach. This theoretical framework enables us to handle relativistic many-body effects in terms of correlated nonrelativistic Green's function and relativistic correction operator Q, which naturally incorporates radiation field screening and other optical field effects in addition to electron-electron interactions. The former can describe the intensity ratio of L2/L3 which deviates from the statistical weight (branching ratio) 1/2. In addition to these effects, we consider the degenerate or nearly degenerate effects of core levels from which photoelectrons are excited. In XPS spectra, for example in Rh 3d sub level excitations, their peak shapes are quite different: This interesting behavior is explained by core-hole moving after the core excitation. We discuss similar problems in X-ray absorption spectra in particular excitation from deep 2p sub levels which are degenerate in each sub levels and nearly degenerate to each other in light elements: The hole left behind is not frozen there. We derive practical multiple scattering formulas which incorporate all those effects.

Ground and Low-Lying Excited States of Interacting Electron Systems: A Survey and Some Critical Analyses

NASA Astrophysics Data System (ADS)

Farid, Behnam

1999-12-01

In this contribution we deal with a number of theoretical aspects concerning physics of systems of interacting electrons. Our discussions, although amenable to appropriate generalisations, are subject to some limitations. To name, we deal with systems of spin-less fermions — or those of spin-compensated fermions with spin —, with nondegenerate ground states, and those in which relativistic effects are negligible; we disregard ionic motions and deal with "normal" (not superconducting, for instance) systems that are in addition free from randomly distributed impurities. We restrict our considerations to the absolute zero of temperature. The Green and response functions feature in our theoretical considerations. Here we give especial attention to the analytic properties of these functions for complex values of energy. We discuss how, both fundamentally and from the practical viewpoint, ground and low-lying excited-states properties can be obtained from these correlation functions. Characterising low-lying excited states by means of elementary excitations, we deal with both those that are particle-like (the Landau quasi-particles) and those that are collective (plasmons, excitation in the total distribution of electrons). We devote some space to discussions concerning the domain of validity and breakdown of the many-body perturbation theory, specifically that for the single-particle Green function and the self-energy operator. Extensive analysis of the asymptotic behaviour of dynamic correlation functions in the limits of small and large energies reveal the significance of the Kohn-Sham-like Hamiltonians within the context of the many-body perturbation theory. In view of this, at places we pay especial attention to a number of the existing density-functional theories (including the ones for the single-particle reduced density matrix and time-dependent external potentials). We discuss in some detail a number of issues that are specific to the (phenomenological) Landau Fermi-liquid theory and their justification within the framework of the many-body perturbation theory. In doing so we touch upon a number of characteristic features specific to Fermi-liquid (as oppsed to marginal Fermi- and Luttinger-liquid) systems. Finally, we put one particular approximation scheme for the self-energy operator, known as the the GW scheme, under magnifying glass and observe it in many of its facets.

Application of Statistical Linear Time-Varying System Theory to Modeling of High Grazing Angle Sea Clutter

DTIC Science & Technology

2017-10-25

radar returns from a large object (such as a planet) in radio astronomy as a function of delay and Doppler shift using a so-called “scattering...from a planet in radar astronomy . Van Trees also briefly describes the scattering function in his 8 Corey D. Cooke most well-known book [7], as does... astronomy – communication via fluctuating multipath media,” rept. 234, MIT Lincoln Laboratory (October 1960). 6. P. E. Green, Jr., “Radar astronomy

Single and double photoemission and generalizations

NASA Astrophysics Data System (ADS)

Pavlyukh, Yaroslav

2016-03-01

A unified diagrammatic treatment of single and double electron photoemission currents is presented. The irreducible lesser density-density response function is the starting point of these derivations. Diagrams for higher order processes in which several electrons are observed in coincidence can likewise be obtained. For physically relevant situations, in which the photoemission cross-section can be written as the Fermi Golden rule, the diagrams from the nonequilibrium Green's function approach can be put in direct correspondence with the diagrams of the scattering theory.

The Green's matrix and the boundary integral equations for analysis of time-harmonic dynamics of elastic helical springs.

PubMed

Sorokin, Sergey V

2011-03-01

Helical springs serve as vibration isolators in virtually any suspension system. Various exact and approximate methods may be employed to determine the eigenfrequencies of vibrations of these structural elements and their dynamic transfer functions. The method of boundary integral equations is a meaningful alternative to obtain exact solutions of problems of the time-harmonic dynamics of elastic springs in the framework of Bernoulli-Euler beam theory. In this paper, the derivations of the Green's matrix, of the Somigliana's identities, and of the boundary integral equations are presented. The vibrational power transmission in an infinitely long spring is analyzed by means of the Green's matrix. The eigenfrequencies and the dynamic transfer functions are found by solving the boundary integral equations. In the course of analysis, the essential features and advantages of the method of boundary integral equations are highlighted. The reported analytical results may be used to study the time-harmonic motion in any wave guide governed by a system of linear differential equations in a single spatial coordinate along its axis. © 2011 Acoustical Society of America

The impact of urban planning on land use and land cover in Pudong of Shanghai, China.

PubMed

Zhao, Bin; Nakagoshi, Nobukazu; Chen, Jia-kuan; Kong, Ling-yi

2003-03-01

Functional zones in cities constitute the most conspicuous components of newly developed urban area, and have been a hot spot for domestic and foreign investors in China, which not only show the expanse of urban space accompanied by the shifts both in landscape (from rural to urban) and land use (from less extensive to extensive), but also display the transformation of regional ecological functions. By using the theories and methods of landscape ecology, the structure of landscape and landscape ecological planning can be analyzed and evaluated for studying the urban functional zones' layout. In 1990, the Central Government of China declared to develop and open up Pudong New Area so as to promote economic development in Shanghai. Benefited from the advantages of Shanghai's location and economy, the government of Pudong New Area has successively built up 7 different functional zones over the past decade according to their functions and strategic goals. Based on the multi-spectral satellite imageries taken in 1990, 1997 and 2000, a landscape ecology analysis was carried out for Pudong New Area of Shanghai, supported by GIS technology. Green space (including croplands) and built-up area are the major factors considered in developing urban landscape. This paper was mainly concerned with the different spatial patterns and dynamic of green space, built-up areas and new buildings in different functional zones, influenced by different functional layouts and development strategies. The rapid urbanization in Pudong New Area resulted in a more homogeneous landscape. Agricultural landscape and suburban landscape were gradually replaced by urban landscape as the degree of urbanization increased. As consequence of urbanization in Pudong, not only built-up patches, but also newly-built patches and green patches merged into one large patch, which should be attributed to the construction policy of extensive green space as the urban development process in Pudong New Area. The shape of green area of 7 functional zones became more and more regular because of the horticultural needs in Shanghai urban planning. Some suggestions were finally made for the study of future urban planning and layout.

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film.

PubMed

Germer, Thomas A; Sharma, Katelynn A; Brown, Thomas G; Oliver, James B

2017-11-01

We extend the theory of Kassam et al. [J. Opt. Soc. Am. A12, 2009 (1995)JOAOD60740-323210.1364/JOSAA.12.002009] for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4×4 matrix theory of Berreman [J. Opt. Soc. Am.62, 502 (1972)JOSAAH0030-394110.1364/JOSA.62.000502] to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of the medium, and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. The results are compared with Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.

Bosonic Loop Diagrams as Perturbative Solutions of the Classical Field Equations in ϕ4-Theory

NASA Astrophysics Data System (ADS)

Finster, Felix; Tolksdorf, Jürgen

2012-05-01

Solutions of the classical ϕ4-theory in Minkowski space-time are analyzed in a perturbation expansion in the nonlinearity. Using the language of Feynman diagrams, the solution of the Cauchy problem is expressed in terms of tree diagrams which involve the retarded Green's function and have one outgoing leg. In order to obtain general tree diagrams, we set up a "classical measurement process" in which a virtual observer of a scattering experiment modifies the field and detects suitable energy differences. By adding a classical stochastic background field, we even obtain all loop diagrams. The expansions are compared with the standard Feynman diagrams of the corresponding quantum field theory.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

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

Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GWmore » (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.« less

Theory of inhomogeneous quantum systems. III. Variational wave functions for Fermi fluids

NASA Astrophysics Data System (ADS)

Krotscheck, E.

1985-04-01

We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.

Electrical Conductivity of Charged Particle Systems and Zubarev's Nonequilibrium Statistical Operator Method

NASA Astrophysics Data System (ADS)

Röpke, G.

2018-01-01

One of the fundamental problems in physics that are not yet rigorously solved is the statistical mechanics of nonequilibrium processes. An important contribution to describing irreversible behavior starting from reversible Hamiltonian dynamics was given by D. N. Zubarev, who invented the method of the nonequilibrium statistical operator. We discuss this approach, in particular, the extended von Neumann equation, and as an example consider the electrical conductivity of a system of charged particles. We consider the selection of the set of relevant observables. We show the relation between kinetic theory and linear response theory. Using thermodynamic Green's functions, we present a systematic treatment of correlation functions, but the convergence needs investigation. We compare different expressions for the conductivity and list open questions.

GW electronic Correlations in Quantum Transport : Renormalization and finite lifetime effects on real systems

NASA Astrophysics Data System (ADS)

Darancet, Pierre; Ferretti, Andrea; Mayou, Didier; Olevano, Valerio

2007-03-01

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic-structure into a non-equilibrium Green's function theory framework. We use an equilibrium non-selfconsistent G^0W^0 self-energy considering both full non-hermiticity and dynamical effects. The method is applied to a real system, a gold mono-atomic chain. With respect to DFT results, the conductance profile is modified and reduced by to the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristic appear to be in agreement with experimental results.

The Green-Schwarz mechanism and geometric anomaly relations in 2d (0,2) F-theory vacua

NASA Astrophysics Data System (ADS)

Weigand, Timo; Xu, Fengjun

2018-04-01

We study the structure of gauge and gravitational anomalies in 2d N = (0 , 2) theories obtained by compactification of F-theory on elliptically fibered Calabi-Yau 5-folds. Abelian gauge anomalies, induced at 1-loop in perturbation theory, are cancelled by a generalized Green-Schwarz mechanism operating at the level of chiral scalar fields in the 2d supergravity theory. We derive closed expressions for the gravitational and the non-abelian and abelian gauge anomalies including the Green-Schwarz counterterms. These expressions involve topological invariants of the underlying elliptic fibration and the gauge background thereon. Cancellation of anomalies in the effective theory predicts intricate topological identities which must hold on every elliptically fibered Calabi-Yau 5-fold. We verify these relations in a non-trivial example, but their proof from a purely mathematical perspective remains as an interesting open problem. Some of the identities we find on elliptic 5-folds are related in an intriguing way to previously studied topological identities governing the structure of anomalies in 6d N = (1 , 0) and 4d N = 1 theories obtained from F-theory.

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

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

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

2016-03-15

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

Theoretical Explanations of Environmental Motivations and Expectations of Clients on Green Building Demand and Investment

NASA Astrophysics Data System (ADS)

Iheanyichukwu Joachim, Onuoha; Kamarudin, Norhaya; Uche Aliagha, Godwin; Ufere, Kalu Joseph

2015-01-01

In building industry, green demand and investment creates a positive footprint on the environment. However, these environmental opportunities have not been adequately harnessed and explored by Clients of green building apparently because of poor understanding of the motivating drivers and benefits accruing from green building demand and investment. The decision to demand for or invest in green building is influenced by certain environmental motivating drivers and expectations which have not been fully examined by researchers and not well understood by stakeholders. Based on the Theory of Planned Behaviour (TPB) and Theory of Value Belief Norm (VBN) explanations, this study focused on the Clients, purchasers and users' motivations and intentions to go for green building. Based on the reviewed theories, we hypothesized that environmental motivations and expectations for green building demand and investment are embedded in the environmental quest for protection of eco-system and bio-diversity, improvement of water and air quality, reduction of solid waste, conservation of natural resources, reduction of societal costs of landfill creation and maintenance, minimization of site impact and reduction emission to air and enhanced energy efficiency. However, the predictive validity of these propositions depends on the client's beliefs, values, social pressure, and perceived behavioural control.

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson–Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

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

Chatterjee, Kausik, E-mail: kausik.chatterjee@aggiemail.usu.edu; Center for Atmospheric and Space Sciences, Utah State University, Logan, UT 84322; Roadcap, John R., E-mail: john.roadcap@us.af.mil

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson–Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals ofmore » the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.« less

A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson-Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

NASA Astrophysics Data System (ADS)

Chatterjee, Kausik; Roadcap, John R.; Singh, Surendra

2014-11-01

The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson-Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

Spin and orbital exchange interactions from Dynamical Mean Field Theory

NASA Astrophysics Data System (ADS)

Secchi, A.; Lichtenstein, A. I.; Katsnelson, M. I.

2016-02-01

We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping between the initial electronic system and a spin model including up to quadratic interactions between the effective spins, with a general interaction (exchange) tensor that accounts for anisotropic exchange, Dzyaloshinskii-Moriya interaction and other symmetric terms such as dipole-dipole interaction. We present the formulas in a format that can be used for computations via Dynamical Mean Field Theory algorithms.

Polarized iridescence of the multilayered elytra of the Japanese jewel beetle, Chrysochroa fulgidissima

PubMed Central

Stavenga, Doekele G.; Wilts, Bodo D.; Leertouwer, Hein L.; Hariyama, Takahiko

2011-01-01

The elytra of the Japanese jewel beetle Chrysochroa fulgidissima are metallic green with purple stripes. Scanning electron microscopy and atomic force microscopy demonstrated that the elytral surface is approximately flat. The accordingly specular green and purple areas have, with normal illumination, 100–150 nm broad reflectance bands, peaking at about 530 and 700 nm. The bands shift progressively towards shorter wavelengths with increasing oblique illumination, and the reflection then becomes highly polarized. Transmission electron microscopy revealed that the epicuticle of the green and purple areas consists of stacks of 16 and 12 layers, respectively. Assuming gradient refractive index values of the layers between 1.6 and 1.7 and applying the classical multilayer theory allowed modelling of the measured polarization- and angle-dependent reflectance spectra. The extreme polarized iridescence exhibited by the elytra of the jewel beetle may have a function in intraspecific recognition. PMID:21282175

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Nonlinear response from transport theory and quantum field theory at finite temperature

NASA Astrophysics Data System (ADS)

Carrington, M. E.; Defu, Hou; Kobes, R.

2001-07-01

We study the nonlinear response in weakly coupled hot φ4 theory. We obtain an expression for a quadratic shear viscous response coefficient using two different formalisms: transport theory and response theory. The transport theory calculation is done by assuming a local equilibrium form for the distribution function and expanding in the gradient of the local four dimensional velocity field. By performing a Chapman-Enskog expansion on the Boltzmann equation we obtain a hierarchy of equations for the coefficients of the expanded distribution function. To do the response theory calculation we use Zubarev's techniques in nonequilibrium statistical mechanics to derive a generalized Kubo formula. Using this formula allows us to obtain the quadratic shear viscous response from the three-point retarded Green function of the viscous shear stress tensor. We use the closed time path formalism of real time finite temperature field theory to show that this three-point function can be calculated by writing it as an integral equation involving a four-point vertex. This four-point vertex can in turn be obtained from an integral equation which represents the resummation of an infinite series of ladder and extended-ladder diagrams. The connection between transport theory and response theory is made when we show that the integral equation for this four-point vertex has exactly the same form as the equation obtained from the Boltzmann equation for the coefficient of the quadratic term of the gradient expansion of the distribution function. We conclude that calculating the quadratic shear viscous response using transport theory and keeping terms that are quadratic in the gradient of the velocity field in the Chapman-Enskog expansion of the Boltzmann equation is equivalent to calculating the quadratic shear viscous response from response theory using the next-to-linear response Kubo formula, with a vertex given by an infinite resummation of ladder and extended-ladder diagrams.

2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

2000-01-01

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

Extension of a Theory of Predictive Behavior to Immediate Recall by Preschool Children.

ERIC Educational Resources Information Center

Bogartz, Richard S.

This paper is concerned with memory functions in sequentially structured behavior. Twenty-five 4- and 5-year-old preschool children participated in a prediction experiment in which a stack of cards (each card alternately having a patch of red or green tape on it) was displayed to the child. The child was presented with a card and asked to predict…

Timber sale value as a function of sale characteristics and number of bidders

Treesearch

Paul E. Sendak; Paul E. Sendak

1991-01-01

Examines the effect of sale characteristics and number of bidders on sale value for timber sold by sealed-bid auction on the Green Mountain National Forest in Vermont. As anticipated from theory and previous empirical studies, increasing the number of bidders tended to increase the winning-bid value for the timber auctions studied. Efforts made to ensure that a timber...

An Approach towards Teaching Green Chemistry Fundamentals

ERIC Educational Resources Information Center

van Arnum, Susan D.

2005-01-01

A useful metrics system for the assessment of the environmental impact of chemical processes is utilized to illustrate several of the principles of green chemistry. The use of this metrics system in conjunction with laboratory experiments in green chemistry would provide for reinforcement in both the theory and practice of green chemistry.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Dyadic Green's function of a cluster of spheres.

PubMed

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.

Green Mind Theory: How Brain-Body-Behaviour Links into Natural and Social Environments for Healthy Habits

PubMed Central

2017-01-01

We propose a Green Mind Theory (GMT) to link the human mind with the brain and body, and connect the body into natural and social environments. The processes are reciprocal: environments shape bodies, brains, and minds; minds change body behaviours that shape the external environment. GMT offers routes to improved individual well-being whilst building towards greener economies. It builds upon research on green exercise and nature-based therapies, and draws on understanding derived from neuroscience and brain plasticity, spiritual and wisdom traditions, the lifeways of original cultures, and material consumption behaviours. We set out a simple metaphor for brain function: a bottom brain stem that is fast-acting, involuntary, impulsive, and the driver of fight and flight behaviours; a top brain cortex that is slower, voluntary, the centre for learning, and the driver of rest and digest. The bottom brain reacts before thought and directs the sympathetic nervous system. The top brain is calming, directing the parasympathetic nervous system. Here, we call the top brain blue and the bottom brain red; too much red brain is bad for health. In modern high-consumption economies, life has often come to be lived on red alert. An over-active red mode impacts the gastrointestinal, immune, cardiovascular, and endocrine systems. We develop our knowledge of nature-based interventions, and suggest a framework for the blue brain-red brain-green mind. We show how activities involving immersive-attention quieten internal chatter, how habits affect behaviours across the lifecourse, how long habits take to be formed and hard-wired into daily practice, the role of place making, and finally how green minds could foster prosocial and greener economies. We conclude with observations on twelve research priorities and health interventions, and ten calls to action. PMID:28665327

Green Mind Theory: How Brain-Body-Behaviour Links into Natural and Social Environments for Healthy Habits.

PubMed

Pretty, Jules; Rogerson, Mike; Barton, Jo

2017-06-30

We propose a Green Mind Theory (GMT) to link the human mind with the brain and body, and connect the body into natural and social environments. The processes are reciprocal: environments shape bodies, brains, and minds; minds change body behaviours that shape the external environment. GMT offers routes to improved individual well-being whilst building towards greener economies. It builds upon research on green exercise and nature-based therapies, and draws on understanding derived from neuroscience and brain plasticity, spiritual and wisdom traditions, the lifeways of original cultures, and material consumption behaviours. We set out a simple metaphor for brain function: a bottom brain stem that is fast-acting, involuntary, impulsive, and the driver of fight and flight behaviours; a top brain cortex that is slower, voluntary, the centre for learning, and the driver of rest and digest. The bottom brain reacts before thought and directs the sympathetic nervous system. The top brain is calming, directing the parasympathetic nervous system. Here, we call the top brain blue and the bottom brain red; too much red brain is bad for health. In modern high-consumption economies, life has often come to be lived on red alert. An over-active red mode impacts the gastrointestinal, immune, cardiovascular, and endocrine systems. We develop our knowledge of nature-based interventions, and suggest a framework for the blue brain-red brain-green mind. We show how activities involving immersive-attention quieten internal chatter, how habits affect behaviours across the lifecourse, how long habits take to be formed and hard-wired into daily practice, the role of place making, and finally how green minds could foster prosocial and greener economies. We conclude with observations on twelve research priorities and health interventions, and ten calls to action.

Framework based on communicability and flow to analyze complex network dynamics

NASA Astrophysics Data System (ADS)

Gilson, M.; Kouvaris, N. E.; Deco, G.; Zamora-López, G.

2018-05-01

Graph theory constitutes a widely used and established field providing powerful tools for the characterization of complex networks. The intricate topology of networks can also be investigated by means of the collective dynamics observed in the interactions of self-sustained oscillations (synchronization patterns) or propagationlike processes such as random walks. However, networks are often inferred from real-data-forming dynamic systems, which are different from those employed to reveal their topological characteristics. This stresses the necessity for a theoretical framework dedicated to the mutual relationship between the structure and dynamics in complex networks, as the two sides of the same coin. Here we propose a rigorous framework based on the network response over time (i.e., Green function) to study interactions between nodes across time. For this purpose we define the flow that describes the interplay between the network connectivity and external inputs. This multivariate measure relates to the concepts of graph communicability and the map equation. We illustrate our theory using the multivariate Ornstein-Uhlenbeck process, which describes stable and non-conservative dynamics, but the formalism can be adapted to other local dynamics for which the Green function is known. We provide applications to classical network examples, such as small-world ring and hierarchical networks. Our theory defines a comprehensive framework that is canonically related to directed and weighted networks, thus paving a way to revise the standards for network analysis, from the pairwise interactions between nodes to the global properties of networks including community detection.

Using hybrid method to evaluate the green performance in uncertainty.

PubMed

Tseng, Ming-Lang; Lan, Lawrence W; Wang, Ray; Chiu, Anthony; Cheng, Hui-Ping

2011-04-01

Green performance measure is vital for enterprises in making continuous improvements to maintain sustainable competitive advantages. Evaluation of green performance, however, is a challenging task due to the dependence complexity of the aspects, criteria, and the linguistic vagueness of some qualitative information and quantitative data together. To deal with this issue, this study proposes a novel approach to evaluate the dependence aspects and criteria of firm's green performance. The rationale of the proposed approach, namely green network balanced scorecard, is using balanced scorecard to combine fuzzy set theory with analytical network process (ANP) and importance-performance analysis (IPA) methods, wherein fuzzy set theory accounts for the linguistic vagueness of qualitative criteria and ANP converts the relations among the dependence aspects and criteria into an intelligible structural modeling used IPA. For the empirical case study, four dependence aspects and 34 green performance criteria for PCB firms in Taiwan were evaluated. The managerial implications are discussed.

Ab initio approach to the ion stopping power at the plasma-solid interface

NASA Astrophysics Data System (ADS)

Bonitz, Michael; Schlünzen, Niclas; Wulff, Lasse; Joost, Jan-Philip; Balzer, Karsten

2016-10-01

The energy loss of ions in solids is of key relevance for many applications of plasmas, ranging from plasma technology to fusion. Standard approaches are based on density functional theory or SRIM simulations, however, the applicability range and accuracy of these results are difficult to assess, in particular, for low energies. Here we present an independent approach that is based on ab initio nonequilibrium Green functions theory, e.g. that allows to incorporate electronic correlations effects of the solid. We present the first application of this method to low-temperature plasmas, concentrating on proton and alpha-particle stopping in a graphene layer. In addition to the stopping power we present time-dependent results for the local electron density, the spectral function and the photoemission spectrum that is directly accessible in optical, UV or x-ray diagnostics. http://www.itap.uni-kiel.de/theo-physik/bonitz/.

TRIQS: A toolbox for research on interacting quantum systems

NASA Astrophysics Data System (ADS)

Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas; Hafermann, Hartmut; Krivenko, Igor; Messio, Laura; Seth, Priyanka

2015-11-01

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum physics, and in particular, strongly-correlated electronic systems. It supplies components to develop codes in a modern, concise and efficient way: e.g. Green's function containers, a generic Monte Carlo class, and simple interfaces to HDF5. TRIQS is a C++/Python library that can be used from either language. It is distributed under the GNU General Public License (GPLv3). State-of-the-art applications based on the library, such as modern quantum many-body solvers and interfaces between density-functional-theory codes and dynamical mean-field theory (DMFT) codes are distributed along with it.

Quantum transport of the single metallocene molecule

NASA Astrophysics Data System (ADS)

Yu, Jing-Xin; Chang, Jing; Wei, Rong-Kai; Liu, Xiu-Ying; Li, Xiao-Dong

2016-10-01

The Quantum transport of three single metallocene molecule is investigated by performing theoretical calculations using the non-equilibrium Green's function method combined with density functional theory. We find that the three metallocen molecules structure become stretched along the transport direction, the distance between two Cp rings longer than the other theory and experiment results. The lager conductance is found in nickelocene molecule, the main transmission channel is the electron coupling between molecule and the electrodes is through the Ni dxz and dyz orbitals and the s, dxz, dyz of gold. This is also confirmed by the highest occupied molecular orbital resonance at Fermi level. In addition, negative differential resistance effect is found in the ferrocene, cobaltocene molecules, this is also closely related with the evolution of the transmission spectrum under applied bias.

First-principles study of length dependence of conductance in alkanedithiols

NASA Astrophysics Data System (ADS)

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

2008-01-01

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

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

NASA Technical Reports Server (NTRS)

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

2002-01-01

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

Geometry and physics of pseudodifferential operators on manifolds

NASA Astrophysics Data System (ADS)

Esposito, Giampiero; Napolitano, George M.

2016-09-01

A review is made of the basic tools used in mathematics to define a calculus for pseudodifferential operators on Riemannian manifolds endowed with a connection: existence theorem for the function that generalizes the phase; analogue of Taylor's theorem; torsion and curvature terms in the symbolic calculus; the two kinds of derivative acting on smooth sections of the cotangent bundle of the Riemannian manifold; the concept of symbol as an equivalence class. Physical motivations and applications are then outlined, with emphasis on Green functions of quantum field theory and Parker's evaluation of Hawking radiation.

Electron transport property of cobalt-centered porphyrin-armchair graphene nanoribbon (AGNR) junction

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

Mondal, Rajkumar; Sarkar, Utpal, E-mail: utpalchemiitkgp@yahoo.com

2015-06-24

We have investigated the electron transport properties of Cobalt-centered (Co-centered) porphyrin molecule using the density functional theory and non-equilibrium greens function method. Here we have reported transmission coefficient as well as current voltage characteristics of Co-centered porphyrine molecule connected between armchair graphene nanoribbons. It has been found that at low bias region i.e., 0 V to 0.3 V it does not contribute any current. Gradual increase of bias voltage results different order of magnitude of current in different bias region.

Tunnel magnetoresistance of ferrocene molecules

NASA Astrophysics Data System (ADS)

Matsuura, Yukihito

2018-01-01

The spin transport in ferrocene molecules has been examined by using the nonequilibrium Green's function formalism with density functional theory. The ferrocene molecules were sandwiched between the two nickel electrodes in a parallel magnetic configuration, which enhanced the current in comparison with that in an antiparallel spin state and resulting in tunnel magnetoresistance (TMR). The current, having an opposite spin state to that of the ferromagnetic electrode, was the main channel for electron transport. In addition, it became clear that ferrocenylene molecules, having a fulvalene structure with an extended π-conjugation, enhanced the TMR effect.

Partition-free theory of time-dependent current correlations in nanojunctions in response to an arbitrary time-dependent bias

NASA Astrophysics Data System (ADS)

Ridley, Michael; MacKinnon, Angus; Kantorovich, Lev

2017-04-01

Working within the nonequilibrium Green's function formalism, a formula for the two-time current correlation function is derived for the case of transport through a nanojunction in response to an arbitrary time-dependent bias. The one-particle Hamiltonian and the wide-band limit approximation are assumed, enabling us to extract all necessary Green's functions and self-energies for the system, extending the analytic work presented previously [Ridley et al., Phys. Rev. B 91, 125433 (2015), 10.1103/PhysRevB.91.125433]. We show that our expression for the two-time correlation function generalizes the Büttiker theory of shot and thermal noise on the current through a nanojunction to the time-dependent bias case including the transient regime following the switch-on. Transient terms in the correlation function arise from an initial state that does not assume (as is usually done) that the system is initially uncoupled, i.e., our approach is partition free. We show that when the bias loses its time dependence, the long-time limit of the current correlation function depends on the time difference only, as in this case an ideal steady state is reached. This enables derivation of known results for the single-frequency power spectrum and for the zero-frequency limit of this power spectrum. In addition, we present a technique which facilitates fast calculations of the transient quantum noise, valid for arbitrary temperature, time, and voltage scales. We apply this formalism to a molecular wire system for both dc and ac biases, and find a signature of the traversal time for electrons crossing the wire in the time-dependent cross-lead current correlations.

Tribute to Julian Schwinger

NASA Astrophysics Data System (ADS)

Kohn, Walter

It is a melancholy privilege for me to take part in this symposium in honor of my venerated teacher, Julian Schwinger. All of us here know that his brilliant scientific insights and methodologies have l deep imprints across the entire spectrum of theoretical physics, both pure and applied. No doubt his most outstanding work was his monumental relativistically covariant renormalization theory of quantum electrodynamics; other areas which he substantially reshaped include quantum gauge theories, whose significance he was one of the first to realize; nuclear physics — beginning with his first papers written as a teenager and in which he offered perhaps the first comprehensive lecture course; the theory of waveguides, a powerful reformulation during World War II in terms of tensor Green's functions and variational principles; scattering theory; particle accelerators; and, very broadly, the structure of elementary particle theory…

Toward a Spatial Perspective on Business Sustainability: The Role of Central Urban and Environmentally Sensitive Areas in Energy Corporates’ Green Behaviours

NASA Astrophysics Data System (ADS)

Wang, Teng; Liu, Zongrui; Zhou, Li

2018-02-01

As one of the most concerned topics in strategic management research, the motivations of energy corporates’ green behaviours are extensively explored by scholars, however, only a few noticed the role of geographic antecedents. To bridge this gap, we argue that energy firms’ green behaviours will be greatly predicted by its location, more specifically, proximity to environmentally sensitive areas and central urban areas. Draw on neo-institutional theory and stakeholder theory, we argue that institutional forces mediate the links between energy corporates’ green behaviours and proximities, while different proximity affects via different institutional logics. The results are discussed along with managerial implications.

Relativistic calculation of correlational energy for a helium-like atom

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

Palchikov, V.G.

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

Aspects of Chiral Symmetry Breaking in Lattice QCD

NASA Astrophysics Data System (ADS)

Horkel, Derek P.

In this thesis we describe two studies concerting lattice quantum chromodynamics (LQCD): first, an analysis of the phase structure of Wilson and twisted-mass fermions with isospin breaking effects, second a computational study measuring non-perturbative Greens functions. We open with a brief overview of the formalism of QCD and LQCD, focusing on the aspects necessary for understanding how a lattice computation is performed and how discretization effects can be understood. Our work in Wilson and twisted-mass fermions investigates an increasingly relevant regime where lattice simulations are performed with quarks at or near their physical masses and both the mass difference of the up and down quarks and their differing electric charges are included. Our computation of a non-perturbative Greens functions on the lattice serves as a first attempt to validate recent work by Dine et. al. [24] in which they calculate Greens functions which vanish in perturbation theory, yet have a contribution from the one instanton background. In chapter 2, we determine the phase diagram and pion spectrum for Wilson and twisted-mass fermions in the presence of non-degeneracy between the up and down quark and discretization errors, using Wilson and twisted-mass chiral perturbation theory. We find that the CP-violating phase of the continuum theory (which occurs for sufficiently large non-degeneracy) is continuously connected to the Aoki phase of the lattice theory with degenerate quarks. We show that discretization effects can, in some cases, push simulations with physical masses closer to either the CP-violating phase or another phase not present in the continuum, so that at sufficiently large lattice spacings physical-point simulations could lie in one of these phases. In chapter 3, we extend the work in chapter 2 to include the effects of electromagnetism, so that it is applicable to recent simulations incorporating all sources of isospin breaking. For Wilson fermions, we find that the phase diagram is unaffected by the inclusion of electromagnetism--the only effect is to raise the charged pion masses. For maximally twisted fermions, we previously took the twist and isospin-breaking directions to be different, in order that the fermion determinant is real and positive. However, this is incompatible with electromagnetic gauge invariance, and so here we take the twist to be in the isospin-breaking direction, following the RM123 collaboration. We map out the phase diagram in this case, which has not previously been studied. The results differ from those obtained with different twist and isospin directions. One practical issue when including electromagnetism is that the critical masses for up and down quarks differ. We show that one of the criteria suggested to determine these critical masses does not work, and propose an alternative. In chapter 4, we delve deeper into the technical details of the analysis in chapter 3. We determine the phase diagram and chiral condensate for lattice QCD with two flavors of twisted-mass fermions in the presence of nondegenerate up and down quarks, discretization errors and a nonzero value of thetaQCD. We find that, in general, the only phase structure is a first-order transition of finite length. Pion masses are nonvanishing throughout the phase plane except at the endpoints of the first-order line. Only for extremal values of the twist angle and thetaQCD (o = 0 or pi/2 and thetaQCD = 0 or pi) are there second-order transitions. In chapter 5 we move on to a new topic, working to make a first measurement of non-perturbative Greens functions which vanish in perturbation theory but have a non-vanishing one-instanton contribution, as suggested in recent work by Dine et. al. [24] using a semi- classical approach. This measurement was done using 163 x 48 configurations generated by the MILC collaboration, with coupling beta = 6.572, light quark mass m la = 0.0097, strange quark mass msa = 0.0484, lattice spacing a ≈ 0.14 fm and pion mass mpia = 0.2456. The analysis was done by separating the Green function of interest into pseudoscalar and scalar components. These are separately calculated on 440 configurations, using the Chroma software package. To improve statistics, we used the various reduction technique suggested in Ref. [13]. We subtracted out the long distance contributions from the pion, excited pion and a0 from the Green function, in the hope of obtaining the short distance form predicted by Ref. [24]. Unfortunately, after subtraction of the a0 and pion states only noise remained. While the results are not in themselves useful, we believe this approach will be worth repeating in the future with finer lattices with a fermion action with better chiral symmetry.

The application of Green's theorem to the solution of boundary-value problems in linearized supersonic wing theory

NASA Technical Reports Server (NTRS)

Heaslet, Max A; Lomax, Harvard

1950-01-01

Following the introduction of the linearized partial differential equation for nonsteady three-dimensional compressible flow, general methods of solution are given for the two and three-dimensional steady-state and two-dimensional unsteady-state equations. It is also pointed out that, in the absence of thickness effects, linear theory yields solutions consistent with the assumptions made when applied to lifting-surface problems for swept-back plan forms at sonic speeds. The solutions of the particular equations are determined in all cases by means of Green's theorem, and thus depend on the use of Green's equivalent layer of sources, sinks, and doublets. Improper integrals in the supersonic theory are treated by means of Hadamard's "finite part" technique.

Full-band quantum simulation of electron devices with the pseudopotential method: Theory, implementation, and applications

NASA Astrophysics Data System (ADS)

Pala, M. G.; Esseni, D.

2018-03-01

This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.

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

NASA Astrophysics Data System (ADS)

Czajka, Alina; Jeon, Sangyong

2017-06-01

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

Theory of slightly fluctuating ratchets

NASA Astrophysics Data System (ADS)

Rozenbaum, V. M.; Shapochkina, I. V.; Lin, S. H.; Trakhtenberg, L. I.

2017-04-01

We consider a Brownian particle moving in a slightly fluctuating potential. Using the perturbation theory on small potential fluctuations, we derive a general analytical expression for the average particle velocity valid for both flashing and rocking ratchets with arbitrary, stochastic or deterministic, time dependence of potential energy fluctuations. The result is determined by the Green's function for diffusion in the time-independent part of the potential and by the features of correlations in the fluctuating part of the potential. The generality of the result allows describing complex ratchet systems with competing characteristic times; these systems are exemplified by the model of a Brownian photomotor with relaxation processes of finite duration.

Large Scale GW Calculations

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

Govoni, Marco; Galli, Giulia

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

A game theory analysis of green infrastructure stormwater management policies

NASA Astrophysics Data System (ADS)

William, Reshmina; Garg, Jugal; Stillwell, Ashlynn S.

2017-09-01

Green stormwater infrastructure has been demonstrated as an innovative water resources management approach that addresses multiple challenges facing urban environments. However, there is little consensus on what policy strategies can be used to best incentivize green infrastructure adoption by private landowners. Game theory, an analysis framework that has historically been under-utilized within the context of stormwater management, is uniquely suited to address this policy question. We used a cooperative game theory framework to investigate the potential impacts of different policy strategies used to incentivize green infrastructure installation. The results indicate that municipal regulation leads to the greatest reduction in pollutant loading. However, the choice of the "best" regulatory approach will depend on a variety of different factors including politics and financial considerations. Large, downstream agents have a disproportionate share of bargaining power. Results also reveal that policy impacts are highly dependent on agents' spatial position within the stormwater network, leading to important questions of social equity and environmental justice.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

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

2013-06-01

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

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

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

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

An extension of the Lighthill theory of jet noise to encompass refraction and shielding

NASA Technical Reports Server (NTRS)

Ribner, Herbert S.

1995-01-01

A formalism for jet noise prediction is derived that includes the refractive 'cone of silence' and other effects; outside the cone it approximates the simple Lighthill format. A key step is deferral of the simplifying assumption of uniform density in the dominant 'source' term. The result is conversion to a convected wave equation retaining the basic Lighthill source term. The main effect is to amend the Lighthill solution to allow for refraction by mean flow gradients, achieved via a frequency-dependent directional factor. A general formula for power spectral density emitted from unit volume is developed as the Lighthill-based value multiplied by a squared 'normalized' Green's function (the directional factor), referred to a stationary point source. The convective motion of the sources, with its powerful amplifying effect, also directional, is already accounted for in the Lighthill format: wave convection and source convection are decoupled. The normalized Green's function appears to be near unity outside the refraction dominated 'cone of silence', this validates our long term practice of using Lighthill-based approaches outside the cone, with extension inside via the Green's function. The function is obtained either experimentally (injected 'point' source) or numerically (computational aeroacoustics). Approximation by unity seems adequate except near the cone and except when there are shrouding jets: in that case the difference from unity quantifies the shielding effect. Further extension yields dipole and monopole source terms (cf. Morfey, Mani, and others) when the mean flow possesses density gradients (e.g., hot jets).

Steep Turn On/Off Green Tunnel Transistors

DTIC Science & Technology

2010-12-17

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

Non-equilibrium magnetic interactions in strongly correlated systems

NASA Astrophysics Data System (ADS)

Secchi, A.; Brener, S.; Lichtenstein, A. I.; Katsnelson, M. I.

2013-06-01

We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin dynamics. We derive expressions for dynamical exchange parameters in terms of non-equilibrium electronic Green functions and self-energies, which can be computed, e.g., with the methods of time-dependent dynamical mean-field theory. Moreover, we find that a correct description of the system requires, in addition to exchange, a new kind of magnetic interaction, that we name twist exchange, which formally resembles Dzyaloshinskii-Moriya coupling, but is not due to spin-orbit, and is actually due to an effective three-spin interaction. Our theory allows the evaluation of the related time-dependent parameters as well.

Communication in autism spectrum disorder: a guide for pediatric nurses.

PubMed

Brown, Amanda B; Elder, Jennifer H

2014-01-01

In the United States, one in every 68 children has autism spectrum disorder (ASD) (Centers for Disease Control and Prevention, 2014). ASD is a developmental disorder of the brain that is characterized by impairments in social interaction, communication, and repetitive patterns of behavior (American Psychiatric Association [APA], 2013). Nurses have a duty to provide high quality care to children with ASD. Effective communication is essential to providing quality care. Three main theories attempt to explain how the ASD brain functions and the implications on communication: lack of theory of mind, weak central coherence, and lack of executive function. Children with ASD have difficulties in vocalic, kinesthetic, and proxemic aspects of communication (Notbhom, 2006). Simple adaptations to environment and style can make the communication between nurses and children with ASD easier and more effective (Aylott, 2000; Green et al., 2010).

Programming of the complex logarithm function in the solution of the cracked anisotropic plate loaded by a point force

NASA Astrophysics Data System (ADS)

Zaal, K. J. J. M.

1991-06-01

In programming solutions of complex function theory, the complex logarithm function is replaced by the complex logarithmic function, introducing a discontinuity along the branch cut into the programmed solution which was not present in the mathematical solution. Recently, Liaw and Kamel presented their solution of the infinite anisotropic centrally cracked plate loaded by an arbitrary point force, which they used as Green's function in a boundary element method intended to evaluate the stress intensity factor at the tip of a crack originating from an elliptical home. Their solution may be used as Green's function of many more numerical methods involving anisotropic elasticity. In programming applications of Liaw and Kamel's solution, the standard definition of the logarithmic function with the branch cut at the nonpositive real axis cannot provide a reliable computation of the displacement field for Liaw and Kamel's solution. Either the branch cut should be redefined outside the domain of the logarithmic function, after proving that the domain is limited to a part of the plane, or the logarithmic function should be defined on its Riemann surface. A two dimensional line fractal can provide the link between all mesh points on the plane essential to evaluate the logarithm function on its Riemann surface. As an example, a two dimensional line fractal is defined for a mesh once used by Erdogan and Arin.

Luminescent properties of Tb3+- doped TeO2-WO3-GeO2 glasses for green laser applications

NASA Astrophysics Data System (ADS)

Subrahmanyam, T.; Rama Gopal, K.; Padma Suvarna, R.; Jamalaiah, B. C.; Vijaya Kumar, M. V.

2018-06-01

Different concentrations of Tb3+ -doped oxyfluoro tellurite (TWGTb) glasses were prepared by conventional melt quenching technique and characterized for green laser applications. The Judd-Ofelt theory was applied to evaluate various spectroscopic and radiative parameters. The TWGTb glasses exhibit 5D3 → 7F5-3 and 5D4 → 7F6-0 transitions when excited at 316 nm radiation. The variation of intensity of 5D4 → 7F5 (Green) and 5D3 → 7F4 (Blue) transitions and the green to blue (IG/IB) intensity ratios were studied as a function of Tb3+ ions concentration. The laser characteristic parameters such as effective bandwidth (Δλeff), stimulated emission cross-section (σe), gain bandwidth (σe × Δλeff) and optical gain (σe × τR) were determined using the three phenomenological Judd-Ofelt intensity parameters. The fluorescence decay profiles of 5D4 metastable level exhibit single-exponential nature for all the samples. Based on the experimental results we suggest that the 1.0 mol% of Tb3+ -doped TWGTb glass could be a suitable laser host material to emit intense green luminescence at 545 nm.

Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

NASA Astrophysics Data System (ADS)

Boström, E.; Hopjan, M.; Kartsev, A.; Verdozzi, C.; Almbladh, C.-O.

2016-03-01

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange- correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

Bernstein-Greene-Kruskal theory of electron holes in superthermal space plasma

NASA Astrophysics Data System (ADS)

Aravindakshan, Harikrishnan; Kakad, Amar; Kakad, Bharati

2018-05-01

Several spacecraft missions have observed electron holes (EHs) in Earth's and other planetary magnetospheres. These EHs are modeled with the stationary solutions of Vlasov-Poisson equations, obtained by adopting the Bernstein-Greene-Kruskal (BGK) approach. Through the literature survey, we find that the BGK EHs are modelled by using either thermal distribution function or any statistical distribution derived from particular spacecraft observations. However, Maxwell distributions are quite rare in space plasmas; instead, most of these plasmas are superthermal in nature and generally described by kappa distribution. We have developed a one-dimensional BGK model of EHs for space plasma that follows superthermal kappa distribution. The analytical solution of trapped electron distribution function for such plasmas is derived. The trapped particle distribution function in plasma following kappa distribution is found to be steeper and denser as compared to that for Maxwellian distribution. The width-amplitude relation of perturbation for superthermal plasma is derived and allowed regions of stable BGK solutions are obtained. We find that the stable BGK solutions are better supported by superthermal plasmas compared to that of thermal plasmas for small amplitude perturbations.

Jealousy and the threatened self: getting to the heart of the green-eyed monster.

PubMed

DeSteno, David; Valdesolo, Piercarlo; Bartlett, Monica Y

2006-10-01

Several theories specifying the causes of jealousy have been put forth in the past few decades. Firm support for any proposed theory, however, has been limited by the difficulties inherent in inducing jealousy and examining any proposed mediating mechanisms in real time. In support of a theory of jealousy centering on threats to the self-system, 2 experiments are presented that address these past limitations and argue for a model based on context-induced variability in self-evaluation. Experiment 1 presents a method for evoking jealousy through the use of highly orchestrated social encounters and demonstrates that threatened self-esteem functions as a principal mediator of jealousy. In addition to replicating these findings, Experiment 2 provides direct evidence for jealousy as a cause of aggression. The ability of the proposed theory of jealousy to integrate other extant findings in the literature is also discussed. 2006 APA, all rights reserved

Unified path integral approach to theories of diffusion-influenced reactions

NASA Astrophysics Data System (ADS)

Prüstel, Thorsten; Meier-Schellersheim, Martin

2017-08-01

Building on mathematical similarities between quantum mechanics and theories of diffusion-influenced reactions, we develop a general approach for computational modeling of diffusion-influenced reactions that is capable of capturing not only the classical Smoluchowski picture but also alternative theories, as is here exemplified by a volume reactivity model. In particular, we prove the path decomposition expansion of various Green's functions describing the irreversible and reversible reaction of an isolated pair of molecules. To this end, we exploit a connection between boundary value and interaction potential problems with δ - and δ'-function perturbation. We employ a known path-integral-based summation of a perturbation series to derive a number of exact identities relating propagators and survival probabilities satisfying different boundary conditions in a unified and systematic manner. Furthermore, we show how the path decomposition expansion represents the propagator as a product of three factors in the Laplace domain that correspond to quantities figuring prominently in stochastic spatially resolved simulation algorithms. This analysis will thus be useful for the interpretation of current and the design of future algorithms. Finally, we discuss the relation between the general approach and the theory of Brownian functionals and calculate the mean residence time for the case of irreversible and reversible reactions.

Interference between extrinsic and intrinsic losses in x-ray absorption fine structure

NASA Astrophysics Data System (ADS)

Campbell, L.; Hedin, L.; Rehr, J. J.; Bardyszewski, W.

2002-02-01

The interference between extrinsic and intrinsic losses in x-ray absorption fine structure (XAFS) is treated within a Green's-function formalism, without explicit reference to final states. The approach makes use of a quasiboson representation of excitations and perturbation theory in the interaction potential between electrons and quasibosons. These losses lead to an asymmetric broadening of the main quasiparticle peak plus an energy-dependent satellite in the spectral function. The x-ray absorption spectra (XAS) is then given by a convolution of an effective spectral function over a one-electron cross section. It is shown that extrinsic and intrinsic losses tend to cancel near excitation thresholds, and correspondingly, the strength in the main peak increases. At high energies, the theory crosses over to the sudden approximation. These results thus explain the observed weakness of multielectron excitations in XAS. The approach is applied to estimate the many-body corrections to XAFS, beyond the usual mean-free path, using a phasor summation over the spectral function. The asymmetry of the spectral function gives rise to an additional many-body phase shift in the XAFS formula.

Spin-polarized transport properties of a pyridinium-based molecular spintronics device

NASA Astrophysics Data System (ADS)

Zhang, J.; Xu, B.; Qin, Z.

2018-05-01

By applying a first-principles approach based on non-equilibrium Green's functions combined with density functional theory, the transport properties of a pyridinium-based "radical-π-radical" molecular spintronics device are investigated. The obvious negative differential resistance (NDR) and spin current polarization (SCP) effect, and abnormal magnetoresistance (MR) are obtained. Orbital reconstruction is responsible for novel transport properties such as that the MR increases with bias and then decreases and that the NDR being present for both parallel and antiparallel magnetization configurations, which may have future applications in the field of molecular spintronics.

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

NASA Technical Reports Server (NTRS)

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

2001-01-01

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

Study on transport properties of silicene monolayer under external field using NEGF method

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

Syaputra, Marhamni, E-mail: marhamni@students.itb.ac.id; Wella, Sasfan Arman; Wungu, Triati Dewi Kencana

2015-09-30

We investigate the current-voltage (I-V) characteristics of a pristine monolayer silicene using non-equilibrium Green function (NEGF) method combining with density functional theory (DFT). This method succeeded in showing the relationship of I and V on silicene corresponding to the electronic characteristics such as density of states. The external field perpendicular to the silicene monolayer affects in increasing of the current. Under 0.2 eV external field, the current reaches the maximum peak at Vb = 0.3 eV with the increase is about 60% from what it is in zero external field.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

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

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

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

Nonequilibrium self-energy functional theory

NASA Astrophysics Data System (ADS)

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

2013-10-01

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

Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

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

Chelikowsky, James R.

2014-04-14

We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plusmore » Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.« less

The relative benefits of green versus lean office space: three field experiments.

PubMed

Nieuwenhuis, Marlon; Knight, Craig; Postmes, Tom; Haslam, S Alexander

2014-09-01

Principles of lean office management increasingly call for space to be stripped of extraneous decorations so that it can flexibly accommodate changing numbers of people and different office functions within the same area. Yet this practice is at odds with evidence that office workers' quality of life can be enriched by office landscaping that involves the use of plants that have no formal work-related function. To examine the impact of these competing approaches, 3 field experiments were conducted in large commercial offices in The Netherlands and the U.K. These examined the impact of lean and "green" offices on subjective perceptions of air quality, concentration, and workplace satisfaction as well as objective measures of productivity. Two studies were longitudinal, examining effects of interventions over subsequent weeks and months. In all 3 experiments enhanced outcomes were observed when offices were enriched by plants. Implications for theory and practice are discussed. PsycINFO Database Record (c) 2014 APA, all rights reserved.

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

NASA Technical Reports Server (NTRS)

Davila, Joseph M.

1988-01-01

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

An Improved Green's Function for Ion Beam Transport

NASA Technical Reports Server (NTRS)

Tweed, J.; Wilson, J. W.; Tripathi, R. K.

2003-01-01

Ion beam transport theory allows testing of material transmission properties in the laboratory environment generated by particle accelerators. This is a necessary step in materials development and evaluation for space use. The approximations used in solving the Boltzmann transport equation for the space setting are often not sufficient for laboratory work and those issues are the main emphasis of the present work. In consequence, an analytic solution of the linear Boltzmann equation is pursued in the form of a Green's function allowing flexibility in application to a broad range of boundary value problems. It has been established that simple solutions can be found for the high charge and energy (HZE) by ignoring nuclear energy downshifts and dispersion. Such solutions were found to be supported by experimental evidence with HZE ion beams when multiple scattering was added. Lacking from the prior solutions were range and energy straggling and energy downshift with dispersion associated with nuclear events. Recently, we have found global solutions including these effects providing a broader class of HZE ion solutions.

``Green's function'' approach & low-mode asymmetries

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Dyadic Green's function of an eccentrically stratified sphere.

PubMed

Moneda, Angela P; Chrissoulidis, Dimitrios P

2014-03-01

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

Coherent transport and energy flow patterns in photosynthesis under incoherent excitation.

PubMed

Pelzer, Kenley M; Can, Tankut; Gray, Stephen K; Morr, Dirk K; Engel, Gregory S

2014-03-13

Long-lived coherences have been observed in photosynthetic complexes after laser excitation, inspiring new theories regarding the extreme quantum efficiency of photosynthetic energy transfer. Whether coherent (ballistic) transport occurs in nature and whether it improves photosynthetic efficiency remain topics of debate. Here, we use a nonequilibrium Green's function analysis to model exciton transport after excitation from an incoherent source (as opposed to coherent laser excitation). We find that even with an incoherent source, the rate of environmental dephasing strongly affects exciton transport efficiency, suggesting that the relationship between dephasing and efficiency is not an artifact of coherent excitation. The Green's function analysis provides a clear view of both the pattern of excitonic fluxes among chromophores and the multidirectionality of energy transfer that is a feature of coherent transport. We see that even in the presence of an incoherent source, transport occurs by qualitatively different mechanisms as dephasing increases. Our approach can be generalized to complex synthetic systems and may provide a new tool for optimizing synthetic light harvesting materials.

Semi-empirical and phenomenological instrument functions for the scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Feuchtwang, T. E.; Cutler, P. H.; Notea, A.

1988-08-01

Recent progress in the development of a convenient algorithm for the determination of a quantitative local density of states (LDOS) of the sample, from data measured in the STM, is reviewd. It is argued that the sample LDOS strikes a good balance between the information content of a surface characteristic and effort required to obtain it experimentally. Hence, procedures to determine the sample LDOS as directly and as tip-model independently as possible are emphasized. The solution of the STM's "inverse" problem in terms of novel versions of the instrument (or Green) function technique is considered in preference to the well known, more direct solutions. Two types of instrument functions are considered: Approximations of the basic tip-instrument function obtained from the transfer Hamiltonian theory of the STM-STS. And, phenomenological instrument functions devised as a systematic scheme for semi-empirical first order corrections of "ideal" models. The instrument function, in this case, describes the corrections as the response of an independent component of the measuring apparatus inserted between the "ideal" instrument and the measured data. This linear response theory of measurement is reviewed and applied. A procedure for the estimation of the consistency of the model and the systematic errors due to the use of an approximate instrument function is presented. The independence of the instrument function techniques from explicit microscopic models of the tip is noted. The need for semi-empirical, as opposed to strictly empirical or analytical determination of the instrument function is discussed. The extension of the theory to the scanning tunneling spectrometer is noted, as well as its use in a theory of resolution.

Quantum optical effective-medium theory and transformation quantum optics for metamaterials

NASA Astrophysics Data System (ADS)

Wubs, Martijn; Amooghorban, Ehsan; Zhang, Jingjing; Mortensen, N. Asger

2016-09-01

While typically designed to manipulate classical light, metamaterials have many potential applications for quantum optics as well. We argue why a quantum optical effective-medium theory is needed. We present such a theory for layered metamaterials that is valid for light propagation in all spatial directions, thereby generalizing earlier work for one-dimensional propagation. In contrast to classical effective-medium theory there is an additional effective parameter that describes quantum noise. Our results for metamaterials are based on a rather general Lagrangian theory for the quantum electrodynamics of media with both loss and gain. In the second part of this paper, we present a new application of transformation optics whereby local spontaneous-emission rates of quantum emitters can be designed. This follows from an analysis how electromagnetic Green functions trans- form under coordinate transformations. Spontaneous-emission rates can be either enhanced or suppressed using invisibility cloaks or gradient index lenses. Furthermore, the anisotropic material profile of the cloak enables the directional control of spontaneous emission.

Vegetable Oils as Alternative Solvents for Green Oleo-Extraction, Purification and Formulation of Food and Natural Products.

PubMed

Yara-Varón, Edinson; Li, Ying; Balcells, Mercè; Canela-Garayoa, Ramon; Fabiano-Tixier, Anne-Sylvie; Chemat, Farid

2017-09-05

Since solvents of petroleum origin are now strictly regulated worldwide, there is a growing demand for using greener, bio-based and renewable solvents for extraction, purification and formulation of natural and food products. The ideal alternative solvents are non-volatile organic compounds (VOCs) that have high dissolving power and flash point, together with low toxicity and less environmental impact. They should be obtained from renewable resources at a reasonable price and be easy to recycle. Based on the principles of Green Chemistry and Green Engineering, vegetable oils could become an ideal alternative solvent to extract compounds for purification, enrichment, or even pollution remediation. This review presents an overview of vegetable oils as solvents enriched with various bioactive compounds from natural resources, as well as the relationship between dissolving power of non-polar and polar bioactive components with the function of fatty acids and/or lipid classes in vegetable oils, and other minor components. A focus on simulation of solvent-solute interactions and a discussion of polar paradox theory propose a mechanism explaining the phenomena of dissolving polar and non-polar bioactive components in vegetable oils as green solvents with variable polarity.

Intense green emission from Tb3+- doped Teo2-Wo3-Geo2 glasses

NASA Astrophysics Data System (ADS)

Subrahmanyam, Tallam; Gopal, Kotalo Rama; Suvarna, Reniguntla Padma; Jamalaiah, Bungala Chinna

2018-04-01

Tb3+ -doped oxyfluoro tellurite (TWGTb) glasses were prepared by conventional melt quenching technique. The Judd-Ofelt theory has been applied to evaluate the Ωλ (λ=2,4,6) intensity parameters. The TWGTb glasses exhibit 5D3 → 7F5-3 and 5D4 → 7F6-0 transitions when excited at 316 nm wavelength. The variation of intensity of 5D4 → 7F5 (Green) and 5D3 → 7F4 (Blue) transitions and the green to blue (IG/IB) intensity ratios were studied as a function of Tb3+ ions concentration. The laser characteristic parameters such as effective bandwidth (Δλeff), stimulated emission cross-section (σe), gain bandwidth (σe×Δλeff) and optical gain (σe×τR) were determined using the emission spectra and radiative parameters. The luminescence decay profiles exhibit single-exponential nature for all the samples. Based on the experimental results we suggest that the 1.0 mol% of Tb3+-doped TWGTb glass could be the suitable laser host materials to emit intense green luminescence at 545 nm.

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

NASA Astrophysics Data System (ADS)

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

2015-01-01

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

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

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

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

2015-08-14

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

Green analytical chemistry--theory and practice.

PubMed

Tobiszewski, Marek; Mechlińska, Agata; Namieśnik, Jacek

2010-08-01

This tutorial review summarises the current state of green analytical chemistry with special emphasis on environmentally friendly sample preparation techniques. Green analytical chemistry is a part of the sustainable development concept; its history and origins are described. Miniaturisation of analytical devices and shortening the time elapsing between performing analysis and obtaining reliable analytical results are important aspects of green analytical chemistry. Solventless extraction techniques, the application of alternative solvents and assisted extractions are considered to be the main approaches complying with green analytical chemistry principles.

Defects and anharmonicity induced electron spectra of YBa2Cu3O7-δ superconductors

NASA Astrophysics Data System (ADS)

Singh, Anu; Indu, B. D.

2018-05-01

The effects of defects and anharmonicities on the electron density of states (EDOS) have been studied in high-temperature superconductors (HTS) adopting the many body quantum dynamical theory of electron Green's functions via a generalized Hamiltonian that includes the effects of electron-phonon interactions, anharmonicities and point impurities. The automatic emergence of pairons and temperature dependence of EDOS are appear as special feature of the theory. The results thus obtained and their numerical analysis for YBa2Cu3O7-δ superconductors clearly demonstrate that the presence of defects, anharmonicities and electron-phonon interactions modifies the behavior of EDOS over a wide range of temperature.

Effects of two-temperature parameter and thermal nonlocal parameter on transient responses of a half-space subjected to ramp-type heating

NASA Astrophysics Data System (ADS)

Xue, Zhang-Na; Yu, Ya-Jun; Tian, Xiao-Geng

2017-07-01

Based upon the coupled thermoelasticity and Green and Lindsay theory, the new governing equations of two-temperature thermoelastic theory with thermal nonlocal parameter is formulated. To more realistically model thermal loading of a half-space surface, a linear temperature ramping function is adopted. Laplace transform techniques are used to get the general analytical solutions in Laplace domain, and the inverse Laplace transforms based on Fourier expansion techniques are numerically implemented to obtain the numerical solutions in time domain. Specific attention is paid to study the effect of thermal nonlocal parameter, ramping time, and two-temperature parameter on the distributions of temperature, displacement and stress distribution.

Application of integral equation theory to analyze stability of electric field in multimode microwave heating cavity

NASA Astrophysics Data System (ADS)

Tang, Zhengming; Hong, Tao; Chen, Fangyuan; Zhu, Huacheng; Huang, Kama

2017-10-01

Microwave heating uniformity is mainly dependent on and affected by electric field. However, little study has paid attention to its stability characteristics in multimode cavity. In this paper, this problem is studied by the theory of Freedholm integral equation. Firstly, Helmholtz equation and the electric dyadic Green's function are used to derive the electric field integral equation. Then, the stability of electric field is demonstrated as the characteristics of solutions to Freedholm integral equation. Finally, the stability characteristics are obtained and verified by finite element calculation. This study not only can provide a comprehensive interpretation of electric field in multimode cavity but also help us make better use of microwave energy.

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

PubMed

Liao, Peilin; Carter, Emily A

2011-09-07

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

The Exploration of Green Architecture Design Integration Teaching Mode

ERIC Educational Resources Information Center

Shuang, Liang; Yibin, Han

2016-01-01

With the deepening of the concept of green building design, the course of university education gradually exposed many problems in the teaching of architectural design theory; based on the existing mode of teaching and combined with the needs of architectural design practice it proposed the "integrated" method of green building design. It…

Finite-Temperature Relativistic Time-Blocking Approximation for Nuclear Strength Functions

NASA Astrophysics Data System (ADS)

Wibowo, Herlik; Litvinova, Elena

2017-09-01

This work presents an extension of the relativistic nuclear field theory (RNFT) developed throughout the last decade as an approach to the nuclear many-body problem, based on QHD meson-nucleon Lagrangian and relativistic field theory. The unique feature of RNFT is a consistent connection of the high-energy scale of heavy mesons, the medium-energy range of pion, and the low-energy domain of emergent collective vibrations (phonons). RNFT has demonstrated a very good performance in various nuclear structure calculations across the nuclear chart and, in particular, provides a consistent input for description of the two phases of r-process nucleosynthesis: neutron capture and beta decay. Further inclusion of finite temperature effects presented here allows for an extension of the method to highly excited compound nuclei. The covariant response theory in the relativistic time-blocking approximation (RTBA) is generalized for thermal effects, adopting the Matsubara Green's function formalism to the RNFT framework. The finite-temperature RTBA is implemented numerically to calculate multipole strength functions in medium-mass and heavy nuclei. The obtained results will be discussed in comparison to available experimental data and in the context of possible consequences for astrophysics.

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

NASA Astrophysics Data System (ADS)

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

2010-03-01

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

Large thermoelectric efficiency of doped polythiophene junction: A density functional study

NASA Astrophysics Data System (ADS)

Golsanamlou, Zahra; Bagheri Tagani, Meysam; Rahimpour Soleimani, Hamid

2018-06-01

The thermoelectric properties of polythiophene (PT) coupled to the Au (111) electrodes are studied based on density functional theory with nonequilibrium Green function formalism. Specially, the effect of Li and Cl adsorbents on the thermoelectric efficiency of the PT junction is investigated in different concentrations of the dopants for two lengths of the PT. Results show that the presence of dopants can bring the structural changes in the oligomer and modify the arrangement of the molecular levels leading to the dramatic changes in the transmission spectra of the junction. Therefore, the large enhancement in thermopower and consequently figure of merit is obtained by dopants which makes the doped PT junction as a beneficial thermoelectric device.

Classical Field Theory and the Stress-Energy Tensor

NASA Astrophysics Data System (ADS)

Swanson, Mark S.

2015-09-01

This book is a concise introduction to the key concepts of classical field theory for beginning graduate students and advanced undergraduate students who wish to study the unifying structures and physical insights provided by classical field theory without dealing with the additional complication of quantization. In that regard, there are many important aspects of field theory that can be understood without quantizing the fields. These include the action formulation, Galilean and relativistic invariance, traveling and standing waves, spin angular momentum, gauge invariance, subsidiary conditions, fluctuations, spinor and vector fields, conservation laws and symmetries, and the Higgs mechanism, all of which are often treated briefly in a course on quantum field theory. The variational form of classical mechanics and continuum field theory are both developed in the time-honored graduate level text by Goldstein et al (2001). An introduction to classical field theory from a somewhat different perspective is available in Soper (2008). Basic classical field theory is often treated in books on quantum field theory. Two excellent texts where this is done are Greiner and Reinhardt (1996) and Peskin and Schroeder (1995). Green's function techniques are presented in Arfken et al (2013).

Spectral functions of strongly correlated extended systems via an exact quantum embedding

NASA Astrophysics Data System (ADS)

Booth, George H.; Chan, Garnet Kin-Lic

2015-04-01

Density matrix embedding theory (DMET) [Phys. Rev. Lett. 109, 186404 (2012), 10.1103/PhysRevLett.109.186404], introduced an approach to quantum cluster embedding methods whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath states was rigorously formulated to exactly reproduce the entanglement of the ground state. The formalism provided similar physics to dynamical mean-field theory at a tiny fraction of the cost but was inherently limited by the construction of a bath designed to reproduce ground-state, static properties. Here, we generalize the concept of quantum embedding to dynamic properties and demonstrate accurate bulk spectral functions at similarly small computational cost. The proposed spectral DMET utilizes the Schmidt decomposition of a response vector, mapping the bulk dynamic correlation functions to that of a quantum impurity cluster coupled to a set of frequency-dependent bath states. The resultant spectral functions are obtained on the real-frequency axis, without bath discretization error, and allows for the construction of arbitrary dynamic correlation functions. We demonstrate the method on the one- (1D) and two-dimensional (2D) Hubbard model, where we obtain zero temperature and thermodynamic limit spectral functions, and show the trivial extension to two-particle Green's functions. This advance therefore extends the scope and applicability of DMET in condensed-matter problems as a computationally tractable route to correlated spectral functions of extended systems and provides a competitive alternative to dynamical mean-field theory for dynamic quantities.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Theory and modeling of atmospheric turbulence, part 2

NASA Technical Reports Server (NTRS)

Chen, C. M.

1984-01-01

Two dimensional geostrophic turbulence driven by a random force is investigated. Based on the Liouville equation, which simulates the primitive hydrodynamical equations, a group-kinetic theory of turbulence is developed and the kinetic equation of the scaled singlet distribution is derived. The kinetic equation is transformed into an equation of spectral balance in the equilibrium and non-equilibrium states. Comparison is made between the propagators and the Green's functions in the case of the non-asymptotic quasi-linear equation to prove the equivalence of both kinds of approximations used to describe perturbed trajectories of plasma turbulence. The microdynamical state of fluid turbulence is described by a hydrodynamical system and transformed into a master equation analogous to the Vlasov equation for plasma turbulence. The spectral balance for the velocity fluctuations of individual components shows that the scaled pressure strain correlation and the cascade transfer are two transport functions that play the most important roles.

Influence of phonon-phonon coupling on superconducting state in honeycomb-type crystal lattice

NASA Astrophysics Data System (ADS)

Drzazga, E. A.; Szczȩśniak, R.; Domagalska, I. A.

2018-01-01

We have taken into account the superconducting state inducing in the crystal lattice of the honeycomb-type. In the framework of the Eliashberg theory, we have determined the thermodynamic properties of the system. The phonon spectral function, which is the input parameter in the Eliashberg equations, has been calculated by using the thermodynamic Green functions. We have considered the model of the coupled Einstein oscillators with frequency ω0 = 100 meV. We have shown that the increasing inter-phonon coupling constant (f) causes the rapid growth of the critical temperature ([TC]max = 36.2 K) just below the maximum value of f equal to 0.25ω0. Simultaneously, the order parameter and the thermodynamic critical field take the values increasingly distant from the predictions of the BCS theory, which results from the strong-coupling and the retardation effects.

Nonlinear mechanics of composite materials with periodic microstructure

NASA Technical Reports Server (NTRS)

Jordan, E. H.; Walker, K. P.

1991-01-01

This report summarizes the result of research done under NASA NAG3-882 Nonlinear Mechanics of Composites with Periodic Microstructure. The effort involved the development of non-finite element methods to calculate local stresses around fibers in composite materials. The theory was developed and some promising numerical results were obtained. It is expected that when this approach is fully developed, it will provide an important tool for calculating local stresses and averaged constitutive behavior in composites. NASA currently has a major contractual effort (NAS3-24691) to bring the approach developed under this grant to application readiness. The report has three sections. One, the general theory that appeared as a NASA TM, a second section that gives greater details about the theory connecting Greens functions and Fourier series approaches, and a final section shows numerical results.

Surface loading of a viscoelastic earth-I. General theory

NASA Astrophysics Data System (ADS)

Tromp, Jeroen; Mitrovica, Jerry X.

1999-06-01

We present a new normal-mode formalism for computing the response of an aspherical, self-gravitating, linear viscoelastic earth model to an arbitrary surface load. The formalism makes use of recent advances in the theory of the Earth's free oscillations, and is based upon an eigenfunction expansion methodology, rather than the tradi-tional Love-number approach to surface-loading problems. We introduce a surface-load representation theorem analogous to Betti's reciprocity relation in seismology. Taking advantage of this theorem and the biorthogonality of the viscoelastic modes, we determine the complete response to a surface load in the form of a Green's function. We also demonstrate that each viscoelastic mode has its own unique energy partitioning, which can be used to characterize it. In subsequent papers, we apply the theory to spherically symmetric and aspherical earth models.

The toxicity of plastic nanoparticles to green algae as influenced by surface modification, medium hardness and cellular adsorption.

PubMed

Nolte, Tom M; Hartmann, Nanna B; Kleijn, J Mieke; Garnæs, Jørgen; van de Meent, Dik; Jan Hendriks, A; Baun, Anders

2017-02-01

To investigate processes possibly underlying accumulation and ecological effects of plastic nano-particles we have characterized their interaction with the cell wall of green algae. More specifically, we have investigated the influence of particle surface functionality and water hardness (Ca 2+ concentration) on particle adsorption to algae cell walls. Polystyrene nanoparticles with different functional groups (non-functionalized, -COOH and -NH 2 ) as well as coated (starch and PEG) gold nanoparticles were applied in these studies. Depletion measurements and atomic force microscopy (AFM) showed that adsorption of neutral and positively charged plastic nanoparticles onto the cell wall of P. subcapitata was stronger than that of negatively charged plastic particles. Results indicated that binding affinity is a function of both inter-particle and particle-cell wall interactions which are in turn influenced by the medium hardness and particle concentration. Physicochemical modelling using DLVO theory was used to interpret the experimental data, using also values for interfacial surface free energies. Our study shows that material properties and medium conditions play a crucial role in the rate and state of nanoparticle bio-adsorption for green algae. The results show that the toxicity of nanoparticles can be better described and assessed by using appropriate dose metrics including material properties, complexation/agglomeration behavior and cellular attachment and adsorption. The applied methodology provides an efficient and feasible approach for evaluating potential accumulation and hazardous effects of nanoparticles to algae caused by particle interactions with the algae cell walls. Copyright © 2016 Elsevier B.V. All rights reserved.

Using game theory to analyze green stormwater infrastructure implementation policies

NASA Astrophysics Data System (ADS)

William, R. K.; Garg, J.; Stillwell, A. S.

2017-12-01

While green stormwater infrastructure is a useful approach in addressing multiple challenges facing the urban environment, little consensus exists on how to best incentivize its adoption by private landowners. Game theory, a field of study designed to model conflict and cooperation between two or more agents, is well-suited to address this policy question. We used a cooperative game theory framework to analyze the impacts of three different policy approaches frequently used to incentivize the uptake of green infrastructure by private landowners: municipal regulation, direct grants, and stormwater fees. The results indicate that municipal regulation leads to the greatest environmental benefits; however, the choice of "best" regulatory approach is dependent on a variety of different factors including political and financial considerations. Policy impacts are also highly dependent on agents' spatial positions within the stormwater network. This finding leads to important questions of social equity and environmental justice.

Limitations of the clump-correlation theories of shear-induced turbulence suppression

NASA Astrophysics Data System (ADS)

Zhang, Y. Z.; Mahajan, S. M.

2017-05-01

The clump theory, primarily constructed by Dupree [Phys. Fluids 15, 334 (1972)] based on the moment approach and then generalized to the correlation theory [Y. Z. Zhang and S. M. Mahajan, Phys. Fluids B 5, 2000 (1993)], has long served as a basis for constructing theories of turbulence suppression by shear flow. In order to reveal the "intrinsic approximation" invoked in the clump-correlation theory, we examine a model based on two dimensional magnetized drift waves. After a rigorous derivation of the exact response function—a key to average the Green function of the system—we show that the Dupree, Zhang-Mahajan approach is recovered as the lowest order approximation in a small dimensionless parameter ϒ which is a triple product of the correlation time, wave number, and fluctuating drift velocity. The clump-correlation theory, thus, constitutes the Gaussian and lowest order non-Markovian process for a homogeneous stationary turbulence. We also provide, especially for the tokamak community, a readily usable formula to evaluate the effectiveness of shear-flow suppression; this formula pertains regardless of the specific model of correlation time.

First-principles quantum transport method for disordered nanoelectronics: Disorder-averaged transmission, shot noise, and device-to-device variability

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Wang, Shizhuo; Xia, Ke; Ke, Youqi

2017-03-01

Because disorders are inevitable in realistic nanodevices, the capability to quantitatively simulate the disorder effects on electron transport is indispensable for quantum transport theory. Here, we report a unified and effective first-principles quantum transport method for analyzing effects of chemical or substitutional disorder on transport properties of nanoelectronics, including averaged transmission coefficient, shot noise, and disorder-induced device-to-device variability. All our theoretical formulations and numerical implementations are worked out within the framework of the tight-binding linear muffin tin orbital method. In this method, we carry out the electronic structure calculation with the density functional theory, treat the nonequilibrium statistics by the nonequilbrium Green's function method, and include the effects of multiple impurity scattering with the generalized nonequilibrium vertex correction (NVC) method in coherent potential approximation (CPA). The generalized NVC equations are solved from first principles to obtain various disorder-averaged two-Green's-function correlators. This method provides a unified way to obtain different disorder-averaged transport properties of disordered nanoelectronics from first principles. To test our implementation, we apply the method to investigate the shot noise in the disordered copper conductor, and find all our results for different disorder concentrations approach a universal Fano factor 1 /3 . As the second test, we calculate the device-to-device variability in the spin-dependent transport through the disordered Cu/Co interface and find the conductance fluctuation is very large in the minority spin channel and negligible in the majority spin channel. Our results agree well with experimental measurements and other theories. In both applications, we show the generalized nonequilibrium vertex corrections play a determinant role in electron transport simulation. Our results demonstrate the effectiveness of the first-principles generalized CPA-NVC for atomistic analysis of disordered nanoelectronics, extending the capability of quantum transport simulation.

Acoustics of Jet Surface Interaction - Scrubbing Noise

NASA Technical Reports Server (NTRS)

Khavaran, Abbas

2014-01-01

Concepts envisioned for the future of civil air transport consist of unconventional propulsion systems in the close proximity to the structure or embedded in the airframe. While such integrated systems are intended to shield noise from the community, they also introduce new sources of sound. Sound generation due to interaction of a jet flow past a nearby solid surface is investigated here using the generalized acoustic analogy theory. The analysis applies to the boundary layer noise generated at and near a wall, and excludes the scattered noise component that is produced at the leading or the trailing edge. While compressibility effects are relatively unimportant at very low Mach numbers, frictional heat generation and thermal gradient normal to the surface could play important roles in generation and propagation of sound in high speed jets of practical interest. A general expression is given for the spectral density of the far field sound as governed by the variable density Pridmore-Brown equation. The propagation Green's function is solved numerically for a high aspect-ratio rectangular jet starting with the boundary conditions on the surface and subject to specified mean velocity and temperature profiles between the surface and the observer. It is shown the magnitude of the Green's function decreases with increasing source frequency and/or jet temperature. The phase remains constant for a rigid surface, but varies with source location when subject to an impedance type boundary condition. The Green's function in the absence of the surface, and flight effects are also investigated

Acoustics of Jet Surface Interaction-Scrubbing Noise

NASA Technical Reports Server (NTRS)

Khavaran, Abbas

2014-01-01

Concepts envisioned for the future of civil air transport consist of unconventional propulsion systems in the close proximity of the structure or embedded in the airframe. While such integrated systems are intended to shield noise from community, they also introduce new sources of sound. Sound generation due to interaction of a jet flow past a nearby solid surface is investigated here using the generalized acoustic analogy theory. The analysis applies to the boundary layer noise generated at and near a wall, and excludes the scattered noise component that is produced at the leading or the trailing edge. While compressibility effects are relatively unimportant at very low Mach numbers, frictional heat generation and thermal gradient normal to the surface could play important roles in generation and propagation of sound in high speed jets of practical interest. A general expression is given for the spectral density of the far field sound as governed by the variable density Pridmore-Brown equation. The propagation Greens function is solved numerically for a high aspect-ratio rectangular jet starting with the boundary conditions on the surface and subject to specified mean velocity and temperature profiles between the surface and the observer. It is shown the magnitude of the Greens function decreases with increasing source frequency andor jet temperature. The phase remains constant for a rigid surface, but varies with source location when subject to an impedance type boundary condition. The Greens function in the absence of the surface, and flight effect are also investigated.

Correlations and the Ring-Kinetic Equation in Dense Sheared Granular Flows

NASA Astrophysics Data System (ADS)

Kumaran, V.

A formal way of deriving fluctuation-correlation relations in densesheared granular media, starting with the Enskog approximation for the collision integral in the Chapman-Enskog theory, is discussed. The correlation correction to the viscosity is obtained using the ring-kinetic equation, in terms of the correlations in the hydrodynamic modes of the linearised Enskog equation. It is shown that the Green-Kubo formula for the shear viscosity emerges from the two-body correlation function obtained from the ring-kinetic equation.

Rough Interface Effects on N-S Proximity-Contact Systems

NASA Astrophysics Data System (ADS)

Nagato, Yasushi; Nagai, Katsuhiko

2003-03-01

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

Self-consistent approximation beyond the CPA: Part II

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

Kaplan, T.; Gray, L.J.

1981-08-01

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

Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Baroni, Stefano

Modern simulation methods based on electronic-structure theory have long been deemed unfit to compute heat transport coefficients within the Green-Kubo formalism. This is so because the quantum-mechanical energy density from which the heat flux is derived is inherently ill defined, thus allegedly hampering the use of the Green-Kubo formula. While this objection would actually apply to classical systems as well, I will demonstrate that the thermal conductivity is indeed independent of the specific microscopic expression for the energy density and current from which it is derived. This fact results from a kind of gauge invariance stemming from energy conservation and extensivity, which I will illustrate numerically for a classical Lennard-Jones fluid. I will then introduce an expression for the adiabatic energy flux, derived within density-functional theory, that allows simulating atomic heat transport using equilibrium ab initio molecular dynamics. The resulting methodology is demonstrated by comparing results from ab-initio and classical molecular-dynamics simulations of a model liquid-Argon system, for which accurate inter-atomic potentials are derived by the force-matching method, and applied to compute the thermal conductivity of heavy water at ambient conditions. The problem of evaluating transport coefficients along with their accuracy from relatively short trajectories is finally addressed and discussed with a few representative examples. Partially funded by the European Union through the MaX Centre of Excellence (Grant No. 676598).

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

PubMed

Jones, Reese E; Mandadapu, Kranthi K

2012-04-21

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

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

NASA Astrophysics Data System (ADS)

Jones, Reese E.; Mandadapu, Kranthi K.

2012-04-01

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

CrasyDSE: A framework for solving Dyson–Schwinger equations☆

PubMed Central

Huber, Markus Q.; Mitter, Mario

2012-01-01

Dyson–Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson–Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang–Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang–Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun, a program for the derivation of Dyson–Schwinger equations.1 Program summary Program title: CrasyDSE Catalogue identifier: AEMY _v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMY_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 49030 No. of bytes in distributed program, including test data, etc.: 303958 Distribution format: tar.gz Programming language: Mathematica 8 and higher, C++. Computer: All on which Mathematica and C++ are available. Operating system: All on which Mathematica and C++ are available (Windows, Unix, Mac OS). Classification: 11.1, 11.4, 11.5, 11.6. Nature of problem: Solve (large) systems of Dyson–Schwinger equations numerically. Solution method: Create C++ functions in Mathematica to be used for the numeric code in C++. This code uses structures to handle large numbers of Green functions. Unusual features: Provides a tool to convert Mathematica expressions into C++ expressions including conversion of function names. Running time: Depending on the complexity of the investigated system solving the equations numerically can take seconds on a desktop PC to hours on a cluster. PMID:25540463

CrasyDSE: A framework for solving Dyson-Schwinger equations.

PubMed

Huber, Markus Q; Mitter, Mario

2012-11-01

Dyson-Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson-Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang-Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang-Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun , a program for the derivation of Dyson-Schwinger equations. Program title : CrasyDSE Catalogue identifier : AEMY _v1_0 Program summary URL : http://cpc.cs.qub.ac.uk/summaries/AEMY_v1_0.html Program obtainable from : CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions : Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc. : 49030 No. of bytes in distributed program, including test data, etc. : 303958 Distribution format : tar.gz Programming language : Mathematica 8 and higher, C++ . Computer : All on which Mathematica and C++ are available. Operating system : All on which Mathematica and C++ are available (Windows, Unix, Mac OS). Classification : 11.1, 11.4, 11.5, 11.6. Nature of problem : Solve (large) systems of Dyson-Schwinger equations numerically. Solution method : Create C++ functions in Mathematica to be used for the numeric code in C++ . This code uses structures to handle large numbers of Green functions. Unusual features : Provides a tool to convert Mathematica expressions into C++ expressions including conversion of function names. Running time : Depending on the complexity of the investigated system solving the equations numerically can take seconds on a desktop PC to hours on a cluster.

CrasyDSE: A framework for solving Dyson-Schwinger equations

NASA Astrophysics Data System (ADS)

Huber, Markus Q.; Mitter, Mario

2012-11-01

Dyson-Schwinger equations are important tools for non-perturbative analyses of quantum field theories. For example, they are very useful for investigations in quantum chromodynamics and related theories. However, sometimes progress is impeded by the complexity of the equations. Thus automating parts of the calculations will certainly be helpful in future investigations. In this article we present a framework for such an automation based on a C++ code that can deal with a large number of Green functions. Since also the creation of the expressions for the integrals of the Dyson-Schwinger equations needs to be automated, we defer this task to a Mathematica notebook. We illustrate the complete workflow with an example from Yang-Mills theory coupled to a fundamental scalar field that has been investigated recently. As a second example we calculate the propagators of pure Yang-Mills theory. Our code can serve as a basis for many further investigations where the equations are too complicated to tackle by hand. It also can easily be combined with DoFun, a program for the derivation of Dyson-Schwinger equations.

Spectral properties of four-time fermionic Green's functions

DOE PAGES

Shvaika, A. M.

2016-09-01

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

Spectral properties of four-time fermionic Green's functions

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

Shvaika, A. M.

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

PREFACE: Progress in Nonequilibrium Green's Functions V (PNGF V)

NASA Astrophysics Data System (ADS)

van Leeuwen, Robert; Tuovinen, Riku; Bonitz, Michael

2013-03-01

(The PDF contains: an obituary and in memoriam for David C. Langreth, a list of the conference participants, a complete list of the conference talks and posters and several photographs taken during the conference. ) The fifth interdisciplinary conference 'Progress in Nonequilibrium Green's Functions' (PNGF5) was held at the University of Jyväskylä, Finland, on 27--31 August 2012. The conference continued the successful tradition of its predecessors (Rostock 1999, Dresden 2002, Kiel 2005 and Glasgow 2009) to bring together different communities for an interdisciplinary exchange of recent results and theoretical concepts. The conference focused on recent developments, current challenges and future perspectives in nonequilibrium Green's functions theory in various fields of physics but included also other many-body methods. Roughly 20 invited talks were given by some of the top scientists in the field, accompanied by 10 contributed talks. (Slides of several presentations can be found online at www.jyu.fi/physics/pngf5.) Also a poster session was set up to enhance scientific discussions, building up new collaborations and enriching views and ideas. As at the previous meetings, the atmosphere was interactive and stimulating, benefitting both experienced scientists and young researchers and students. The present volume contains 14 articles based on works presented at this conference. The articles partly have review character so they should be of use for an interdisciplinary community working or interested in nonequilibrium Green's functions. All papers were refereed according to high scientific standards. The conference would not have been possible without financial support from the Federation of Finnish Learned Societies, Finnish Academy of Science and Letters and Nanoscience Center of the university of Jyväskylä which are greatly acknowledged. The local organizing committee is also grateful to the administration personnel, Marjut Hilska and Riitta-Liisa Kuittinen, for assistance. We further thank professor Antti-Pekka Jauho for invaluable help and advice during the organization of the conference. The editors of the present conference proceedings acknowledge the authors for their excellent papers and all the referees for participating in a thorough peer-reviewing of the manuscripts. Finally, it is our pleasure to announce that the sixth conference 'Progress in Nonequilibrium Green's Functions' (PNGF6) will be held in August 2015 at the University of Lund, Sweden. Riku Tuovinen and Robert van Leeuwen University of Jyväskylä Michael Bonitz University of Kiel February 2013

DFT investigation on the adsorption behavior of dimethyl and trimethyl amine molecules on borophene nanotube

NASA Astrophysics Data System (ADS)

Bhuvaneswari, R.; Chandiramouli, R.

2018-06-01

The electronic properties of borophene nanotube (BNT) are witnessed and the adsorption properties of dimethyl amine (DMA) and trimethyl amine (TMA) molecules on borophene nanotube are explored through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method. The device density of states spectrum interprets the change in peak maxima, thus indicating the electron transition between DMA, TMA molecules and BNT base material. I-V characteristics strengthen the adsorption property of DMA and TMA on BNT by pointing out the variation in the current. The present work assures that borophene nanotube (BNT) can be employed as DMA and TMA sensor.

Injection molding ceramics to high green densities

NASA Technical Reports Server (NTRS)

Mangels, J. A.; Williams, R. M.

1983-01-01

The injection molding behavior of a concentrated suspension of Si powder in wax was studied. It was found that the injection molding behavior was a function of the processing techniques used to generate the powder. Dry ball-milled powders had the best molding behavior, while air classified and impact-milled powders demonstrated poorer injection moldability. The relative viscosity of these molding batches was studied as a function of powder properties: distribution shape, surface area, packing density, and particle morphology. The experimental behavior, in all cases, followed existing theories. The relative viscosity of an injection molding composition composed of dry ball-milled powders could be expressed using Farris' relation.

Spin Seebeck effect and thermal colossal magnetoresistance in Christmas-tree silicene nanoribbons

NASA Astrophysics Data System (ADS)

Gao, Xiu-Jin; Zhao, Peng; Chen, Gang

2018-05-01

Based on the density functional theory and nonequilibrium Green's function method, we investigate the electronic structures and thermal spin transport properties of Christmas-tree silicene nanoribbons (CSiNRs). The results show that CSiNRs have ferromagnetic ground state with high Curie temperature far above the room temperature. Obvious spin Seebeck effect with spin-up and spin-down currents flowing in opposite directions by a temperature gradient can be observed in these systems. Furthermore, a thermal colossal magnetoresistance up to 109% can be realized by tuning the external magnetic field. The results show that CSiNRs hold great potential in designing spin caloritronic devices.

Bias-dependent oscillatory electron transport of monatomic sulfur chains

NASA Astrophysics Data System (ADS)

Yu, Jing-Xin; Cheng, Yan; Sanvito, Stefano; Chen, Xiang-Rong

2012-03-01

The bias-dependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and non-equilibrium Green's function method. At zero bias, in contrast to the typical odd-even oscillations observed in most metallic chains, we find that the conductance oscillates with a period of four atoms. However, as the bias voltage is increased the current displays a two-atom periodicity. This emerges gradually, first for the longer chains and then, at voltages larger than 0.7 V, for lengths. The oscillatory behaviors are analyzed by the density of states and the energy-dependent and bias-dependent transmission coefficients.

Electromagnetic response of C 12 : A first-principles calculation

DOE PAGES

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

2016-08-15

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

Brownian systems with spatially inhomogeneous activity

NASA Astrophysics Data System (ADS)

Sharma, A.; Brader, J. M.

2017-09-01

We generalize the Green-Kubo approach, previously applied to bulk systems of spherically symmetric active particles [J. Chem. Phys. 145, 161101 (2016), 10.1063/1.4966153], to include spatially inhomogeneous activity. The method is applied to predict the spatial dependence of the average orientation per particle and the density. The average orientation is given by an integral over the self part of the Van Hove function and a simple Gaussian approximation to this quantity yields an accurate analytical expression. Taking this analytical result as input to a dynamic density functional theory approximates the spatial dependence of the density in good agreement with simulation data. All theoretical predictions are validated using Brownian dynamics simulations.

Electronic transport properties in [n]cycloparaphenylenes molecular devices

NASA Astrophysics Data System (ADS)

Hu, Lizhi; Guo, Yandong; Yan, Xiaohong; Zeng, Hongli; Zhou, Jie

2017-07-01

The electronic transport of [n]cycloparaphenylenes ([n]CPPs) is investigated based on nonequilibrium Green's function formalism in combination with the density-functional theory. Negative differential resistance (NDR) phenomenon is observed. Further analysis shows that the reduction of the transmission peak induced by the bias changing near Fermi energy results in the NDR effect. Replacing the electrode (from carbon chain to Au electrode), doping with N atom and changing the size of the nanohoop (n = 5, 6, 8, 10) have also been studied and the NDR still exists, suggesting the NDR behavior is the intrinsic feature of such [n]CPPs systems, which would be quite useful in future nanoelectronic devices.

Highly efficient spin polarizer based on individual heterometallic cubane single-molecule magnets

NASA Astrophysics Data System (ADS)

Dong, Damin

2015-09-01

The spin-polarized transport across a single-molecule magnet [Mn3Zn(hmp)3O(N3)3(C3H5O2)3].2CHCl3 has been investigated using a density functional theory combined with Keldysh non-equilibrium Green's function formalism. It is shown that this single-molecule magnet has perfect spin filter behaviour. By adsorbing Ni3 cluster onto non-magnetic Au electrode, a large magnetoresistance exceeding 172% is found displaying molecular spin valve feature. Due to the tunneling via discrete quantum-mechanical states, the I-V curve has a stepwise character and negative differential resistance behaviour.

First-principles investigation on switching properties of spiropyran and merocyanine grafted graphyne nanotube device

NASA Astrophysics Data System (ADS)

Bhuvaneswari, R.; Nagarajan, V.; Chandiramouli, R.

2018-01-01

The density functional theory (DFT) method with non-equilibrium Green's function (NEGF) method is used to study the electronic properties of the graphyne nanotube device. The graphyne nanotube is used as a base material to graft photochromic spiropyran and merocyanine molecules. The current voltage characteristics clearly give the insights on the switching properties of spiropyran and merocyanine grafted graphyne device. The findings show that spiropyran grafted graphyne device as ON state and merocyanine grafted graphyne device as an OFF state device. Moreover, upon shining light of proper wavelength, the spiropyran/merocyanine grafted graphyne nanotube device can be used as a switch.

Dual number algebra method for Green's function derivatives in 3D magneto-electro-elasticity

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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

2006-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

A Fast Method of Deriving the Kirchhoff Formula for Moving Surfaces

NASA Technical Reports Server (NTRS)

Farassat, F.; Posey, Joe W.

2007-01-01

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

Q&A: Brian Greene on music and string theory

NASA Astrophysics Data System (ADS)

Hoffman, Jascha

2010-05-01

Brian Greene, author of best-selling books The Elegant Universe and The Fabric of the Cosmos, is a theoretical physicist at Columbia University, New York. As an orchestral work based on his 2008 children's book, Icarus at the Edge of Time, premieres next week, Greene discusses black holes and how music might portray the physics of warped space-time.

Photo-induced conductivity in 2, 6-diaminopyridine functionalized graphene oxide containing Eu2+ for optoelectronic applications

NASA Astrophysics Data System (ADS)

Mondal, Supriya; Gupta, Abhisek; Shaw, Bikash Kumar; Saha, Shyamal K.

2017-11-01

Although, graphene is a unique electronic material, its optical property especially photoluminescence behavior is very poor. Several techniques have been developed to invoke optical property in graphene. Among these, functionalization is the most powerful technique to introduce optical property in graphene. In the present work, graphene oxide is functionalized by Diaminopyridine to achieve bright blue-green emission and subsequently Eu2+ ions are attached to the nitrogen due to electrostatic interaction between Eu2+ and the loan pair electrons of pyridinic nitrogen to tune the photoluminescence peak more broaden (extended upto green) and intense. This enhancement of photoluminescence property has been used to achieve superior photocurrent. By inducing photons, the conductivity of the device structure ITO/PEDOT: PSS/RGO-Amino-Pyridine-Eu2+/Al is better changed than that of the dark condition. It is also investigated the concentration of Eu2+ and thickness dependent photocurrent to optimize the photocurrent. Time correlated Single Photon Counting (TCSPC) spectra, Density Functional Theory (DFT) and Band structure have been used to explain this enhancement in photoluminescence and photocurrent. The formation of layered type materials with Eu2+ attached to pyridine moiety has also been confirmed by FTIR, Raman spectroscopy, AFM, XPS, TEM, and FESEM.

A Geometrical Approach to Bell's Theorem

NASA Technical Reports Server (NTRS)

Rubincam, David Parry

2000-01-01

Bell's theorem can be proved through simple geometrical reasoning, without the need for the Psi function, probability distributions, or calculus. The proof is based on N. David Mermin's explication of the Einstein-Podolsky-Rosen-Bohm experiment, which involves Stern-Gerlach detectors which flash red or green lights when detecting spin-up or spin-down. The statistics of local hidden variable theories for this experiment can be arranged in colored strips from which simple inequalities can be deduced. These inequalities lead to a demonstration of Bell's theorem. Moreover, all local hidden variable theories can be graphed in such a way as to enclose their statistics in a pyramid, with the quantum-mechanical result lying a finite distance beneath the base of the pyramid.

Optimization Design of Minimum Total Resistance Hull Form Based on CFD Method

NASA Astrophysics Data System (ADS)

Zhang, Bao-ji; Zhang, Sheng-long; Zhang, Hui

2018-06-01

In order to reduce the resistance and improve the hydrodynamic performance of a ship, two hull form design methods are proposed based on the potential flow theory and viscous flow theory. The flow fields are meshed using body-fitted mesh and structured grids. The parameters of the hull modification function are the design variables. A three-dimensional modeling method is used to alter the geometry. The Non-Linear Programming (NLP) method is utilized to optimize a David Taylor Model Basin (DTMB) model 5415 ship under the constraints, including the displacement constraint. The optimization results show an effective reduction of the resistance. The two hull form design methods developed in this study can provide technical support and theoretical basis for designing green ships.

Theory and simulation of photogeneration and transport in Si-SiOx superlattice absorbers

PubMed Central

2011-01-01

Si-SiOx superlattices are among the candidates that have been proposed as high band gap absorber material in all-Si tandem solar cell devices. Owing to the large potential barriers for photoexited charge carriers, transport in these devices is restricted to quantum-confined superlattice states. As a consequence of the finite number of wells and large built-in fields, the electronic spectrum can deviate considerably from the minibands of a regular superlattice. In this article, a quantum-kinetic theory based on the non-equilibrium Green's function formalism for an effective mass Hamiltonian is used for investigating photogeneration and transport in such devices for arbitrary geometry and operating conditions. By including the coupling of electrons to both photons and phonons, the theory is able to provide a microscopic picture of indirect generation, carrier relaxation, and inter-well transport mechanisms beyond the ballistic regime. PMID:21711827

Variability in perceived satisfaction of reservoir management objectives

USGS Publications Warehouse

Owen, W.J.; Gates, T.K.; Flug, M.

1997-01-01

Fuzzy set theory provides a useful model to address imprecision in interpreting linguistically described objectives for reservoir management. Fuzzy membership functions can be used to represent degrees of objective satisfaction for different values of management variables. However, lack of background information, differing experiences and qualifications, and complex interactions of influencing factors can contribute to significant variability among membership functions derived from surveys of multiple experts. In the present study, probabilistic membership functions are used to model variability in experts' perceptions of satisfaction of objectives for hydropower generation, fish habitat, kayaking, rafting, and scenery preservation on the Green River through operations of Flaming Gorge Dam. Degree of variability in experts' perceptions differed among objectives but resulted in substantial uncertainty in estimation of optimal reservoir releases.

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

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

Canadian boreal forest greening and browning trends: an analysis of biogeographic patterns and the relative roles of disturbance versus climate drivers

NASA Astrophysics Data System (ADS)

Sulla-Menashe, Damien; Woodcock, Curtis E.; Friedl, Mark A.

2018-01-01

Recent studies have used satellite-derived normalized difference vegetation index (NDVI) time series to explore geographic patterns in boreal forest greening and browning. A number of these studies indicate that boreal forests are experiencing widespread browning, and have suggested that these patterns reflect decreases in forest productivity induced by climate change. Here we use NDVI time series from Landsat, which has much higher quality and spatial resolution than imagery used in most previous studies, to characterize biogeographic patterns in greening and browning across Canada’s boreal forest and to explore the drivers behind observed trends. Our results show that the majority of NDVI changes in Canada’s boreal forest reflect disturbance-recovery dynamics not climate change impacts, that greening and browning trends outside of disturbed forests are consistent with expected ecological responses to regional changes in climate, and that observed NDVI changes are geographically limited and relatively small in magnitude. By examining covariance between changes in NDVI and temperature and precipitation in locations not affected by disturbance, our results isolate and characterize the nature and magnitude of greening and browning directly associated with climate change. Consistent with biogeographic theory, greening and browning unrelated to disturbance tended to be located in ecotones near boundaries of the boreal forest bioclimatic envelope. We observed greening to be most prevalent in Eastern Canada, which is more humid, and browning to be most prevalent in Western Canada, where forests are more prone to moisture stress. We conclude that continued long-term climate change has the potential to significantly alter the character and function of Canada’s boreal forest, but recent changes have been modest and near-term impacts are likely to be focused in or near ecotones.

Research on the influence of institutional pressures on green innovation strategy

NASA Astrophysics Data System (ADS)

Zewen, Chen; xin, Li; Hongjun, Cao

2017-11-01

Based on the new Institutional theory and the sample of 116 enterprises, this paper explores the influencing factors of green innovation strategy from the perspective of forced pressure, normative pressure and imitation pressure. The results show that the mandatory regulation, the incentive regulation, the supply chain pressure, and the competitive pressure all have a significant and positive impact on the green innovation strategy. Therefore, the government should take steps to stimulate enterprises to choose the green innovation strategy.

Three-point Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2016-11-01

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

Polynomial functors and combinatorial Dyson-Schwinger equations

NASA Astrophysics Data System (ADS)

Kock, Joachim

2017-04-01

We present a general abstract framework for combinatorial Dyson-Schwinger equations, in which combinatorial identities are lifted to explicit bijections of sets, and more generally equivalences of groupoids. Key features of combinatorial Dyson-Schwinger equations are revealed to follow from general categorical constructions and universal properties. Rather than beginning with an equation inside a given Hopf algebra and referring to given Hochschild 1-cocycles, our starting point is an abstract fixpoint equation in groupoids, shown canonically to generate all the algebraic structures. Precisely, for any finitary polynomial endofunctor P defined over groupoids, the system of combinatorial Dyson-Schwinger equations X = 1 + P(X) has a universal solution, namely the groupoid of P-trees. The isoclasses of P-trees generate naturally a Connes-Kreimer-like bialgebra, in which the abstract Dyson-Schwinger equation can be internalised in terms of canonical B+-operators. The solution to this equation is a series (the Green function), which always enjoys a Faà di Bruno formula, and hence generates a sub-bialgebra isomorphic to the Faà di Bruno bialgebra. Varying P yields different bialgebras, and cartesian natural transformations between various P yield bialgebra homomorphisms and sub-bialgebras, corresponding for example to truncation of Dyson-Schwinger equations. Finally, all constructions can be pushed inside the classical Connes-Kreimer Hopf algebra of trees by the operation of taking core of P-trees. A byproduct of the theory is an interpretation of combinatorial Green functions as inductive data types in the sense of Martin-Löf type theory (expounded elsewhere).

Singapore's Aarden City Construction and Green Building Development

NASA Astrophysics Data System (ADS)

Xiong, Chenhui; Chen, Jian

2018-05-01

The government of Singapore has a high demand for city construction planning always adhere to the implementation of "garden city " theory. Singapore’s government has been following the "sustainable" of Singapore's requirement and fully embodies the "green building" and "environmental protection"concept. To set the ecological construction and protection of water resources as the total target, minimize damage to the environment of economic development, make Singapore a pioneer "green building". In recent years, the Chinese government is promoting green building but harvest little, in this case, for the development of "green building", China can draw lessons from Singapore's experience.

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

NASA Technical Reports Server (NTRS)

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

1975-01-01

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

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

NASA Technical Reports Server (NTRS)

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

1974-01-01

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

Nonequilibrium Green's functions theory for the alpha factor of quantum cascade lasers (Conference Presentation)

NASA Astrophysics Data System (ADS)

Pereira, Mauro F.; Winge, David O.; Wacker, Andreas; Jumpertz, Louise; Michel, Florian; Pawlus, Robert; Elsaesser, Wolfgang E.; Schires, Kevin; Carras, Mathieu; Grillot, Frédéric

2016-10-01

The linewidth of a conventional laser is due to fluctuations in the laser field due to spontaneous emission and described by the Schalow-Townes formula. In addition to that, in a semiconductor laser there is a contribution arising from fluctuations in the refractive index induced by carrier density fluctuations. The later are quantitatively described by the linewidth enhancement or alpha factor [C. H. Henry, IEEE J. Quantum Electron. 18 (2), 259 (1982), W. W. Chow, S. W. Koch and M. Sargent III, Semiconductor-Laser Physics, Springer-Verlag (1994), M.F. Pereira Jr et al, J. Opt. Soc. Am. B10, 765 (1993). In this paper we investigate the alpha factor of quantum cascade lasers under actual operating conditions using the Nonequilibrium Greens Functions approach [A. Wacker et a, IEEE Journal of Sel. Top. in Quantum Electron.,19 1200611, (2013), T. Schmielau and M.F. Pereira, Appl. Phys. Lett. 95 231111, (2009)]. The simulations are compared with recent results obtained with different optical feedback techniques [L. Jumpertz et al, AIP ADVANCES 6, 015212 (2016)].

An improved Green's function for ion beam transport

NASA Technical Reports Server (NTRS)

Tweed, J.; Wilson, J. W.; Tripathi, R. K.

2004-01-01

Ion beam transport theory allows testing of material transmission properties in the laboratory environment generated by particle accelerators. This is a necessary step in materials development and evaluation for space use. The approximations used in solving the Boltzmann transport equation for the space setting are often not sufficient for laboratory work and those issues are the main emphasis of the present work. In consequence, an analytic solution of the linear Boltzmann equation is pursued in the form of a Green's function allowing flexibility in application to a broad range of boundary value problems. It has been established that simple solutions can be found for high charge and energy (HZE) ions by ignoring nuclear energy downshifts and dispersion. Such solutions were found to be supported by experimental evidence with HZE ion beams when multiple scattering was added. Lacking from the prior solutions were range and energy straggling and energy downshift with dispersion associated with nuclear events. Recently, we have found global solutions including these effects providing a broader class of HZE ion solutions. c2004 COSPAR. Published by Elsevier Ltd. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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

2006-04-01

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

The dynamics of folding instability in a constrained Cosserat medium

NASA Astrophysics Data System (ADS)

Gourgiotis, Panos A.; Bigoni, Davide

2017-04-01

Different from Cauchy elastic materials, generalized continua, and in particular constrained Cosserat materials, can be designed to possess extreme (near a failure of ellipticity) orthotropy properties and in this way to model folding in a three-dimensional solid. Following this approach, folding, which is a narrow zone of highly localized bending, spontaneously emerges as a deformation pattern occurring in a strongly anisotropic solid. How this peculiar pattern interacts with wave propagation in the time-harmonic domain is revealed through the derivation of an antiplane, infinite-body Green's function, which opens the way to integral techniques for anisotropic constrained Cosserat continua. Viewed as a perturbing agent, the Green's function shows that folding, emerging near a steadily pulsating source in the limit of failure of ellipticity, is transformed into a disturbance with wavefronts parallel to the folding itself. The results of the presented study introduce the possibility of exploiting constrained Cosserat solids for propagating waves in materials displaying origami patterns of deformation. This article is part of the themed issue 'Patterning through instabilities in complex media: theory and applications.'

The Prediction of Scattered Broadband Shock-Associated Noise

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2015-01-01

A mathematical model is developed for the prediction of scattered broadband shock-associated noise. Model arguments are dependent on the vector Green's function of the linearized Euler equations, steady Reynolds-averaged Navier-Stokes solutions, and the two-point cross-correlation of the equivalent source. The equivalent source is dependent on steady Reynolds-averaged Navier-Stokes solutions of the jet flow, that capture the nozzle geometry and airframe surface. Contours of the time-averaged streamwise velocity component and turbulent kinetic energy are examined with varying airframe position relative to the nozzle exit. Propagation effects are incorporated by approximating the vector Green's function of the linearized Euler equations. This approximation involves the use of ray theory and an assumption that broadband shock-associated noise is relatively unaffected by the refraction of the jet shear layer. A non-dimensional parameter is proposed that quantifies the changes of the broadband shock-associated noise source with varying jet operating condition and airframe position. Scattered broadband shock-associated noise possesses a second set of broadband lobes that are due to the effect of scattering. Presented predictions demonstrate relatively good agreement compared to a wide variety of measurements.

Nonrelativistic Conformed Symmetry in 2 + 1 Dimensional Field Theory.

NASA Astrophysics Data System (ADS)

Bergman, Oren

This thesis is devoted to the study of conformal invariance and its breaking in non-relativistic field theories. It is a well known feature of relativistic field theory that theories which are conformally invariant at the classical level can acquire a conformal anomaly upon quantization and renormalization. The anomaly appears through the introduction of an arbitrary, but dimensionful, renormalization scale. One does not usually associate the concepts of renormalization and anomaly with nonrelativistic quantum mechanics, but there are a few examples where these concepts are useful. The most well known case is the two-dimensional delta -function potential. In two dimensions the delta-function scales like the kinetic term of the Hamiltonian, and therefore the problem is classically conformally invariant. Another example of classical conformal invariance is the famous Aharonov-Bohm (AB) problem. In that case each partial wave sees a 1/r^2 potential. We use the second quantized formulation of these problems, namely the nonrelativistic field theories, to compute Green's functions and derive the conformal anomaly. In the case of the AB problem we also solve an old puzzle, namely how to reproduce the result of Aharonov and Bohm in perturbation theory. The thesis is organized in the following manner. Chapter 1 is an introduction to nonrelativistic field theory, nonrelativistic conformal invariance, contact interactions and the AB problem. In Chapter 2 we discuss nonrelativistic scalar field theory, and how its quantization produces the anomaly. Chapter 3 is devoted to the AB problem, and the resolution of the perturbation puzzle. In Chapter 4 we generalize the discussion of Chapter 3 to particles carrying nonabelian charges. The structure of the nonabelian theory is much richer, and deserves a separate discussion. We also comment on the issues of forward scattering and single -valuedness of wavefunctions, which are important for Chapter 3 as well. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.).

Time-dependent observables in heavy ion collisions. Part II. In search of pressure isotropization in the φ 4 theory

NASA Astrophysics Data System (ADS)

Kovchegov, Yuri V.; Wu, Bin

2018-03-01

To understand the dynamics of thermalization in heavy ion collisions in the perturbative framework it is essential to first find corrections to the free-streaming classical gluon fields of the McLerran-Venugopalan model. The corrections that lead to deviations from free streaming (and that dominate at late proper time) would provide evidence for the onset of isotropization (and, possibly, thermalization) of the produced medium. To find such corrections we calculate the late-time two-point Green function and the energy-momentum tensor due to a single 2 → 2 scattering process involving two classical fields. To make the calculation tractable we employ the scalar φ 4 theory instead of QCD. We compare our exact diagrammatic results for these quantities to those in kinetic theory and find disagreement between the two. The disagreement is in the dependence on the proper time τ and, for the case of the two-point function, is also in the dependence on the space-time rapidity η: the exact diagrammatic calculation is, in fact, consistent with the free streaming scenario. Kinetic theory predicts a build-up of longitudinal pressure, which, however, is not observed in the exact calculation. We conclude that we find no evidence for the beginning of the transition from the free-streaming classical fields to the kinetic theory description of the produced matter after a single 2 → 2 rescattering.

A water bag theory of autoresonant Bernstein-Greene-Kruskal modes

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

Khain, P.; Friedland, L.

2007-08-15

The adiabatic water bag theory describing formation and passage through phase-space of driven, continuously phase-locked (autoresonant) coherent structures in plasmas [L. Friedland et al., Phys. Rev. Lett. 96, 225001 (2006)] and of the associated Bernstein-Greene-Kruskal (BGK) modes is developed. The phase-locking is achieved by using a chirped frequency ponderomotive drive, passing through kinetic Cerenkov-type resonances. The theory uses the adiabatic invariants (conserved actions of limiting trajectories) in the problem and, for a flat-top initial distribution of the electrons, reduces the calculation of the self-field of the driven BGK mode to solution of a few algebraic equations. The adiabatic multiwater bagmore » extension of the theory for applications to autoresonant BGK structures with more general initial distributions is suggested. The results of the theories are in very good agreement with numerical simulations.« less

Stochastic Gravity: Theory and Applications.

PubMed

Hu, Bei Lok; Verdaguer, Enric

2004-01-01

Whereas semiclassical gravity is based on the semiclassical Einstein equation with sources given by the expectation value of the stress-energy tensor of quantum fields, stochastic semiclassical gravity is based on the Einstein-Langevin equation, which has in addition sources due to the noise kernel. The noise kernel is the vacuum expectation value of the (operatorvalued) stress-energy bi-tensor which describes the fluctuations of quantum matter fields in curved spacetimes. In the first part, we describe the fundamentals of this new theory via two approaches: the axiomatic and the functional. The axiomatic approach is useful to see the structure of the theory from the framework of semiclassical gravity, showing the link from the mean value of the stress-energy tensor to their correlation functions. The functional approach uses the Feynman-Vernon influence functional and the Schwinger-Keldysh closed-time-path effective action methods which are convenient for computations. It also brings out the open systems concepts and the statistical and stochastic contents of the theory such as dissipation, fluctuations, noise, and decoherence. We then focus on the properties of the stress-energy bi-tensor. We obtain a general expression for the noise kernel of a quantum field defined at two distinct points in an arbitrary curved spacetime as products of covariant derivatives of the quantum field's Green function. In the second part, we describe three applications of stochastic gravity theory. First, we consider metric perturbations in a Minkowski spacetime. We offer an analytical solution of the Einstein-Langevin equation and compute the two-point correlation functions for the linearized Einstein tensor and for the metric perturbations. Second, we discuss structure formation from the stochastic gravity viewpoint, which can go beyond the standard treatment by incorporating the full quantum effect of the inflaton fluctuations. Third, we discuss the backreaction of Hawking radiation in the gravitational background of a quasi-static black hole (enclosed in a box). We derive a fluctuation-dissipation relation between the fluctuations in the radiation and the dissipative dynamics of metric fluctuations.

Metaheuristics-Assisted Combinatorial Screening of Eu2+-Doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N Compositional Space in Search of a Narrow-Band Green Emitting Phosphor and Density Functional Theory Calculations.

PubMed

Lee, Jin-Woong; Singh, Satendra Pal; Kim, Minseuk; Hong, Sung Un; Park, Woon Bae; Sohn, Kee-Sun

2017-08-21

A metaheuristics-based design would be of great help in relieving the enormous experimental burdens faced during the combinatorial screening of a huge, multidimensional search space, while providing the same effect as total enumeration. In order to tackle the high-throughput powder processing complications and to secure practical phosphors, metaheuristics, an elitism-reinforced nondominated sorting genetic algorithm (NSGA-II), was employed in this study. The NSGA-II iteration targeted two objective functions. The first was to search for a higher emission efficacy. The second was to search for narrow-band green color emissions. The NSGA-II iteration finally converged on BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphors in the Eu 2+ -doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N compositional search space. The BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphor, which was synthesized with no human intervention via the assistance of NSGA-II, was a clear single phase and gave an acceptable luminescence. The BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphor as well as all other phosphors that appeared during the NSGA-II iterations were examined in detail by employing powder X-ray diffraction-based Rietveld refinement, X-ray absorption near edge structure, density functional theory calculation, and time-resolved photoluminescence. The thermodynamic stability and the band structure plausibility were confirmed, and more importantly a novel approach to the energy transfer analysis was also introduced for BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphors.

Development of a multi-space constrained density functional theory approach and its application to graphene-based vertical transistors

NASA Astrophysics Data System (ADS)

Kim, Han Seul; Kim, Yong-Hoon

We have been developing a multi-space-constrained density functional theory approach for the first-principles calculations of nano-scale junctions subjected to non-equilibrium conditions and charge transport through them. In this presentation, we apply the method to vertically-stacked graphene/hexagonal boron nitride (hBN)/graphene Van der Waals heterostructures in the context of tunneling transistor applications. Bias-dependent changes in energy level alignment, wavefunction hybridization, and current are extracted. In particular, we compare quantum transport properties of single-layer (graphene) and infinite (graphite) electrode limits on the same ground, which is not possible within the traditional non-equilibrium Green function formalism. The effects of point defects within hBN on the current-voltage characteristics will be also discussed. Global Frontier Program (2013M3A6B1078881), Nano-Material Technology Development Programs (2016M3A7B4024133, 2016M3A7B4909944, and 2012M3A7B4049888), and Pioneer Program (2016M3C1A3906149) of the National Research Foundation.

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

DOE PAGES

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

2018-02-26

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

Differentiating self-projection from simulation during mentalizing: evidence from fMRI.

PubMed

Schurz, Matthias; Kogler, Christoph; Scherndl, Thomas; Kronbichler, Martin; Kühberger, Anton

2015-01-01

We asked participants to predict which of two colors a similar other (student) and a dissimilar other (retiree) likes better. We manipulated if color-pairs were two hues from the same color-category (e.g. green) or two conceptually different colors (e.g. green versus blue). In the former case, the mental state that has to be represented (i.e., the percept of two different hues of green) is predominantly non-conceptual or phenomenal in nature, which should promote mental simulation as a strategy for mentalizing. In the latter case, the mental state (i.e. the percept of green versus blue) can be captured in thought by concepts, which facilitates the use of theories for mentalizing. In line with the self-projection hypothesis, we found that cortical midline areas including vmPFC / orbitofrontal cortex and precuneus were preferentially activated for mentalizing about a similar other. However, activation was not affected by the nature of the color-difference, suggesting that self-projection subsumes simulation-like processes but is not limited to them. This indicates that self-projection is a universal strategy applied in different contexts--irrespective of the availability of theories for mentalizing. Along with midline activations linked to self-projection, we also observed activation in right lateral frontal and dorsal parietal areas showing a theory-like pattern. Taken together, this shows that mentalizing does not operate based on simulation or theory, but that both strategies are used concurrently to predict the choices of others.

Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

NASA Astrophysics Data System (ADS)

Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

2017-11-01

Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below those of B3LYP and M06 DFT functionals. This suggests that the NEGF-RDM method could be a viable alternative to NEGF-DFT for molecular junction calculations.

Green Synthesis of Ag-Cu Nanoalloys Using Opuntia ficus- indica

NASA Astrophysics Data System (ADS)

Rocha-Rocha, O.; Cortez-Valadez, M.; Hernández-Martínez, A. R.; Gámez-Corrales, R.; Alvarez, Ramón A. B.; Britto-Hurtado, R.; Delgado-Beleño, Y.; Martinez-Nuñez, C. E.; Pérez-Rodríguez, A.; Arizpe-Chávez, H.; Flores-Acosta, M.

2017-02-01

Bimetallic Ag/Cu nanoparticles have been obtained by green synthesis using Opuntia ficus- indica plant extract. Two synthesis methods were applied to obtain nanoparticles with core-shell and Janus morphologies by reversing the order of precursors. Transmission electronic microscopy revealed size of 10 nm and 20 nm for the core-shell and Janus nanoparticles, respectively. Other small particles with size of up to 2 nm were also observed. Absorption bands attributed to surface plasmon resonance were detected at 440 nm and 500 nm for the core-shell and Janus nanoparticles, respectively. Density functional theory predicted a breathing mode type (BMT) located at low wavenumber due to small, low-energy clusters of (AgCu) n with n = 2 to 9, showing a certain correlation with the experimental one (at 220 cm-1). The dependence of the BMT on the number of atoms constituting the cluster is also studied.

Ultrasound-assisted green bromination of N-cinnamoyl amino acid amides - Structural characterization and antimicrobial evaluation

NASA Astrophysics Data System (ADS)

Stoykova, Boyka; Chochkova, Maya; Ivanova, Galya; Markova, Nadezhda; Enchev, Venelin; Tsvetkova, Iva; Najdenski, Hristo; Štícha, Martin; Milkova, Tsenka

2017-05-01

N-phenylpropenoyl amino acid amides have been brominated using two alternative sonochemically activated green chemistry procedures. The first synthetic procedure has involved an ultrasound assisted bromination in an aqueous medium using ionic liquid as a catalyst of the reaction, whereas in the second one an in situ formation of Br2 via oxidation of HBr by H2O2 has been used. For comparison, the conventional bromination procedure was also used. The newly brominated compounds were characterized by appropriate analytical techniques. A detailed NMR spectroscopic analysis and quantum chemical calculations using Density Functional Theory (DFT) methods have been used to define the stereochemistry of the products. The results confirmed the physicochemical identity and similar yields of the products obtained by the three synthetic procedures employed, and reveal the co-existence of two diastereoisomeric forms of the newly synthesized products. The antibacterial and antifungal activities of the dibrominated amides were evaluated.

Examination of environmentally friendly "green" logistics behavior of managers in the pharmaceutical sector using the Theory of Planned Behavior.

PubMed

Arslan, Miray; Şar, Sevgi

2017-12-11

Logistics activities play a prominent role in enabling manufacturers, distribution channels, and pharmacies to work in harmony. Nowadays these activities have become increasingly striking in the pharmaceutical industry and seen as a development area for this sector. Additionally, green practices are beginning to be more attracting particularly in decreasing costs and increasing image of pharmaceutical companies. The main objective of this study was modeling green logistics (GL) behavior of the managers in the pharmaceutical sector in the theory of planned behavior (TPB) frame via structural equation modeling (SEM). A measurement tool was developed according to TPB. Exploratory factor analysis was conducted to determine subfactors of GL behavior. In the second step, confirmatory factor analysis (CFA) was conducted for confirming whether there is a relationship between the observed variables and their underlying latent constructs. Finally, structural equation model was conducted to specify the relationships between latent variables. In the proposed green logistics behavior (GLB) model, the positive effect of environmental attitude towards GL, perceived behavioral control related GL, and subjective norm about GL on intention towards GL were found statistically significant. Nevertheless, the effect of attitude towards costs of GL on intention towards GL was not found statistically significant. Intention towards GL has been found to have a positive statistically significant effect on the GL behavior. Based on the results of this study, it is possible to say that TPB is an appropriate theory for modeling green logistics behavior of managers. This model can be seen as a guide to the companies in the pharmaceutical sector to participate in green logistics. Copyright © 2017 Elsevier Inc. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Sat Gungor, Beyza; Culha Ozanguc, Kadiriye

2017-10-01

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

Anomalous I-V curve for mono-atomic carbon chains

NASA Astrophysics Data System (ADS)

Song, Bo; Sanvito, Stefano; Fang, Haiping

2010-10-01

The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green's functions method. The I-V curves for the chains composed of an even number of atoms and attached to gold electrodes through sulfur exhibit two plateaus where the current becomes bias independent. In contrast, when the number of carbon atoms in the chain is odd, the electric current simply increases monotonically with bias. This peculiar behavior is attributed to dimerization of the chains, directly resulting from their one-dimensional nature. The finding is expected to be helpful in designing molecular devices, such as carbon-chain-based transistors and sensors, for nanoscale and biological applications.

Strain-induced tunable negative differential resistance in triangle graphene spirals.

PubMed

Tan, Jie; Zhang, Xiaoming; Liu, Wenguan; He, Xiujie; Zhao, Mingwen

2018-05-18

Using non-equilibrium Green's function formalism combined with density functional theory calculations, we investigate the significant changes in electronic and transport properties of triangle graphene spirals (TGSs) in response to external strain. Tunable negative differential resistance (NDR) behavior is predicted. The NDR bias region, NDR width, and peak-to-valley ratio can be well tuned by external strain. Further analysis shows that these peculiar properties can be attributed to the dispersion widths of the p z orbitals. Moreover, the conductance of TGSs is very sensitive to the applied stress, which is promising for applications in nanosensor devices. Our findings reveal a novel approach to produce tunable electronic devices based on graphene spirals.

Negative Differential Conductance in Polyporphyrin Oligomers with Nonlinear Backbones.

PubMed

Kuang, Guowen; Chen, Shi Zhang; Yan, Linghao; Chen, Ke Qiu; Shang, Xuesong; Liu, Pei Nian; Lin, Nian

2018-01-17

We study negative differential conductance (NDC) effects in polyporphyrin oligomers with nonlinear backbones. Using a low-temperature scanning tunneling microscope, we selectively controlled the charge transport path in single oligomer wires. We observed robust NDC when charge passed through a T-shape junction, bistable NDC when charge passed through a 90° kink and no NDC when charge passed through a 120° kink. Aided by density functional theory with nonequilibrium Green's functions simulations, we attributed this backbone-dependent NDC to bias-modulated hybridization of the electrode states with the resonant transport molecular orbital. We argue this mechanism is generic in molecular systems, which opens a new route of designing molecular NDC devices.

Impact of incomplete metal coverage on the electrical properties of metal-CNT contacts: A large-scale ab initio study

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

Fediai, Artem, E-mail: artem.fediai@nano.tu-dresden.de; Ryndyk, Dmitry A.; Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden

2016-09-05

Using a dedicated combination of the non-equilibrium Green function formalism and large-scale density functional theory calculations, we investigated how incomplete metal coverage influences two of the most important electrical properties of carbon nanotube (CNT)-based transistors: contact resistance and its scaling with contact length, and maximum current. These quantities have been derived from parameter-free simulations of atomic systems that are as close as possible to experimental geometries. Physical mechanisms that govern these dependences have been identified for various metals, representing different CNT-metal interaction strengths from chemisorption to physisorption. Our results pave the way for an application-oriented design of CNT-metal contacts.

All-zigzag graphene nanoribbons for planar interconnect application

NASA Astrophysics Data System (ADS)

Chen, Po-An; Chiang, Meng-Hsueh; Hsu, Wei-Chou

2017-07-01

A feasible "lightning-shaped" zigzag graphene nanoribbon (ZGNR) structure for planar interconnects is proposed. Based on the density functional theory and non-equilibrium Green's function, the electron transport properties are evaluated. The lightning-shaped structure increases significantly the conductance of the graphene interconnect with an odd number of zigzag chains. This proposed technique can effectively utilize the linear I-V characteristic of asymmetric ZGNRs for interconnect application. Variability study accounting for width/length variation and the edge effect is also included. The transmission spectra, transmission eigenstates, and transmission pathways are analyzed to gain the physical insights. This lightning-shaped ZGNR enables all 2D material-based devices and circuits on flexible and transparent substrates.

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

PubMed

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

2012-03-01

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

Testing the scalar expectancy theory (SET) and the learning-to-time model (LeT) in a double bisection task.

PubMed

Machado, Armando; Pata, Paulo

2005-02-01

Two theories of timing, scalar expectancy theory (SET) and learning-to-time (LeT), make substantially different assumptions about what animals learn in temporal tasks. In a test of these assumptions, pigeons learned two temporal discriminations. On Type 1 trials, they learned to choose a red key after a 1-sec signal and a green key after a 4-sec signal; on Type 2 trials, they learned to choose a blue key after a 4-sec signal and a yellow key after either an 8-sec signal (Group 8) or a 16-sec signal (Group 16). Then, the birds were exposed to signals 1 sec, 4 sec, and 16 sec in length and given a choice between novel key combinations (red or green vs. blue or yellow). The choice between the green key and the blue key was of particular significance because both keys were associated with the same 4-sec signal. Whereas SET predicted no effect of the test signal duration on choice, LeT predicted that preference for green would increase monotonically with the length of the signal but would do so faster for Group 8 than for Group 16. The results were consistent with LeT, but not with SET.

Ratiometric sensing of fluoride and acetate anions based on a BODIPY-azaindole platform and its application to living cell imaging.

PubMed

Mahapatra, Ajit Kumar; Maji, Rajkishor; Maiti, Kalipada; Adhikari, Susanta Sekhar; Das Mukhopadhyay, Chitrangada; Mandal, Debasish

2014-01-07

A new BODIPY-azaindole based fluorescent sensor 1 was designed and synthesized as a new colorimetric and ratiometric fluorescent chemosensor for fluoride. The binding and sensing abilities of sensor 1 towards various anions were studied by absorption, emission and (1)H NMR titration spectroscopies. The spectral responses of 1 to fluoride in acetonitrile-water were studied: an approximately 69 nm red shift in absorption and ratiometric fluorescent response was observed. The striking light yellow to deep brown color change in ambient light and green to blue emission color change are thought to be due to the deprotonation of the indole moiety of the azaindole fluorophore. From the changes in the absorption, fluorescence, and (1)H NMR titration spectra, proton-transfer mechanisms were deduced. Density function theory and time-dependent density function theory calculations were conducted to rationalize the optical response of the sensor. Results were supported by confocal fluorescence imaging and MTT assay of live cells.

Stochastic, real-space, imaginary-time evaluation of third-order Feynman-Goldstone diagrams

NASA Astrophysics Data System (ADS)

Willow, Soohaeng Yoo; Hirata, So

2014-01-01

A new, alternative set of interpretation rules of Feynman-Goldstone diagrams for many-body perturbation theory is proposed, which translates diagrams into algebraic expressions suitable for direct Monte Carlo integrations. A vertex of a diagram is associated with a Coulomb interaction (rather than a two-electron integral) and an edge with the trace of a Green's function in real space and imaginary time. With these, 12 diagrams of third-order many-body perturbation (MP3) theory are converted into 20-dimensional integrals, which are then evaluated by a Monte Carlo method. It uses redundant walkers for convergence acceleration and a weight function for importance sampling in conjunction with the Metropolis algorithm. The resulting Monte Carlo MP3 method has low-rank polynomial size dependence of the operation cost, a negligible memory cost, and a naturally parallel computational kernel, while reproducing the correct correlation energies of small molecules within a few mEh after 106 Monte Carlo steps.

Sound waves and flexural mode dynamics in two-dimensional crystals

NASA Astrophysics Data System (ADS)

Michel, K. H.; Scuracchio, P.; Peeters, F. M.

2017-09-01

Starting from a Hamiltonian with anharmonic coupling between in-plane acoustic displacements and out-of-plane (flexural) modes, we derived coupled equations of motion for in-plane displacements correlations and flexural mode density fluctuations. Linear response theory and time-dependent thermal Green's functions techniques are applied in order to obtain different response functions. As external perturbations we allow for stresses and thermal heat sources. The displacement correlations are described by a Dyson equation where the flexural density distribution enters as an additional perturbation. The flexural density distribution satisfies a kinetic equation where the in-plane lattice displacements act as a perturbation. In the hydrodynamic limit this system of coupled equations is at the basis of a unified description of elastic and thermal phenomena, such as isothermal versus adiabatic sound motion and thermal conductivity versus second sound. The general theory is formulated in view of application to graphene, two-dimensional h-BN, and 2H-transition metal dichalcogenides and oxides.

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

PubMed

Li, Yan; Lu, Deyu; Galli, Giulia

2009-04-14

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

Asymptotic neutron scattering laws for anomalously diffusing quantum particles

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

Kneller, Gerald R.; Université d’Orléans, Chateau de la Source-Ave. du Parc Floral, 45067 Orléans; Synchrotron-SOLEIL, L’Orme de Merisiers, 91192 Gif-sur-Yvette

2016-07-28

The paper deals with a model-free approach to the analysis of quasielastic neutron scattering intensities from anomalously diffusing quantum particles. All quantities are inferred from the asymptotic form of their time-dependent mean square displacements which grow ∝t{sup α}, with 0 ≤ α < 2. Confined diffusion (α = 0) is here explicitly included. We discuss in particular the intermediate scattering function for long times and the Fourier spectrum of the velocity autocorrelation function for small frequencies. Quantum effects enter in both cases through the general symmetry properties of quantum time correlation functions. It is shown that the fractional diffusion constantmore » can be expressed by a Green-Kubo type relation involving the real part of the velocity autocorrelation function. The theory is exact in the diffusive regime and at moderate momentum transfers.« less

OPE of Green functions in the odd sector of QCD

NASA Astrophysics Data System (ADS)

Kadavý, T.; Kampf, K.; Novotný, J.

2017-03-01

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

Color adaptation induced from linguistic description of color

PubMed Central

Zheng, Liling; Huang, Ping; Zhong, Xiao; Li, Tianfeng; Mo, Lei

2017-01-01

Recent theories propose that language comprehension can influence perception at the low level of perceptual system. Here, we used an adaptation paradigm to test whether processing language caused color adaptation in the visual system. After prolonged exposure to a color linguistic context, which depicted red, green, or non-specific color scenes, participants immediately performed a color detection task, indicating whether they saw a green color square in the middle of a white screen or not. We found that participants were more likely to perceive the green color square after listening to discourses denoting red compared to discourses denoting green or conveying non-specific color information, revealing that language comprehension caused an adaptation aftereffect at the perceptual level. Therefore, semantic representation of color may have a common neural substrate with color perception. These results are in line with the simulation view of embodied language comprehension theory, which predicts that processing language reactivates the sensorimotor systems that are engaged during real experience. PMID:28358807

Color adaptation induced from linguistic description of color.

PubMed

Zheng, Liling; Huang, Ping; Zhong, Xiao; Li, Tianfeng; Mo, Lei

2017-01-01

Recent theories propose that language comprehension can influence perception at the low level of perceptual system. Here, we used an adaptation paradigm to test whether processing language caused color adaptation in the visual system. After prolonged exposure to a color linguistic context, which depicted red, green, or non-specific color scenes, participants immediately performed a color detection task, indicating whether they saw a green color square in the middle of a white screen or not. We found that participants were more likely to perceive the green color square after listening to discourses denoting red compared to discourses denoting green or conveying non-specific color information, revealing that language comprehension caused an adaptation aftereffect at the perceptual level. Therefore, semantic representation of color may have a common neural substrate with color perception. These results are in line with the simulation view of embodied language comprehension theory, which predicts that processing language reactivates the sensorimotor systems that are engaged during real experience.

Manifestly covariant classical correlation dynamics I. General theory

NASA Astrophysics Data System (ADS)

Lin, Shiru; Wang, Yanchao; Chen, Zhongfang

2018-06-01

By means of density functional theory (DFT) computations and particle-swarm optimization (PSO) structure searches, we herein predict five low-lying energy structures of two-dimensional (2D) aluminum monoxide (AlO) nanosheets. Their high cohesive energy, absence of imaginary phonon dispersion, and good thermal stability make them feasible targets for experimental realization. These monolayers exhibit diverse structural topologies, for instance, PmA- and Pmm-AlO possess buckled four- and six-membered AlO rings, whereas P62-, PmB-, and P6 m-AlO have pores of varied sizes. Interestingly, the most energetically preferred monolayers, PmA- and Pmm-AlO, feature wide band gaps (2.45 and 5.13 eV, respectively), which are promising for green and blue light-emitting devices (LEDs) and photodetectors.

Effects of molecular packing in organic crystals on singlet fission with ab initio many body perturbation theory

NASA Astrophysics Data System (ADS)

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

Multi-exciton generation processes, in which multiple charge carriers are generated from a single photon, are mechanisms of significant interest for achieving efficiencies beyond the Shockley-Queisser limit of conventional p-n junction solar cells. One well-studied multiexciton process is singlet fission, whereby a singlet decays into two spin-correlated triplet excitons. Here, we use a newly developed computational approach to calculate singlet-fission coupling terms and rates with an ab initio Green's function formalism based on many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation approach. We compare results for crystalline pentacene and TIPS-pentacene and explore the effect of molecular packing on the singlet fission mechanism. This work is supported by the Department of Energy.

Microscopic theory of longitudinal sound velocity in charge ordered manganites.

PubMed

Rout, G C; Panda, S

2009-10-14

A microscopic theory of longitudinal sound velocity in a manganite system is reported here. The manganite system is described by a model Hamiltonian consisting of charge density wave (CDW) interaction in the e(g) band, an exchange interaction between spins of the itinerant e(g) band electrons and the core t(2g) electrons, and the Heisenberg interaction of the core level spins. The magnetization and the CDW order parameters are considered within mean-field approximations. The phonon Green's function was calculated by Zubarev's technique and hence the longitudinal velocity of sound was finally calculated for the manganite system. The results show that the elastic spring involved in the velocity of sound exhibits strong stiffening in the CDW phase with a decrease in temperature as observed in experiments.

A simple molecular orbital treatment of current distributions in quantum transport through molecular junctions

NASA Astrophysics Data System (ADS)

Jhan, Sin-Mu; Jin, Bih-Yaw

2017-11-01

A simple molecular orbital treatment of local current distributions inside single molecular junctions is developed in this paper. Using the first-order perturbation theory and nonequilibrium Green's function techniques in the framework of Hückel theory, we show that the leading contributions to local current distributions are directly proportional to the off-diagonal elements of transition density matrices. Under the orbital approximation, the major contributions to local currents come from a few dominant molecular orbital pairs which are mixed by the interactions between the molecule and electrodes. A few simple molecular junctions consisting of single- and multi-ring conjugated systems are used to demonstrate that local current distributions inside molecular junctions can be decomposed by partial sums of a few leading contributing transition density matrices.

Pinching parameters for open (super) strings

NASA Astrophysics Data System (ADS)

Playle, Sam; Sciuto, Stefano

2018-02-01

We present an approach to the parametrization of (super) Schottky space obtained by sewing together three-punctured discs with strips. Different cubic ribbon graphs classify distinct sets of pinching parameters; we show how they are mapped onto each other. The parametrization is particularly well-suited to describing the region within (super) moduli space where open bosonic or Neveu-Schwarz string propagators become very long and thin, which dominates the IR behaviour of string theories. We show how worldsheet objects such as the Green's function converge to graph theoretic objects such as the Symanzik polynomials in the α ' → 0 limit, allowing us to see how string theory reproduces the sum over Feynman graphs. The (super) string measure takes on a simple and elegant form when expressed in terms of these parameters.

Substrate-induced reduction of graphene thermal conductivity

NASA Astrophysics Data System (ADS)

Koniakhin, S. V.; Utesov, O. I.; Terterov, I. N.; Nalitov, A. V.

2017-01-01

We develop a theory of heat conductivity in supported graphene, accounting for coherent phonon scattering on disorder induced by an amorphous substrate. We derive spectra for in-plane and out-of-plane phonons in the framework of Green's function approach. The energy parameters of the theory are obtained using molecular dynamics simulations for graphene on a SiO2 substrate. The heat conductivity is calculated by the Boltzmann transport equation. We find that the interaction with the substrate drastically reduces the phonon lifetime and completely suppresses the contribution of flexural (ZA) phonons to the heat conductivity. As a result, the total heat conductivity is reduced by several times, which matches with the tendency observed in the available experimental data. The considered effect is important for managing the thermal properties of graphene-based electronic devices.

Evolution equation of population genetics: Relation to the density-matrix theory of quasiparticles with general dispersion laws

NASA Astrophysics Data System (ADS)

Bezák, V.

2003-02-01

The Waxman-Peck theory of population genetics is discussed in regard of soil bacteria. Each bacterium is understood as a carrier of a phenotypic parameter p. The central objective is the calculation of the probability density with respect to p, Φ(p,t;p0), of the carriers living at time t>0, provided that initially at t0=0, all bacteria carried the phenotypic parameter p0=0. The theory involves two small parameters: the mutation probability μ and a parameter γ involved in a function w(p) defining the fitness of the bacteria to survive the generation time τ and give birth to an offspring. The mutation from a state p to a state q is defined by a Gaussian with a dispersion σ2m. The author focuses our attention on a function φ(p,t) which determines uniquely the function Φ(p,t;p0) and satisfies a linear equation (Waxman’s equation). The Green function of this equation is mathematically identical with the one-particle Bloch density matrix, where μ characterizes the order of magnitude of the potential energy. (In the x representation, the potential energy is proportional to the inverted Gaussian with the dispersion σ2m). The author solves Waxman’s equation in the standard style of a perturbation theory and discusses how the solution depends on the choice of the fitness function w(p). In a sense, the function c(p)=1-w(p)/w(0) is analogous to the dispersion function E(p) of fictitious quasiparticles. In contrast to Waxman’s approximation, where c(p) was taken as a quadratic function, c(p)≈γp2, the author exemplifies the problem with another function, c(p)=γ[1-exp(-ap2)], where γ is small but a may be large. The author shows that the use of this function in the theory of the population genetics is the same as the use of a nonparabolic dispersion law E=E(p) in the density-matrix theory. With a general function c(p), the distribution function Φ(p,t;0) is composed of a δ-function component, N(t)δ(p), and a blurred component. When discussing the limiting transition for t→∞, the author shows that his function c(p) implies that N(t)→N(∞)≠0 in contrast with the asymptotics N(t)→0 resulting from the use of Waxman’s function c(p)˜p2.

Extension of the KLI approximation toward the exact optimized effective potential.

PubMed

Iafrate, G J; Krieger, J B

2013-03-07

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

Extension of the KLI approximation toward the exact optimized effective potential

NASA Astrophysics Data System (ADS)

Iafrate, G. J.; Krieger, J. B.

2013-03-01

The integral equation for the optimized effective potential (OEP) is utilized in a compact form from which an accurate OEP solution for the spin-unrestricted exchange-correlation potential, Vxcσ, is obtained for any assumed orbital-dependent exchange-correlation energy functional. The method extends beyond the Krieger-Li-Iafrate (KLI) approximation toward the exact OEP result. The compact nature of the OEP equation arises by replacing the integrals involving the Green's function terms in the traditional OEP equation by an equivalent first-order perturbation theory wavefunction often referred to as the "orbital shift" function. Significant progress is then obtained by solving the equation for the first order perturbation theory wavefunction by use of Dalgarno functions which are determined from well known methods of partial differential equations. The use of Dalgarno functions circumvents the need to explicitly address the Green's functions and the associated problems with "sum over states" numerics; as well, the Dalgarno functions provide ease in dealing with inherent singularities arising from the origin and the zeros of the occupied orbital wavefunctions. The Dalgarno approach for finding a solution to the OEP equation is described herein, and a detailed illustrative example is presented for the special case of a spherically symmetric exchange-correlation potential. For the case of spherical symmetry, the relevant Dalgarno function is derived by direct integration of the appropriate radial equation while utilizing a user friendly method which explicitly treats the singular behavior at the origin and at the nodal singularities arising from the zeros of the occupied states. The derived Dalgarno function is shown to be an explicit integral functional of the exact OEP Vxcσ, thus allowing for the reduction of the OEP equation to a self-consistent integral equation for the exact exchange-correlation potential; the exact solution to this integral equation can be determined by iteration with the natural zeroth order correction given by the KLI exchange-correlation potential. Explicit analytic results are provided to illustrate the first order iterative correction beyond the KLI approximation. The derived correction term to the KLI potential explicitly involves spatially weighted products of occupied orbital densities in any assumed orbital-dependent exchange-correlation energy functional; as well, the correction term is obtained with no adjustable parameters. Moreover, if the equation for the exact optimized effective potential is further iterated, one can obtain the OEP as accurately as desired.

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

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

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

1983-12-26

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

Theory of Valence Transition

NASA Astrophysics Data System (ADS)

Misawa, S.; Takano, F.

1981-01-01

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

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

PubMed Central

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

2012-01-01

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

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

PubMed

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

2016-01-01

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

Application of a two-stream radiative transfer model for leaf lignin and cellulose concentrations from spectral reflectance measurements, part 2

NASA Technical Reports Server (NTRS)

Conel, James E.; Vandenbosch, Jeannette; Grove, Cindy I.

1993-01-01

We used the Kubelka-Munk theory of diffuse spectral reflectance in layers to analyze influences of multiple chemical components in leaves. As opposed to empirical approaches to estimation of plant chemistry, the full spectral resolution of laboratory reflectance data was retained in an attempt to estimate lignin or other constituent concentrations from spectral band positions. A leaf water reflectance spectrum was derived from theoretical mixing rules, reflectance observations, and calculations from theory of intrinsic k- and s-functions. Residual reflectance bands were then isolated from spectra of fresh green leaves. These proved hard to interpret for composition in terms of simple two component mixtures such as lignin and cellulose. We next investigated spectral and dilution influences of other possible components (starch, protein). These components, among others, added to cellulose in hypothetical mixtures, produce band displacements similar to lignin, but will disguise by dilution the actual abundance of lignin present in a multicomponent system. This renders interpretation of band positions problematical. Knowledge of end-members and their spectra, and a more elaborate mixture analysis procedure may be called for. Good observational atmospheric and instrumental conditions and knowledge thereof are required for retrieval of expected subtle reflectance variations present in spectra of green vegetation.

Electro-magneto interaction in fractional Green-Naghdi thermoelastic solid with a cylindrical cavity

NASA Astrophysics Data System (ADS)

Ezzat, M. A.; El-Bary, A. A.

2018-01-01

A unified mathematical model of Green-Naghdi's thermoelasticty theories (GN), based on fractional time-derivative of heat transfer is constructed. The model is applied to solve a one-dimensional problem of a perfect conducting unbounded body with a cylindrical cavity subjected to sinusoidal pulse heating in the presence of an axial uniform magnetic field. Laplace transform techniques are used to get the general analytical solutions in Laplace domain, and the inverse Laplace transforms based on Fourier expansion techniques are numerically implemented to obtain the numerical solutions in time domain. Comparisons are made with the results predicted by the two theories. The effects of the fractional derivative parameter on thermoelastic fields for different theories are discussed.

A consumption value-gap analysis for sustainable consumption.

PubMed

Biswas, Aindrila

2017-03-01

Recent studies on consumption behavior have depicted environmental apprehension resulting from across wide consumer segments. However, this has not been widely reflected upon the growth in the market shares for green or environment-friendly products mostly because gaps exist between consumers' expectations and perceptions for those products. Previous studies have highlighted the impact of perceived value on potential demand, consumer satisfaction and behavioral intentions. The necessity to understand the effects of gaps in expected and perceived values on consumers' behavioral intention and potential demand for green products cannot be undermined as it shapes the consumers' inclination to repeated purchase and consumption and thus foster potential market demand. Pertaining to this reason, the study aims to adopt a consumption value-gap model based on the theory of consumption values to assess their impact on sustainable consumption behavior and market demand of green products. Consumption value refers to the level of fulfillment of consumer needs by assessment of net utility derived after effective comparison between the benefits (financial or emotional) and the gives (money, time, or energy). The larger the gaps the higher will be the adversarial impact on behavioral intentions. A structural equation modeling was applied to assess data collected through questionnaire survey. The results indicate that functional value-gap and environmental value-gap has the most adversarial impact on sustainable consumption behavior and market demand for green products.

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

NASA Astrophysics Data System (ADS)

Jia, Shouqing; La, Dongsheng; Ma, Xuelian

2018-04-01

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

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

NASA Astrophysics Data System (ADS)

Mangopa Malik, Andy Anton

2017-12-01

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

Elementary Introduction to the Green Management of the Construction in Whole Process

NASA Astrophysics Data System (ADS)

Na), Wu Y. N.(Yun; Yu), Yan H. Y.(Hong; Jun), Huang Z. J.(Zhi

Construction industries consume more energy resources than necessary. it is essential to establish a management system with all pollution problems resolved to construct green buildings. By applying the theory of whole life cycle, this paper divides the whole process of construction into four sub-phases, which will also be subdivided into more concrete working procedures. Based on this, a systematic framework is promoted for the green management of the construction, especially and creatively, considering the green aims as important as the traditional three aims-"quality aim, schedule aim and cost aim". This framework, adhering to the integration idea-"customers first, whole optimal", regards the green control and workflow as an organic whole in order to build green, sustainable and healthy architecture, and then provide a perfect guide and reference to the green management.

Evolutionary Game Model Study of Construction Green Supply Chain Management under the Government Intervention

NASA Astrophysics Data System (ADS)

Xing, Yuanzhi; Deng, Xiaoyi

2017-11-01

The paper first has defined the concepts of green supply chain management and evolution game theory, and pointed out the characteristics of green supply chain management in construction. The main participants and key links of the construction green supply chain management are determined by constructing the organization framework. This paper established the evolutionary game model between construction enterprises and recycling enterprises for the green supply chain closed-loop structure. The waste recycling evolutionary stability equilibrium solution is obtained to explore the principle and effective scope of government policy intervention. This paper put forward the relevant countermeasures to the green supply chain management in construction recycling stage from the government point of view. The conclusion has reference value and guidance to the final product construction enterprises, recycling enterprises and the government during green supply chain.

A new numerical algorithm for the analytic continuation of Green`s functions

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

Natoli, V.D.; Cohen, M.H.; Fornberg, B.

1996-06-01

The need to calculate the spectral properties of a Hermitian operation H frequently arises in the technical sciences. A common approach to its solution involves the construction of the Green`s function operator G(z) = [z - H]{sup -1} in the complex z plane. For example, the energy spectrum and other physical properties of condensed matter systems can often be elegantly and naturally expressed in terms of the Kohn-Sham Green`s functions. However, the nonanalyticity of resolvents on the real axis makes them difficult to compute and manipulate. The Herglotz property of a Green`s function allows one to calculate it along anmore » arc with a small but finite imaginary part, i.e., G(x + iy), and then to continue it to the real axis to determine quantities of physical interest. In the past, finite-difference techniques have been used for this continuation. We present here a fundamentally new algorithm based on the fast Fourier transform which is both simpler and more effective. 14 refs., 9 figs.« less

Physics in Screening Environments

NASA Astrophysics Data System (ADS)

Certik, Ondrej

In the current study, we investigated atoms in screening environments like plasmas. It is common practice to extract physical data, such as temperature and electron densities, from plasma experiments. We present results that address inherent computational difficulties that arise when the screening approach is extended to include the interaction between the atomic electrons. We show that there may arise an ambiguity in the interpretation of physical properties, such as temperature and charge density, from experimental data due to the opposing effects of electron-nucleus screening and electron-electron screening. The focus of the work, however, is on the resolution of inherent computational challenges that appear in the computation of two-particle matrix elements. Those enter already at the Hartree-Fock level. Furthermore, as examples of post Hartree-Fock calculations, we show second-order Green's function results and many body perturbation theory results of second order. A self-contained derivation of all necessary equations has been included. The accuracy of the implementation of the method is established by comparing standard unscreened results for various atoms and molecules against literature for Hartree-Fock as well as Green's function and many body perturbation theory. The main results of the thesis are presented in the chapter called Screened Results, where the behavior of several atomic systems depending on electron-electron and electron-nucleus Debye screening was studied. The computer code that we have developed has been made available for anybody to use. Finally, we present and discuss results obtained for screened interactions. We also examine thoroughly the computational details of the calculations and particular implementations of the method.

Algebraic diagrammatic construction formalism with three-body interactions

NASA Astrophysics Data System (ADS)

Raimondi, Francesco; Barbieri, Carlo

2018-05-01

Background: Self-consistent Green's function theory has recently been extended to the basic formalism needed to account for three-body interactions [Carbone, Cipollone, Barbieri, Rios, and Polls, Phys. Rev. C 88, 054326 (2013), 10.1103/PhysRevC.88.054326]. The contribution of three-nucleon forces has so far been included in ab initio calculations on nuclear matter and finite nuclei only as averaged two-nucleon forces. Purpose: We derive the working equations for all possible two- and three-nucleon terms that enter the expansion of the self-energy up to the third order, thus including the interaction-irreducible (i.e., not averaged) diagrams with three-nucleon forces that have been previously neglected. Methods: We employ the algebraic diagrammatic construction up to the third order as an organization scheme for generating a nonperturbative self-energy, in which ring (particle-hole) and ladder (particle-particle) diagrams are resummed to all orders. Results: We derive expressions of the static and dynamic self-energy up to the third order, by taking into account the set of diagrams required when either the skeleton or nonskeleton expansions of the single-particle propagator are assumed. A hierarchy of importance among different diagrams is revealed, and a particular emphasis is given to a third-order diagram [see Fig. 2(c)] that is expected to play a significant role among those featuring an interaction-irreducible three-nucleon force. Conclusion: A consistent formalism to resum at infinite order correlations induced by three-nucleon forces in the self-consistent Green's function theory is now available and ready to be implemented in the many-body solvers.

Current conserving theory at the operator level

NASA Astrophysics Data System (ADS)

Yuan, Jiangtao; Wang, Yin; Wang, Jian

The basic assumption of quantum transport in mesoscopic systems is that the total charge inside the scattering region is zero. This means that the potential deep inside reservoirs is effectively screened and therefore the electric field at interface of scattering region is zero. Thus the current conservation condition can be satisfied automatically which is an important condition in mesoscopic transport. So far the current conserving ac theory is well developed by considering the displacement current which is due to Coulomb interaction if we just focus on the average current. However, the frequency dependent shot noise does not satisfy the conservation condition since we do not consider the current conservation at the operator level. In this work, we formulate a generalized current conserving theory at the operator level using non-equilibrium Green's function theory which could be applied to both average current and frequency dependent shot noise. A displacement operator is derived for the first time so that the frequency dependent correlation of displacement currents could be investigated. Moreover, the equilibrium shot noise is investigated and a generalized fluctuation-dissipation relationship is presented.

Shear viscosity of the quark-gluon plasma in a kinetic theory approach

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

Puglisi, A.; Plumari, S.; Scardina, F.

2014-05-09

One of the main results of heavy ions collision (HIC) at relativistic energy experiments is the very small shear viscosity to entropy density ratio of the Quark-Gluon Plasma, close to the conjectured lower bound η/s=1/4π for systems in the infinite coupling limit. Transport coefficients like shear viscosity are responsible of non-equilibrium properties of a system: Green-Kubo relations give us an exact expression to compute these coefficients. We compute shear viscosity numerically using Green-Kubo relation in the framework of Kinetic Theory solving the relativistic transport Boltzmann equation in a finite box with periodic boundary conditions. We investigate a system of particlesmore » interacting via anisotropic and energy dependent cross-section in the range of temperature of interest for HIC. Green-Kubo results are in agreement with Chapman-Enskog approximation while Relaxation Time approximation can underestimates the viscosity of a factor 2. The correct analytic formula for shear viscosity can be used to develop a transport theory with a fixed η/s and have a comparison with physical observables like elliptic flow.« less

[Development of a High Power Green Laser Therapeutic Equipment for Hyperplasia of Prostate].

PubMed

Liang, Jie; Kang, Hongxiang; Shen, Benjian; Zhao, Lusheng; Wu, Xinshe; Chen, Peng; Chang, Aihong; Guo Hua; Guo, Jiayu

2015-09-01

The basic theory of high power green laser equipment for prostate hyperplasia therapy and the components of the system developed are introduced. Considering the requirements of the clinical therapy, the working process of the high power green laser apparatus are designed and the laser with stable output at 120 W is achieved. The controlling hardware and application software are developed, and the safety step is designed. The high power green laser apparatus manufactured with characteristics of stable output, multifunctional and friendly interface provides a choices of prostate hyperplasia therapy for using nationalization instrument.

Power-law tails and non-Markovian dynamics in open quantum systems: An exact solution from Keldysh field theory

NASA Astrophysics Data System (ADS)

Chakraborty, Ahana; Sensarma, Rajdeep

2018-03-01

The Born-Markov approximation is widely used to study the dynamics of open quantum systems coupled to external baths. Using Keldysh formalism, we show that the dynamics of a system of bosons (fermions) linearly coupled to a noninteracting bosonic (fermionic) bath falls outside this paradigm if the bath spectral function has nonanalyticities as a function of frequency. In this case, we show that the dissipative and noise kernels governing the dynamics have distinct power-law tails. The Green's functions show a short-time "quasi"-Markovian exponential decay before crossing over to a power-law tail governed by the nonanalyticity of the spectral function. We study a system of bosons (fermions) hopping on a one-dimensional lattice, where each site is coupled linearly to an independent bath of noninteracting bosons (fermions). We obtain exact expressions for the Green's functions of this system, which show power-law decay ˜|t - t'|-3 /2 . We use these to calculate the density and current profile, as well as unequal-time current-current correlators. While the density and current profiles show interesting quantitative deviations from Markovian results, the current-current correlators show qualitatively distinct long-time power-law tails |t - t'|-3 characteristic of non-Markovian dynamics. We show that the power-law decays survive in the presence of interparticle interaction in the system, but the crossover time scale is shifted to larger values with increasing interaction strength.

Statistical Mechanics and Applications in Condensed Matter

NASA Astrophysics Data System (ADS)

Di Castro, Carlo; Raimondi, Roberto

2015-08-01

Preface; 1. Thermodynamics: a brief overview; 2. Kinetics; 3. From Boltzmann to Gibbs; 4. More ensembles; 5. The thermodynamic limit and its thermodynamic stability; 6. Density matrix and quantum statistical mechanics; 7. The quantum gases; 8. Mean-field theories and critical phenomena; 9. Second quantization and Hartree-Fock approximation; 10. Linear response and fluctuation-dissipation theorem in quantum systems: equilibrium and small deviations; 11. Brownian motion and transport in disordered systems; 12. Fermi liquids; 13. The Landau theory of the second order phase transitions; 14. The Landau-Wilson model for critical phenomena; 15. Superfluidity and superconductivity; 16. The scaling theory; 17. The renormalization group approach; 18. Thermal Green functions; 19. The microscopic foundations of Fermi liquids; 20. The Luttinger liquid; 21. Quantum interference effects in disordered electron systems; Appendix A. The central limit theorem; Appendix B. Some useful properties of the Euler Gamma function; Appendix C. Proof of the second theorem of Yang and Lee; Appendix D. The most probable distribution for the quantum gases; Appendix E. Fermi-Dirac and Bose-Einstein integrals; Appendix F. The Fermi gas in a uniform magnetic field: Landau diamagnetism; Appendix G. Ising and gas-lattice models; Appendix H. Sum over discrete Matsubara frequencies; Appendix I. Hydrodynamics of the two-fluid model of superfluidity; Appendix J. The Cooper problem in the theory of superconductivity; Appendix K. Superconductive fluctuations phenomena; Appendix L. Diagrammatic aspects of the exact solution of the Tomonaga Luttinger model; Appendix M. Details on the theory of the disordered Fermi liquid; References; Author index; Index.

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

PubMed

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

2017-05-01

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

Ionization of pyridine: Interplay of orbital relaxation and electron correlation.

PubMed

Trofimov, A B; Holland, D M P; Powis, I; Menzies, R C; Potts, A W; Karlsson, L; Gromov, E V; Badsyuk, I L; Schirmer, J

2017-06-28

The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, 2 A 2 (1a 2 -1 ), 2 A 1 (7a 1 -1 ), 2 B 1 (2b 1 -1 ), and 2 B 2 (5b 2 -1 ), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a 1 orbital, which formally represents the nonbonding σ-type nitrogen lone-pair (nσ) orbital. The theoretical work establishes the important roles of the π-system (π-π* excitations) in the screening of the nσ-hole and of the relaxation of the molecular orbitals in the formation of the 7a 1 (nσ) -1 state. Equilibrium geometric parameters were computed using the MP2 (second-order Møller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained with the continuum multiple scattering approach.

Green tea (Camellia sinensis) catechins and vascular function.

PubMed

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

2009-12-01

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

Computational tests of quantum chemical models for excited and ionized states of molecules with phosphorus and sulfur atoms.

PubMed

Hahn, David K; RaghuVeer, Krishans; Ortiz, J V

2014-05-15

Time-dependent density functional theory (TD-DFT) and electron propagator theory (EPT) are used to calculate the electronic transition energies and ionization energies, respectively, of species containing phosphorus or sulfur. The accuracy of TD-DFT and EPT, in conjunction with various basis sets, is assessed with data from gas-phase spectroscopy. TD-DFT is tested using 11 prominent exchange-correlation functionals on a set of 37 vertical and 19 adiabatic transitions. For vertical transitions, TD-CAM-B3LYP calculations performed with the MG3S basis set are lowest in overall error, having a mean absolute deviation from experiment of 0.22 eV, or 0.23 eV over valence transitions and 0.21 eV over Rydberg transitions. Using a larger basis set, aug-pc3, improves accuracy over the valence transitions via hybrid functionals, but improved accuracy over the Rydberg transitions is only obtained via the BMK functional. For adiabatic transitions, all hybrid functionals paired with the MG3S basis set perform well, and B98 is best, with a mean absolute deviation from experiment of 0.09 eV. The testing of EPT used the Outer Valence Green's Function (OVGF) approximation and the Partial Third Order (P3) approximation on 37 vertical first ionization energies. It is found that OVGF outperforms P3 when basis sets of at least triple-ζ quality in the polarization functions are used. The largest basis set used in this study, aug-pc3, obtained the best mean absolute error from both methods -0.08 eV for OVGF and 0.18 eV for P3. The OVGF/6-31+G(2df,p) level of theory is particularly cost-effective, yielding a mean absolute error of 0.11 eV.

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

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

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

2006-05-15

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

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

NASA Astrophysics Data System (ADS)

Rogers, David M.; Beck, Thomas L.; Rempe, Susan B.

2011-10-01

Using the problem of ion channel thermodynamics as an example, we illustrate the idea of building up complex thermodynamic models by successively adding physical information. We present a new formulation of information algebra that generalizes methods of both information theory and statistical mechanics. From this foundation we derive a theory for ion channel kinetics, identifying a nonequilibrium `process' free energy functional in addition to the well-known integrated work functionals. The Gibbs-Maxwell relation for the free energy functional is a Green-Kubo relation, applicable arbitrarily far from equilibrium, that captures the effect of non-local and time-dependent behavior from transient thermal and mechanical driving forces. Comparing the physical significance of the Lagrange multipliers to the canonical ensemble suggests definitions of nonequilibrium ensembles at constant capacitance or inductance in addition to constant resistance. Our result is that statistical mechanical descriptions derived from a few primitive algebraic operations on information can be used to create experimentally-relevant and computable models. By construction, these models may use information from more detailed atomistic simulations. Two surprising consequences to be explored in further work are that (in)distinguishability factors are automatically predicted from the problem formulation and that a direct analogue of the second law for thermodynamic entropy production is found by considering information loss in stochastic processes. The information loss identifies a novel contribution from the instantaneous information entropy that ensures non-negative loss.

Successful Insurgent Revolutions in Latin America: Analysis of the Cuban and Nicaraguan Revolutions

DTIC Science & Technology

2014-03-01

Thomas H. Greene, Comparative Revolutionary Movements: Search for Theory and Justice, 3rd ed. (Englewood Cliffs, NJ: Prentice- Hall Contemporary...Revolution, Insurgency, Leadership, Popular Support, External Influence, Military, Insurgent Life Cycle, Theories of Revolution, Cuban Revolution, M-26-7...REVOLUTIONS .............................................. 17   A.   THEORIES OF REVOLUTION

Modeling and inversion of the microtremor H/ V spectral ratio: physical basis behind the diffuse field approach

NASA Astrophysics Data System (ADS)

Sánchez-Sesma, Francisco J.

2017-07-01

Microtremor H/ V spectral ratio (MHVSR) has gained popularity to assess the dominant frequency of soil sites. It requires measurement of ground motion due to seismic ambient noise at a site and a relatively simple processing. Theory asserts that the ensemble average of the autocorrelation of motion components belonging to a diffuse field at a given receiver gives the directional energy densities (DEDs) which are proportional to the imaginary parts of the Green's function components when both source and receiver are the same point and the directions of force and response coincide. Therefore, the MHVSR can be modeled as the square root of 2 × Im G 11/Im G 33, where Im G 11 and Im G 33 are the imaginary parts of Green's functions at the load point for the horizontal (sub-index 1) and vertical (sub-index 3) components, respectively. This connection has physical implications that emerge from the duality DED force and allows understanding the behavior of the MHVSR. For a given model, the imaginary parts of the Green's functions are integrals along a radial wavenumber. To deal with these integrals, we have used either the popular discrete wavenumber method or the Cauchy's residue theorem at the poles that account for surface waves normal modes giving the contributions due to Rayleigh and Love waves. For the retrieval of the velocity structure, one can minimize the weighted differences between observations and calculated values using the strategy of an inversion scheme. In this research, we used simulated annealing but other optimization techniques can be used as well. This last approach allows computing separately the contributions of different wave types. An example is presented for the mouth of Andarax River at Almería, Spain. [Figure not available: see fulltext.

Vacuum polarization and classical self-action near higher-dimensional defects

NASA Astrophysics Data System (ADS)

Grats, Yuri V.; Spirin, Pavel

2017-02-01

We analyze the gravity-induced effects associated with a massless scalar field in a higher-dimensional spacetime being the tensor product of (d-n)-dimensional Minkowski space and n-dimensional spherically/cylindrically symmetric space with a solid/planar angle deficit. These spacetimes are considered as simple models for a multidimensional global monopole (if n≥slant 3) or cosmic string (if n=2) with (d-n-1) flat extra dimensions. Thus, we refer to them as conical backgrounds. In terms of the angular-deficit value, we derive the perturbative expression for the scalar Green function, valid for any d≥slant 3 and 2≤slant n≤slant d-1, and compute it to the leading order. With the use of this Green function we compute the renormalized vacuum expectation value of the field square {< φ {2}(x)rangle }_{ren} and the renormalized vacuum averaged of the scalar-field energy-momentum tensor {< T_{M N}(x)rangle }_{ren} for arbitrary d and n from the interval mentioned above and arbitrary coupling constant to the curvature ξ . In particular, we revisit the computation of the vacuum polarization effects for a non-minimally coupled massless scalar field in the spacetime of a straight cosmic string. The same Green function enables to consider the old purely classical problem of the gravity-induced self-action of a classical point-like scalar or electric charge, placed at rest at some fixed point of the space under consideration. To deal with divergences, which appear in consideration of the two problems, we apply the dimensional-regularization technique, widely used in quantum field theory. The explicit dependence of the results upon the dimensionalities of both the bulk and conical submanifold is discussed.

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

NASA Astrophysics Data System (ADS)

Chen, Xiao-Bo; Xiong Wu, Guo

2001-10-01

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

Confinement effects on electron and phonon degrees of freedom in nanofilm superconductors: A Green function approach

NASA Astrophysics Data System (ADS)

Saniz, R.; Partoens, B.; Peeters, F. M.

2013-02-01

The Green function approach to the Bardeen-Cooper-Schrieffer theory of superconductivity is used to study nanofilms. We go beyond previous models and include effects of confinement on the strength of the electron-phonon coupling as well as on the electronic spectrum and on the phonon modes. Within our approach, we find that in ultrathin films, confinement effects on the electronic screening become very important. Indeed, contrary to what has been advanced in recent years, the sudden increases of the density of states when new bands start to be occupied as the film thickness increases, tend to suppress the critical temperature rather than to enhance it. On the other hand, the increase of the number of phonon modes with increasing number of monolayers in the film leads to an increase in the critical temperature. As a consequence, the superconducting critical parameters in such nanofilms are determined by these two competing effects. Furthermore, in sufficiently thin films, the condensate consists of well-defined subcondensates associated with the occupied bands, each with a distinct coherence length. The subcondensates can interfere constructively or destructively giving rise to an interference pattern in the Cooper pair probability density.

The Mott transition in the strong coupling perturbation theory

NASA Astrophysics Data System (ADS)

Sherman, A.

2015-01-01

Using the strong coupling diagram technique a self-consistent equation for the electron Green's function is derived for the repulsive Hubbard model. Terms of two lowest orders of the ratio of the bandwidth Δ to the Hubbard repulsion U are taken into account in the irreducible part of the Larkin equation. The obtained equation is shown to retain causality and reduces to Green's function of uncorrelated electrons in the limit U → 0. Calculations were performed for the semi-elliptical initial band. It is shown that the approximation describes the Mott transition, which occurs at Uc =√{ 3 } Δ / 2. This value coincides with that obtained in the Hubbard-III approximation. At half-filling, for 0 < U Uc the Mott gap disappears.

The Prediction and Analysis of Jet Flows and Scattered Turbulent Mixing Noise about Flight Vehicle Airframes

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2014-01-01

Jet flows interacting with nearby surfaces exhibit a complex behavior in which acoustic and aerodynamic characteristics are altered. The physical understanding and prediction of these characteristics are essential to designing future low noise aircraft. A new approach is created for predicting scattered jet mixing noise that utilizes an acoustic analogy and steady Reynolds-averaged Navier-Stokes solutions. A tailored Green's function accounts for the propagation of mixing noise about the airframe and is calculated numerically using a newly developed ray tracing method. The steady aerodynamic statistics, associated unsteady sound source, and acoustic intensity are examined as jet conditions are varied about a large flat plate. A non-dimensional number is proposed to estimate the effect of the aerodynamic noise source relative to jet operating condition and airframe position.The steady Reynolds-averaged Navier-Stokes solutions, acoustic analogy, tailored Green's function, non-dimensional number, and predicted noise are validated with a wide variety of measurements. The combination of the developed theory, ray tracing method, and careful implementation in a stand-alone computer program result in an approach that is more first principles oriented than alternatives, computationally efficient, and captures the relevant physics of fluid-structure interaction.

The Prediction and Analysis of Jet Flows and Scattered Turbulent Mixing Noise About Flight Vehicle Airframes

NASA Technical Reports Server (NTRS)

Miller, Steven A.

2014-01-01

Jet flows interacting with nearby surfaces exhibit a complex behavior in which acoustic and aerodynamic characteristics are altered. The physical understanding and prediction of these characteristics are essential to designing future low noise aircraft. A new approach is created for predicting scattered jet mixing noise that utilizes an acoustic analogy and steady Reynolds-averaged Navier-Stokes solutions. A tailored Green's function accounts for the propagation of mixing noise about the air-frame and is calculated numerically using a newly developed ray tracing method. The steady aerodynamic statistics, associated unsteady sound source, and acoustic intensity are examined as jet conditions are varied about a large at plate. A non-dimensional number is proposed to estimate the effect of the aerodynamic noise source relative to jet operating condition and airframe position. The steady Reynolds-averaged Navier-Stokes solutions, acoustic analogy, tailored Green's function, non- dimensional number, and predicted noise are validated with a wide variety of measurements. The combination of the developed theory, ray tracing method, and careful implementation in a stand-alone computer program result in an approach that is more first principles oriented than alternatives, computationally efficient, and captures the relevant physics of fluid-structure interaction.

Continuous-time quantum Monte Carlo calculation of multiorbital vertex asymptotics

NASA Astrophysics Data System (ADS)

Kaufmann, Josef; Gunacker, Patrik; Held, Karsten

2017-07-01

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

Gauge covariance of the fermion Schwinger–Dyson equation in QED

DOE PAGES

Jia, Shaoyang; Pennington, Michael R.

2017-03-27

Any practical application of the Schwinger–Dyson equations to the study of n-point Green's functions in a strong coupling field theory requires truncations. In the case of QED, the gauge covariance, governed by the Landau–Khalatnikov–Fradkin transformations (LKFT), provides a unique constraint on such truncation. Here, by using a spectral representation for the massive fermion propagator in QED, we are able to show that the constraints imposed by the LKFT are linear operations on the spectral densities. We formally define these group operations and show with a couple of examples how in practice they provide a straightforward way to test the gaugemore » covariance of any viable truncation of the Schwinger–Dyson equation for the fermion 2-point function.« less

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

PubMed

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

2011-04-14

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

The acoustic response of rooms with open windows to airborne sounds.

NASA Technical Reports Server (NTRS)

Vaidya, P. G.

1972-01-01

The objective of the work described in this and the companion paper was to establish a theory for predicting the sound field generated in a room by a sonic boom incident on an open window. In this paper, some basic theoretical results are presented. First, the case of a normally incident harmonic wave was considered. Expressions for the pressure field were obtained by viewing the room as a terminated duct and by using a Green function method. The concept of mode excitation distribution functions was formulated and used to match the boundary conditions. This concept has been extended for oblique incidence. A modified form of Laplace transform technique was used to obtain expressions in the time domain for transient signals.

First-principles investigation on transport properties of NiO monowire-based molecular device

NASA Astrophysics Data System (ADS)

Chandiramouli, R.; Sriram, S.

2014-08-01

The electronic transport properties of novel NiO monowire connected to the gold electrodes are investigated using density functional theory combined with nonequilibrium Green's functions formalism. The densities of states of the monowire under various bias conditions are discussed. The transport properties are discussed in terms of the transmission spectrum and current-voltage characteristics of NiO monowire. The transmission pathways provide the insight to the transmission of electrons along the monowire. With different bias voltages, current in the order of few microampere flows across the monowire. The applied voltage controls the flow of current through the monowire, which can be used to control the current efficiently in the low order of magnitude in the molecular device.

Low temperature anomaly of light stimulated magnetization and heat capacity of the 1D diluted magnetic semiconductors

NASA Astrophysics Data System (ADS)

Geffe, Chernet Amente

2018-03-01

This article reports magnetization and specific heat capacity anomalies in one dimensional diluted magnetic semiconductors observed at very low temperatures. Based on quantum field theory double time temperature dependent Green function technique is employed to evaluate magnon dispersion and the time correlation function. It is understood that magnon-photon coupling and magnetic impurity concentration controls both, such that near absolute temperature magnetization is nearly zero and abruptly increase to saturation level with decreasing magnon-photon coupling strength. We also found out dropping of magnetic specific heat capacity as a result of increase in magnetic impurity concentration x, perhaps because of inter-band disorder that would suppress the enhancement of density of spin waves.

Electronic structure, transport, and collective effects in molecular layered systems.

PubMed

Hahn, Torsten; Ludwig, Tim; Timm, Carsten; Kortus, Jens

2017-01-01

The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine-manganese phthalocyanine (F 16 CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green's function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.

Thermoelectric transport properties of Ti doped/adsorbed monolayer blue phosphorene.

PubMed

Zhu, Lin; Li, Bowen; Yao, Kailun

2018-08-10

Thermoelectric transport properties of Ti doped or adsorbed monolayer blue phosphorene are investigated by density functional theory combined with the nonequilibrium Green's function formalism. The thermal giant magnetoresistance and a nearly 100% spin polarization which solely relies on the temperature gradient of electrodes without bias or gate voltage are observed. Moreover, the spin Seebeck effect is also found. Furthermore, taking into account the electronic and phonon dispersion, the thermoelectric merit for Ti doping in the monolayer blue phosphorene at room temperature is also studied, the maximum value of thermoelectric merit can reach 1.01 near the Fermi level. The results indicate that Ti doped or adsorbed monolayer blue phosphorene has potential application in both spintronics and spin caloritronics.

Conductance of three-terminal molecular bridge based on tight-binding theory

NASA Astrophysics Data System (ADS)

Wang, Li-Guang; Li, Yong; Yu, Ding-Wen; Katsunori, Tagami; Masaru, Tsukada

2005-05-01

The quantum transmission characteristic of three-benzene ring nano-molecular bridge is investigated theoretically by using Green's function approach based on tight-binding theory with only a π orbital per carbon atom at the site. The transmission probabilities that electrons transport through the molecular bridge from one terminal to the other two terminals are obtained. The electronic current distributions inside the molecular bridge are calculated and shown in graphical analogy by the current density method based on Fisher-Lee formula at the energy points E = ±0.42, ±1.06 and ±1.5, respectively, where the transmission spectra appear peaks. We find that the transmission spectra are related to the incident electronic energy and the molecular levels strongly and the current distributions agree well with Kirchhoff quantum current momentum conservation law.

Elementary solutions of coupled model equations in the kinetic theory of gases

NASA Technical Reports Server (NTRS)

Kriese, J. T.; Siewert, C. E.; Chang, T. S.

1974-01-01

The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

Understanding Green Purchase Behavior: College Students and Socialization Agents

ERIC Educational Resources Information Center

Yan, Ruoh-Nan; Xu, Huimin

2010-01-01

Taking the perspective of consumer socialization theory, this study examined the influences of different socialization agents on consumers' purchases of green products. A total of 224 surveys were distributed to students enrolled in a business-related course at a major university in the northeastern United States. The objectives were twofold. The…

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

NASA Astrophysics Data System (ADS)

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

2011-01-01

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

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

PubMed

Heinnickel, Mark L; Grossman, Arthur R

2013-10-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Quantum Monte Carlo calculations of light nuclei with local chiral two- and three-nucleon interactions

DOE PAGES

Lynn, J. E.; Tews, I.; Carlson, J.; ...

2017-11-30

Local chiral effective field theory interactions have recently been developed and used in the context of quantum Monte Carlo few- and many-body methods for nuclear physics. In this paper, we go over detailed features of local chiral nucleon-nucleon interactions and examine their effect on properties of the deuteron, paying special attention to the perturbativeness of the expansion. We then turn to three-nucleon interactions, focusing on operator ambiguities and their interplay with regulator effects. We then discuss the nuclear Green's function Monte Carlo method, going over both wave-function correlations and approximations for the two- and three-body propagators. Finally, following this, wemore » present a range of results on light nuclei: Binding energies and distribution functions are contrasted and compared, starting from several different microscopic interactions.« less

Are Luxury Brand Labels and "Green" Labels Costly Signals of Social Status? An Extended Replication.

PubMed

Berger, Joël

2017-01-01

Costly signaling theory provides an explanation for why humans are willing to a pay a premium for conspicuous products such as luxury brand-labeled clothing or conspicuous environmentally friendly cars. According to the theory, the extra cost of such products is a signal of social status and wealth and leads to advantages in social interactions for the signaler. A previous study found positive evidence for the case of luxury brand labels. However, an issue of this study was that some of the experiments were not conducted in a perfectly double-blind manner. I resolved this by replicating variations of the original design in a double-blind procedure. Additionally, besides the luxury label condition, I introduced a "green" label condition. Thus, the hypothesis that signaling theory is able to explain pro-environmental behavior was tested for the first time in a natural field setting. Further, I conducted experiments in both average and below-average socioeconomic neighborhoods, where, according to signaling theory, the effects of luxury signals should be even stronger. In contrast to the original study, I did not find positive effects of the luxury brand label in any of the five experiments. Nor did I find evidence for a green-signaling effect. Moreover, in poor neighborhoods a negative tendency of the luxury label actually became evident. This suggests that a signaling theory explanation of costly labels must take into account the characteristics of the observers, e.g. their social status.

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

NASA Astrophysics Data System (ADS)

Giustino, Feliciano

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

Fluctuations of tunneling currents in photonic and polaritonic systems

NASA Astrophysics Data System (ADS)

Mantsevich, V. N.; Glazov, M. M.

2018-04-01

Here we develop the nonequilibrium Green's function formalism to analyze the fluctuation spectra of the boson tunneling currents. The approach allows us to calculate the noise spectra in both equilibrium and nonequilibrium conditions. The proposed general formalism is applied to several important realizations of boson transport, including the tunneling transport between two reservoirs and the case where the boson current flows through the intermediate region between the reservoirs. Developed theory can be applied for the analysis of the current noise in waveguides, coupled optical resonators, quantum microcavities, etc., where the tunneling of photons, exciton-polaritons, or excitons can be realized.

Theory of disordered Heisenberg ferromagnets

NASA Technical Reports Server (NTRS)

Stubbs, R. M.

1973-01-01

A Green's function technique is used to calculate the magnetic properties of Heisenberg ferromagnets in which the exchange interactions deviate randomly in strength from the mean interaction. Systems of sc, bcc, and fcc topologies and of general spin values are treated. Disorder produces marked effects in the density of spin wave states, in the form of enhancement of the low-energy density and extension of the energy band to higher values. The spontaneous magnetization and the Curie temperature decrease with increasing disorder. The effects of disorder are shown to be more pronounced in the ferromagnetic than in the paramagnetic phase.

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

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

Bezerra de Mello, E.R.

2006-01-15

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

A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer

NASA Astrophysics Data System (ADS)

Gao, Lijuan; Yang, Zhao-Di; Zhang, Guiling

2017-06-01

The geometries, electronic and electron transport properties of a series of functionalized MoS2 monolayers were investigated using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. n-Propyl, n-trisilicyl, phenyl, p-nitrophenyl and p-methoxyphenyl are chosen as electron-donating groups. The results show covalent functionalization with electron-donating groups could make a transformation from typical semiconducting to metallic properties for appearance of midgap level across the Fermi level (Ef). The calculations of transport properties for two-probe devices indicate that conductivities of functionalized systems are obviously enhanced relative to pristine MoS2 monolayer. Grafted groups contribute to the major transport path and play an important role in enhancing conductivity. The NDR effect is found. The influence of grafted density is also studied. Larger grafted density leads to wider bandwidth of midgap level, larger current response of I-V curves and larger current difference between peak and valley.

Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Partovi-Azar, P.; Panahian Jand, S.; Kaghazchi, P.

2018-01-01

Edge termination of graphene nanoribbons is a key factor in determination of their physical and chemical properties. Here, we focus on nitrogen-terminated zigzag graphene nanoribbons resembling polyacrylonitrile-based carbon nanofibers (CNFs) which are widely studied in energy research. In particular, we investigate magnetic, electronic, and transport properties of these CNFs as functions of their widths using density-functional theory calculations together with the nonequilibrium Green's function method. We report on metallic behavior of all the CNFs considered in this study and demonstrate that the narrow CNFs show finite magnetic moments. The spin-polarized electronic states in these fibers exhibit similar spin configurations on both edges and result in spin-dependent transport channels in the narrow CNFs. We show that the partially filled nitrogen dangling-bond bands are mainly responsible for the ferromagnetic spin ordering in the narrow samples. However, the magnetic moment becomes vanishingly small in the case of wide CNFs where the dangling-bond bands fall below the Fermi level and graphenelike transport properties arising from the π orbitals are recovered. The magnetic properties of the CNFs as well as their stability have also been discussed in the presence of water molecules and the hexagonal boron nitride substrate.

The Development of Three Questionnaires to Assess Beliefs about Green Exercise

PubMed Central

2017-01-01

Green exercise is physical activity that takes place in the presence of natural environments. Despite the promising evidence of the benefits, little is known about how individuals’ thoughts and feelings influence participation in green exercise and subsequent outcomes. The aim of the current research was to develop questionnaires using the Theory of Planned Behaviour as a framework that could both directly and indirectly assess attitudes, subjective norms and perceived behaviour control, along with intention toward green exercise. Confirmatory factor analyses confirmed that the indirect, direct, and intention measures all had good overall model fits when tested on a refinement (n = 253) and validation (n = 230) sample. The questionnaires will contribute towards helping to better understanding individuals’ beliefs about green exercise, how these influence behaviour, and ultimately to enable the development of effective interventions promoting green exercise. PMID:28976924

The Development of Three Questionnaires to Assess Beliefs about Green Exercise.

PubMed

Flowers, Elliott P; Freeman, Paul; Gladwell, Valerie F

2017-10-04

Green exercise is physical activity that takes place in the presence of natural environments. Despite the promising evidence of the benefits, little is known about how individuals' thoughts and feelings influence participation in green exercise and subsequent outcomes. The aim of the current research was to develop questionnaires using the Theory of Planned Behaviour as a framework that could both directly and indirectly assess attitudes, subjective norms and perceived behaviour control, along with intention toward green exercise. Confirmatory factor analyses confirmed that the indirect, direct, and intention measures all had good overall model fits when tested on a refinement (n = 253) and validation (n = 230) sample. The questionnaires will contribute towards helping to better understanding individuals' beliefs about green exercise, how these influence behaviour, and ultimately to enable the development of effective interventions promoting green exercise.

Green's function methods in heavy ion shielding

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Absorbed dose in AgBr in direct film for photon energies ( < 150 keV): relation to optical density. Theoretical calculation and experimental evaluation.

PubMed

Helmrot, E; Alm Carlsson, G

1996-01-01

In the radiological process it is necessary to develop tools so as to explore how X-rays can be used in the most effective way. Evaluation of models to derive measures of image quality and risk-related parameters is one possibility of getting such a tool. Modelling the image receptor, an important part of the imaging chain, is then required. The aim of this work was to find convenient and accurate ways of describing the blackening of direct dental films by X-rays. Since the beginning of the 20th century, the relation between optical density and photon interactions in the silver bromide in X-ray films has been investigated by many authors. The first attempts used simple quantum theories with no consideration of underlying physical interaction processes. The theories were gradually made more realistic by the introduction of dosimetric concepts and cavity theory. A review of cavity theories for calculating the mean absorbed dose in the AgBr grains of the film emulsion is given in this work. The cavity theories of GREENING (15) and SPIERS-CHARLTON (37) were selected for calculating the mean absorbed dose in the AgBr grains relative to the air collision kerma (Kc,air) of the incident photons of Ultra-speed and Ektaspeed (intraoral) films using up-to-date values of interaction coefficients. GREENING'S theory is a multi-grain theory and the results depend on the relative amounts of silver bromide and gelatine in the emulsion layer. In the single grain theory of SPIERS-CHARLTON, the shape and size of the silver bromide grain are important. Calculations of absorbed dose in the silver bromide were compared with measurements of optical densities in Ultra-speed and Ektaspeed films for a broad range (25-145 kV) of X-ray energy. The calculated absorbed dose values were appropriately averaged over the complete photon energy spectrum, which was determined experimentally using a Compton spectrometer. For the whole range of tube potentials used, the measured optical densities of the films were found to be proportional to the mean absorbed dose in the AgBr grains calculated according to GREENING'S theory. They were also found to be proportional to the collision kerma in silver bromide (Kc,AgBr) indicating proportionality between Kc,AgBr and the mean absorbed dose in silver bromide. While GREENING'S theory shows that the quotient of the mean absorbed dose in silver bromide and Kc,AgBr varies with photon energy, this is not apparent when averaged over the broad (diagnostic) X-ray energy spectra used here. Alternatively, proportionality between Kc,AgBr and the mean absorbed dose in silver bromide can be interpreted as resulting from a combination of the SPIERS-CHARLTON theory, valid at low photon energies ( < 30 keV) and GREENING'S theory, which is strictly valid at energies above 50 keV. This study shows that the blackening of non-screen films can be related directly to the energy absorbed in the AgBr grains of the emulsion layer and that, for the purpose of modelling the imaging chain in intraoral radiography, film response can be represented by Kc,AgBr (at the position of the film) independent of photon energy. The importance of taking the complete X-ray energy spectrum into full account in deriving Kc,AgBr is clearly demonstrated, showing that the concept of effective energy must be used with care.

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

PubMed

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

2015-10-28

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

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

DOE PAGES

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

2015-07-17

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

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

PubMed

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

2017-03-15

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

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

NASA Astrophysics Data System (ADS)

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

2012-12-01

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

Multiscale Electrodynamics/Time-Dependent Density Functional Theory Modeling of Coupled Plasmon/Molecule Excitations

NASA Astrophysics Data System (ADS)

Lopata, Kenneth; Smith, Holden

The coupled dynamics of molecular chromophores and plasmons at surface of metal nanostructures are important for a range of processes such as molecular sensing, light harvesting, and near-field photochemistry. Modeling these dynamics from first principles, however, is challenging, as the large system sizes precludes a purely quantum mechanical treatment. In this talk I will present an approach based on propagating the plasmonic currents and fields using electrodynamics (finite-difference time-domain) with each chromophore described using an isolated quantum sub-region embedded in the overall classical background. This approach can be readily parallelized over these quantum regions, which enables large multiscale simulations of tens or hundreds of dyes, each of which is described individually by real-time time-dependent density functional theory. Application to gold nanoparticles coated with malachite green and rhodamine 6G monolayers shows good agreement with experimentally measured coupling spectra, including the polariton peaks, as well as the plasmon and molecular depletions. This research was supported by the Louisiana Board of Regents Research Competitiveness Subprogram under Contract Number LEQSF(2014-17)-RD-A-0.

Invalidity of the Fermi liquid theory and magnetic phase transition in quasi-1D dopant-induced armchair-edged graphene nanoribbons

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Davoudiniya, Masoumeh; Yarmohammadi, Mohsen

2018-04-01

Based on theoretically tight-binding calculations considering nearest neighbors and Green's function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83 Å to 69.3 Å would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbons-based systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.

Non-equilibrium Transport in Carbon based Adsorbate Systems

NASA Astrophysics Data System (ADS)

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

2007-03-01

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

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

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Predictive Power of Clean Bed Filtration Theory for Fecal Indicator Bacteria Removal in Stormwater Biofilters

NASA Astrophysics Data System (ADS)

Parker, E.; Rippy, M.; Mehring, A.; Winfrey, B.; Ambrose, R. F.; Levin, L. A.; Grant, S. B.

2017-12-01

Green infrastructure (also referred to as low impact development, or LID) has the potential to transform urban stormwater runoff from an environmental threat to a valuable water resource. Here we focus on the removal of fecal indicator bacteria (FIB, a pollutant responsible for runoff associated inland and coastal beach closures) in stormwater biofilters (a common type of green infrastructure). Drawing on a combination of previously published and new laboratory studies of FIB removal in biofilters, we find that 66% of the variance in FIB removal rates can be explained by clean bed filtration theory (CBFT, 31%), antecedent dry period (14%), study effect (8%), biofilter age (7%), and the presence or absence of shrubs (6%). Our analysis suggests that, with the exception of shrubs, plants affect FIB removal indirectly by changing the infiltration rate, not directly by changing the FIB removal mechanisms or altering filtration rates in ways not already accounted for by CBFT. The analysis presented here represents a significant step forward in our understanding of how physicochemical theories (such as CBFT) can be melded with hydrology, engineering design, and ecology to improve the water quality benefits of green infrastructure.

Infrared dynamics of cold atoms on hot graphene membranes

NASA Astrophysics Data System (ADS)

Sengupta, Sanghita; Kotov, Valeri N.; Clougherty, Dennis P.

2016-06-01

We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular nature of low-energy flexural phonon emission. Our model can be viewed as a two-channel generalization of the independent boson model with asymmetric atom-phonon coupling. This allows us to take advantage of the exact nonperturbative solution of the independent boson model in the stronger channel while treating the weaker one perturbatively. In the low-energy limit, the exact solution can be viewed as a resummation (exponentiation) of the most divergent diagrams in the perturbative expansion. As a result of this procedure, we obtain the atom's Green function which we use to calculate the atom damping rate, a quantity equal to the quantum sticking rate. A characteristic feature of our results is that the Green's function retains a weak, infrared cutoff dependence that reflects the reduced dimensionality of the problem. As a consequence, we predict a measurable dependence of the sticking rate on graphene sample size. We provide detailed predictions for the sticking rate of atomic hydrogen as a function of temperature and sample size. The resummation yields an enhanced sticking rate relative to the conventional Fermi golden rule result (equivalent to the one-loop atom self-energy), as higher-order processes increase damping at finite temperature.

ShiftNMFk 1.2

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

Alexandrov, Boian S.; Vesselinov, Velimir V.; Stanev, Valentin

The ShiftNMFk1.2 code, or as we call it, GreenNMFk, represents a hybrid algorithm combining unsupervised adaptive machine learning and Green's function inverse method. GreenNMFk allows an efficient and high performance de-mixing and feature extraction of a multitude of nonnegative signals that change their shape propagating through the medium. The signals are mixed and recorded by a network of uncorrelated sensors. The code couples Non-negative Matrix Factorization (NMF) and inverse-analysis Green's functions method. GreenNMF synergistically performs decomposition of the recorded mixtures, finds the number of the unknown sources and uses the Green's function of the governing partial differential equation to identifymore » the unknown sources and their charecteristics. GreenNMF can be applied directly to any problem controlled by a known partial-differential parabolic equation where mixtures of an unknown number of sources are measured at multiple locations. Full GreenNMFk method is a subject LANL U.S. Patent application S133364.000 August, 2017. The ShiftNMFk 1.2 version here is a toy version of this method that can work with a limited number of unknown sources (4 or less).« less

Study of the blue-green laser scattering from the rough sea surface with foams by the improved two-scale method

NASA Astrophysics Data System (ADS)

Li, Xiangzhen; Qi, Xiao; Han, Xiang'e.

2015-10-01

The characteristics of laser scattering from sea surface have a great influence on application performance, from submarine communication, laser detection to laser diffusion communication. Foams will appear when the wind speed exceeds a certain value, so the foam can be seen everywhere in the upper layer of the ocean. Aiming at the volume-surface composite model of rough sea surface with foam layer driven by wind, and the similarities and differences of scattering characteristics between blue-green laser and microwave, an improved two-scale method for blue-green laser to calculate the scattering coefficient is presented in this paper. Based on the improved two-scale rough surface scattering theory, MIE theory and VRT( vector radiative transfer ) theory, the relations between the foam coverage of the sea surface and wind speed and air-sea temperature difference are analyzed. Aiming at the Gauss sea surface in blue-green laser, the dependence of back- and bistatie-scattering coefficient on the incident and azimuth angle, the coverage of foams, as well as the wind speed are discussed in detail. The results of numerical simulations are compared and analyzed in this paper. It can be concluded that the foam layer has a considerable effect on the laser scattering with the increase of wind speed, especially for a large incident angle. Theoretical analysis and numerical simulations show that the improved two-scale method is reasonable and efficient.

Extended producer responsibility for consumer waste: the gap between economic theory and implementation.

PubMed

Dubois, Maarten

2012-09-01

Although economic theory supports the use of extended producer responsibility (EPR) to stimulate prevention and recycling of waste, EPR systems implemented in Europe are often criticized as a result of weak incentives for prevention and green product design. Using a stylized economic model, this article evaluates the efficiency of European EPR systems. The model reveals that the introduction of static collection targets creates a gap between theory and implementation. Static targets lead to inefficient market outcomes and weak incentives for prevention and green product design. The minimum collection targets should be complemented with a tax on producers for the non-collected waste fraction. Because such a tax internalizes the cost of waste disposal, more efficient price signals will lead to better incentives for waste management in a complex and dynamic market.

Diffusion approximation with polarization and resonance effects for the modelling of seismic waves in strongly scattering small-scale media

NASA Astrophysics Data System (ADS)

Margerin, Ludovic

2013-01-01

This paper presents an analytical study of the multiple scattering of seismic waves by a collection of randomly distributed point scatterers. The theory assumes that the energy envelopes are smooth, but does not require perturbations to be small, thereby allowing the modelling of strong, resonant scattering. The correlation tensor of seismic coda waves recorded at a three-component sensor is decomposed into a sum of eigenmodes of the elastodynamic multiple scattering (Bethe-Salpeter) equation. For a general moment tensor excitation, a total number of four modes is necessary to describe the transport of seismic waves polarization. Their spatio-temporal dependence is given in closed analytical form. Two additional modes transporting exclusively shear polarizations may be excited by antisymmetric moment tensor sources only. The general solution converges towards an equipartition mixture of diffusing P and S waves which allows the retrieval of the local Green's function from coda waves. The equipartition time is obtained analytically and the impact of absorption on Green's function reconstruction is discussed. The process of depolarization of multiply scattered waves and the resulting loss of information is illustrated for various seismic sources. It is shown that coda waves may be used to characterize the source mechanism up to lapse times of the order of a few mean free times only. In the case of resonant scatterers, a formula for the diffusivity of seismic waves incorporating the effect of energy entrapment inside the scatterers is obtained. Application of the theory to high-contrast media demonstrates that coda waves are more sensitive to slow rather than fast velocity anomalies by several orders of magnitude. Resonant scattering appears as an attractive physical phenomenon to explain the small values of the diffusion constant of seismic waves reported in volcanic areas.

Towards Noise Tomography and Passive Monitoring Using Distributed Acoustic Sensing

NASA Astrophysics Data System (ADS)

Paitz, P.; Fichtner, A.

2017-12-01

Distributed Acoustic Sensing (DAS) has the potential to revolutionize the field of seismic data acquisition. Thanks to their cost-effectiveness, fiber-optic cables may have the capability of complementing conventional geophones and seismometers by filling a niche of applications utilizing large amounts of data. Therefore, DAS may serve as an additional tool to investigate the internal structure of the Earth and its changes over time; on scales ranging from hydrocarbon or geothermal reservoirs to the entire globe. An additional potential may be in the existence of large fibre networks deployed already for telecommunication purposes. These networks that already exist today could serve as distributed seismic antennas. We investigate theoretically how ambient noise tomography may be used with DAS data. For this we extend the theory of seismic interferometry to the measurement of strain. With numerical, 2D finite-difference examples we investigate the impact of source and receiver effects. We study the effect of heterogeneous source distributions and the cable orientation by assessing similarities and differences to the Green's function. We also compare the obtained interferometric waveforms from strain interferometry to displacement interferometric wave fields obtained with existing methods. Intermediate results show that the obtained interferometric waveforms can be connected to the Green's Functions and provide consistent information about the propagation medium. These simulations will be extended to reservoir scale subsurface structures. Future work will include the application of the theory to real-data examples. The presented research depicts the early stage of a combination of theoretical investigations, numerical simulations and real-world data applications. We will therefore evaluate the potentials and shortcomings of DAS in reservoir monitoring and seismology at the current state, with a long-term vision of global seismic tomography utilizing DAS data from existing fiber-optic cable networks.

Use of Green's functions in the numerical solution of two-point boundary value problems

NASA Technical Reports Server (NTRS)

Gallaher, L. J.; Perlin, I. E.

1974-01-01

This study investigates the use of Green's functions in the numerical solution of the two-point boundary value problem. The first part deals with the role of the Green's function in solving both linear and nonlinear second order ordinary differential equations with boundary conditions and systems of such equations. The second part describes procedures for numerical construction of Green's functions and considers briefly the conditions for their existence. Finally, there is a description of some numerical experiments using nonlinear problems for which the known existence, uniqueness or convergence theorems do not apply. Examples here include some problems in finding rendezvous orbits of the restricted three body system.

Analysis of Discontinuities in a Rectangular Waveguide Using Dyadic Green's Function Approach in Conjunction with Method of Moments

NASA Technical Reports Server (NTRS)

Deshpande, M. D.

1997-01-01

The dyadic Green's function for an electric current source placed in a rectangular waveguide is derived using a magnetic vector potential approach. A complete solution for the electric and magnetic fields including the source location is obtained by simple differentiation of the vector potential around the source location. The simple differentiation approach which gives electric and magnetic fields identical to an earlier derivation is overlooked by the earlier workers in the derivation of the dyadic Green's function particularly around the source location. Numerical results obtained using the Green's function approach are compared with the results obtained using the Finite Element Method (FEM).

On singular cases in the design derivative of Green's functional

NASA Technical Reports Server (NTRS)

Reiss, Robert

1987-01-01

The author's prior development of a general abstract representation for the design sensitivities of Green's functional for linear structural systems is extended to the case where the structural stiffness vanishes at an internal location. This situation often occurs in the optimal design of structures. Most optimality criteria require that optimally designed beams be statically determinate. For clamped-pinned beams, for example, this is possible only if the flexural stiffness vanishes at some intermediate location. The Green's function for such structures depends upon the stiffness and the location where it vanishes. A precise representation for Green's function's sensitivity to the location of vanishing stiffness is presented for beams and axisymmetric plates.

Irreducible Green's functions method for a quantum dot coupled to metallic and superconducting leads

NASA Astrophysics Data System (ADS)

Górski, Grzegorz; Kucab, Krzysztof

2017-05-01

Using irreducible Green's functions (IGF) method we analyse the Coulomb interaction dependence of the spectral functions and the transport properties of a quantum dot coupled to isotropic superconductor and metallic leads (SC-QD-N). The irreducible Green's functions method is the modification of classical equation of motion technique. The IGF scheme is based on differentiation of double-time Green's functions, both over the primary and secondary times. The IGF method allows to obtain the spectral functions for equilibrium and non-equilibrium impurity Anderson model used for SC-QD-N system. By the numerical computations, we show the change of spectral and the anomalous densities under the influence of the Coulomb interactions. The observed sign change of the anomalous spectral density can be used as the criterion of the SC singlet-Kondo singlet transition.

Coherency of seismic noise, Green functions and site effects

NASA Astrophysics Data System (ADS)

Prieto, G. A.; Beroza, G. C.

2007-12-01

The newly rediscovered methodology of cross correlating seismic noise (or seismic coda) to retrieve the Green function takes advantage of the coherency of the signals across a set of stations. Only coherent signals are expected to emerge after stacking over a long enough time. Cross-correlation has a significant disadvantage for this purpose, in that the Green function recovered is convolved with the source-time function of the noise source. For seismic waves, this can mean that the microseism peak dominates the signal. We show how the use of the transfer function between sensors provides a better resolved Green function (after inverse Fourier transform), because the deconvolution process removes the effect of the noise source-time function. In addition, we compute the coherence of the seismic noise as a function of frequency and distance, providing information about the effective frequency band over which Green function retrieval is possible. The coherence may also be used in resolution analysis for time reversal as a constraint on the de-coherence length (the distance between sensors over which the signals become uncorrelated). We use the information from the transfer function and the coherence to examine wave propagation effects (attenuation and site effects) for closely spaced stations compared to a reference station.

Band-filling effect on magnetic anisotropy using a Green's function method

DOE PAGES

Ke, Liqin; van Schilfgaarde, Mark

2015-07-28

We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum of transitions between occupied and unoccupied pairs. The model enables us to characterize the MAE as a sum of contributions from different, often competing terms. The nitridometalates Li 2[(Li 1–xT x)N], with T= Mn, Fe, Co, Ni, provide a system where the model is very effective because atomiclike orbital characters are preserved and the decomposition is fairly clean. The model resultsmore » are also compared against MAE evaluated directly from first-principles calculations for this system. Good qualitative agreement is found.« less

FAST TRACK COMMUNICATION: Variation of equation of state parameters in the Mg2(Si1 - xSnx) alloys

NASA Astrophysics Data System (ADS)

Pulikkotil, J. J.; Alshareef, H. N.; Schwingenschlögl, U.

2010-09-01

Thermoelectric performance peaks up for intermediate Mg2(Si1 - xSnx) alloys, but not for isomorphic and isoelectronic Mg2(Si1 - xGex) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg2(Si1 - xSnx) but not in the Mg2(Si1 - xGex) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg2(Si1 - xSnx) is distinguished by a strong renormalization of the anion-anion hybridization.

Theoretical study on the rectifying performance of organoimido derivatives of hexamolybdates.

PubMed

Wen, Shizheng; Yang, Guochun; Yan, Likai; Li, Haibin; Su, Zhongmin

2013-02-25

We design a new type of molecular diode, based on the organoimido derivatives of hexamolybdates, by exploring the rectifying performances using density functional theory combined with the non-equilibrium Green's function. Asymmetric current-voltage characteristics were obtained for the models with an unexpected large rectification ratio. The rectifying behavior can be understood by the asymmetrical shift of the transmission peak observed under different polarities. It is interesting to find that the preferred electron-transport direction in our studied system is different from that of the organic D-bridge-A system. The results show that the studied organic-inorganic hybrid systems have an intrinsically robust rectifying ratio, which should be taken into consideration in the design of the molecular diodes. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic transport in organometallic perovskite CH{sub 3}NH{sub 3}PbI{sub 3}: The role of organic cation orientations

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

Berdiyorov, G. R., E-mail: gberdiyorov@qf.org.qa; El-Mellouhi, F.; Madjet, M. E.

Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties ofmore » such hybrid materials by manipulating molecular cations having dipole moment.« less

Rectification induced in N2AA-doped armchair graphene nanoribbon device

NASA Astrophysics Data System (ADS)

Chen, Tong; Li, Xiao-Fei; Wang, Ling-Ling; Luo, Kai-Wu; Xu, Liang

2014-07-01

By using non-equilibrium Green function formalism in combination with density functional theory, we investigated the electronic transport properties of armchair graphene nanoribbon devices in which one lead is undoped and the other is N2AA-doped with two quasi-adjacent substitutional nitrogen atoms incorporating pairs of neighboring carbon atoms in the same sublattice A. Two kinds of N2AA-doped style are considered, for N dopants substitute the center or the edge carbon atoms. Our results show that the rectification behavior with a large rectifying ratio can be found in these devices and the rectifying characteristics can be modulated by changing the width of graphene nanoribbons or the position of the N2AA dopant. The mechanisms are revealed to explain the rectifying behaviors.

Optical perturbation of atoms in weak localization

NASA Astrophysics Data System (ADS)

Yedjour, A.

2018-01-01

We determine the microscopic transport parameters that are necessary to describe the diffusion process of the atomic gas in optical speckle. We use the self-consistent theory to calculate the self-energy of the atomic gas. We compute the spectral function numerically by an average over disorder realizations in terms of the Greens function. We focus mainly on the behaviour of the energy distribution of the atoms to estimate a correction to the mobility edge. Our results show that the energy distribution of the atoms locates the mobility edge position under the disorder amplitude. This behaviour changes for each disorder parameter. We conclude that the disorder amplitude potential induced modification of the energy distribution of the atoms that plays a major role for the prediction of the mobility edge.

The spin-dependent electronic transport properties of M(dcdmp)2 (M = Cu, Au, Co, Ni) molecular devices based on zigzag graphene nanoribbon electrodes

NASA Astrophysics Data System (ADS)

Li, Dongde; Wu, Di; Zhang, Xiaojiao; Zeng, Bowen; Li, Mingjun; Duan, Haiming; Yang, Bingchu; Long, Mengqiu

2018-05-01

The spin-dependent electronic transport properties of M(dcdmp)2 (M = Cu, Au, Co, Ni; dcdmp = 2,3-dicyano-5,6-dimercaptopyrazyne) molecular devices based on zigzag graphene nanoribbon (ZGNR) electrodes were investigated by density functional theory combined nonequilibrium Green's function method (DFT-NEGF). Our results show that the spin-dependent transport properties of the M(dcdmp)2 molecular devices can be controlled by the spin configurations of the ZGNR electrodes, and the central 3d-transition metal atom can introduce a larger magnetism than that of the nonferrous metal one. Moreover, the perfect spin filtering effect, negative differential resistance, rectifying effect and magnetic resistance phenomena can be observed in our proposed M(dcdmp)2 molecular devices.

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

PubMed

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

2014-08-15

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

Pinch technique and the Batalin-Vilkovisky formalism

NASA Astrophysics Data System (ADS)

Binosi, Daniele; Papavassiliou, Joannis

2002-07-01

In this paper we take the first step towards a nondiagrammatic formulation of the pinch technique. In particular we proceed into a systematic identification of the parts of the one-loop and two-loop Feynman diagrams that are exchanged during the pinching process in terms of unphysical ghost Green's functions; the latter appear in the standard Slavnov-Taylor identity satisfied by the tree-level and one-loop three-gluon vertex. This identification allows for the consistent generalization of the intrinsic pinch technique to two loops, through the collective treatment of entire sets of diagrams, instead of the laborious algebraic manipulation of individual graphs, and sets up the stage for the generalization of the method to all orders. We show that the task of comparing the effective Green's functions obtained by the pinch technique with those computed in the background field method Feynman gauge is significantly facilitated when employing the powerful quantization framework of Batalin and Vilkovisky. This formalism allows for the derivation of a set of useful nonlinear identities, which express the background field method Green's functions in terms of the conventional (quantum) ones and auxiliary Green's functions involving the background source and the gluonic antifield; these latter Green's functions are subsequently related by means of a Schwinger-Dyson type of equation to the ghost Green's functions appearing in the aforementioned Slavnov-Taylor identity.

A single-sided representation for the homogeneous Green's function of a unified scalar wave equation.

PubMed

Wapenaar, Kees

2017-06-01

A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.

Classical Dynamics of Fullerenes

NASA Astrophysics Data System (ADS)

Sławianowski, Jan J.; Kotowski, Romuald K.

2017-06-01

The classical mechanics of large molecules and fullerenes is studied. The approach is based on the model of collective motion of these objects. The mixed Lagrangian (material) and Eulerian (space) description of motion is used. In particular, the Green and Cauchy deformation tensors are geometrically defined. The important issue is the group-theoretical approach to describing the affine deformations of the body. The Hamiltonian description of motion based on the Poisson brackets methodology is used. The Lagrange and Hamilton approaches allow us to formulate the mechanics in the canonical form. The method of discretization in analytical continuum theory and in classical dynamics of large molecules and fullerenes enable us to formulate their dynamics in terms of the polynomial expansions of configurations. Another approach is based on the theory of analytical functions and on their approximations by finite-order polynomials. We concentrate on the extremely simplified model of affine deformations or on their higher-order polynomial perturbations.

One-dimensional nonlinear theory for rectangular helix traveling-wave tube

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

Fu, Chengfang, E-mail: fchffchf@126.com; Zhao, Bo; Yang, Yudong

A 1-D nonlinear theory of a rectangular helix traveling-wave tube (TWT) interacting with a ribbon beam is presented in this paper. The RF field is modeled by a transmission line equivalent circuit, the ribbon beam is divided into a sequence of thin rectangular electron discs with the same cross section as the beam, and the charges are assumed to be uniformly distributed over these discs. Then a method of computing the space-charge field by solving Green's Function in the Cartesian Coordinate-system is fully described. Nonlinear partial differential equations for field amplitudes and Lorentz force equations for particles are solved numericallymore » using the fourth-order Runge-Kutta technique. The tube's gain, output power, and efficiency of the above TWT are computed. The results show that increasing the cross section of the ribbon beam will improve a rectangular helix TWT's efficiency and reduce the saturated length.« less

Band-limited Green's Functions for Quantitative Evaluation of Acoustic Emission Using the Finite Element Method

NASA Technical Reports Server (NTRS)

Leser, William P.; Yuan, Fuh-Gwo; Leser, William P.

2013-01-01

A method of numerically estimating dynamic Green's functions using the finite element method is proposed. These Green's functions are accurate in a limited frequency range dependent on the mesh size used to generate them. This range can often match or exceed the frequency sensitivity of the traditional acoustic emission sensors. An algorithm is also developed to characterize an acoustic emission source by obtaining information about its strength and temporal dependence. This information can then be used to reproduce the source in a finite element model for further analysis. Numerical examples are presented that demonstrate the ability of the band-limited Green's functions approach to determine the moment tensor coefficients of several reference signals to within seven percent, as well as accurately reproduce the source-time function.

A study of the interaction between malachite green and lysozyme by steady-state fluorescence.

PubMed

Ding, Fei; Liu, Wei; Liu, Feng; Li, Zhi-Yuan; Sun, Ying

2009-09-01

The interaction of a N-methylated diaminotriphenylmethane dye, malachite green, with lysozyme was investigated by fluorescence spectroscopic techniques under physiological conditions. The binding parameters have been evaluated by fluorescence quenching methods. The results revealed that malachite green caused the fluorescence quenching of lysozyme through a static quenching procedure. The thermodynamic parameters like DeltaH and DeltaS were calculated to be -15.33 kJ mol(-1) and 19.47 J mol(-1) K(-1) according to van't Hoff equation, respectively, which proves main interaction between malachite green and lysozyme is hydrophobic forces and hydrogen bond contact. The distance r between donor (lysozyme) and acceptor (malachite green) was obtained to be 3.82 nm according to Frster's theory. The results of synchronous fluorescence, UV/vis and three-dimensional fluorescence spectra showed that binding of malachite green with lysozyme can induce conformational changes in lysozyme. In addition, the effects of common ions on the constants of lysozyme-malachite green complex were also discussed.

Study of electron transport in the functionalized nanotubes and their impact on the electron transfer in the active site of horseradish peroxidase

NASA Astrophysics Data System (ADS)

Feizabadi, Mina; Ajloo, Davood; Soleymanpour, Ahmad; Faridnouri, Hassan

2018-05-01

Electrochemical characterization of functionalized carbon nanotubes (f-CNT) including carboxyl (CNT-COOH), amine (CNT-NH2) and hydroxyl (CNT-OH) functional groups were studied using differential pulse voltammetry (DPV). The current-voltage (I-V) curves were obtained from each system and the effect of f-CNT on redox interaction of horseradish peroxidase (HRP) immobilized on the electrode surface was investigated. The non-equilibrium Green's function (NEGF) combined with density functional theory (DFT) were used to study the transport properties of f-CNT. Additionally, the effect of the number of functional groups on transport properties of CNT, I-V characteristics, electronic transmission coefficients and spatial distribution of f-CNTs have been calculated and analyzed. The results showed that the carboxyl derivative has larger transmission coefficients and current value than other f-CNTs. Then, the effect of functional groups on the electron transport in heme group of HRP is discussed. Finally, the effect of a covalent bond between active site amino acids and amine functional group of CNT was investigated and discussed.

High performance current and spin diode of atomic carbon chain between transversely symmetric ribbon electrodes.

PubMed

Dong, Yao-Jun; Wang, Xue-Feng; Yang, Shuo-Wang; Wu, Xue-Mei

2014-08-21

We demonstrate that giant current and high spin rectification ratios can be achieved in atomic carbon chain devices connected between two symmetric ferromagnetic zigzag-graphene-nanoribbon electrodes. The spin dependent transport simulation is carried out by density functional theory combined with the non-equilibrium Green's function method. It is found that the transverse symmetries of the electronic wave functions in the nanoribbons and the carbon chain are critical to the spin transport modes. In the parallel magnetization configuration of two electrodes, pure spin current is observed in both linear and nonlinear regions. However, in the antiparallel configuration, the spin-up (down) current is prohibited under the positive (negative) voltage bias, which results in a spin rectification ratio of order 10(4). When edge carbon atoms are substituted with boron atoms to suppress the edge magnetization in one of the electrodes, we obtain a diode with current rectification ratio over 10(6).

High performance current and spin diode of atomic carbon chain between transversely symmetric ribbon electrodes

PubMed Central

Dong, Yao-Jun; Wang, Xue-Feng; Yang, Shuo-Wang; Wu, Xue-Mei

2014-01-01

We demonstrate that giant current and high spin rectification ratios can be achieved in atomic carbon chain devices connected between two symmetric ferromagnetic zigzag-graphene-nanoribbon electrodes. The spin dependent transport simulation is carried out by density functional theory combined with the non-equilibrium Green's function method. It is found that the transverse symmetries of the electronic wave functions in the nanoribbons and the carbon chain are critical to the spin transport modes. In the parallel magnetization configuration of two electrodes, pure spin current is observed in both linear and nonlinear regions. However, in the antiparallel configuration, the spin-up (down) current is prohibited under the positive (negative) voltage bias, which results in a spin rectification ratio of order 104. When edge carbon atoms are substituted with boron atoms to suppress the edge magnetization in one of the electrodes, we obtain a diode with current rectification ratio over 106. PMID:25142376

Negative differential resistance observation in complex convoluted fullerene junctions

NASA Astrophysics Data System (ADS)

Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick

2018-04-01

In this work, we simulated the smallest fullerene molecule, C20 in a two-probe device model with gold electrodes. The gold electrodes comprised of (011) miller planes were carved to construct the novel geometry based four unique shapes, which were strung to fullerene molecules through mechanically controlled break junction techniques. The organized devices were later scrutinized using non-equilibrium Green's function based on the density functional theory to calculate their molecular orbitals, energy levels, charge transfers, and electrical parameters. After intense scrutiny, we concluded that five-edged and six-edged devices have the lowest and highest current-conductance values, which result from their electrode-dominating and electrode-subsidiary effects, respectively. However, an interesting observation was that the three-edged and four-edged electrodes functioned as semi-metallic in nature, allowing the C20 molecule to demonstrate its performance with the complementary effect of these electrodes in the electron conduction process of a two-probe device.

Defect and grain boundary scattering in tungsten: A combined theoretical and experimental study

NASA Astrophysics Data System (ADS)

Lanzillo, Nicholas A.; Dixit, Hemant; Milosevic, Erik; Niu, Chengyu; Carr, Adra V.; Oldiges, Phil; Raymond, Mark V.; Cho, Jin; Standaert, Theodorus E.; Kamineni, Vimal K.

2018-04-01

Several major electron scattering mechanisms in tungsten (W) are evaluated using a combination of first-principles density functional theory, a Non-Equilibrium Green's Function formalism, and thin film Kelvin 4-point sheet resistance measurements. The impact of grain boundary scattering is found to be roughly an order of magnitude larger than the impact of defect scattering. Ab initio simulations predict average grain boundary reflection coefficients for a number of twin grain boundaries to lie in the range r = 0.47 to r = 0.62, while experimental data can be fit to the empirical Mayadas-Schatzkes model with a comparable but slightly larger value of r = 0.69. The experimental and simulation data for grain boundary resistivity as a function of grain size show excellent agreement. These results provide crucial insights for understanding the impact of scaling of W-based contacts between active devices and back-end-of-line interconnects in next-generation semiconductor technology.

Rotation of a Single Acetylene Molecule on Cu(001) by Tunneling Electrons in STM

NASA Astrophysics Data System (ADS)

Shchadilova, Yulia E.; Tikhodeev, Sergei G.; Paulsson, Magnus; Ueba, Hiromu

2013-11-01

We study the elementary processes behind one of the pioneering works on scanning tunneling microscope controlled reactions of single molecules [Stipe et al., Phys. Rev. Lett. 81, 1263 (1998)]. Using the Keldysh-Green function approach for the vibrational generation rate in combination with density functional theory calculations to obtain realistic parameters we reproduce the experimental rotation rate of an acetylene molecule on a Cu(100) surface as a function of bias voltage and tunneling current. This combined approach allows us to identify the reaction coordinate mode of the acetylene rotation and its anharmonic coupling with the C-H stretch mode. We show that three different elementary processes, the excitation of C-H stretch, the overtone ladder climbing of the hindered rotational mode, and the combination band excitation together explain the rotation of the acetylene molecule on Cu(100).

Two-time quantum transport and quantum diffusion.

PubMed

Kleinert, P

2009-05-01

Based on the nonequilibrium Green's function technique, a unified theory is developed that covers quantum transport and quantum diffusion in bulk semiconductors on the same footing. This approach, which is applicable to transport via extended and localized states, extends previous semiphenomenological studies and puts them on a firm microscopic basis. The approach is sufficiently general and applies not only to well-studied quantum-transport problems, but also to models, in which the Hamiltonian does not commute with the dipole operator. It is shown that even for the unified treatment of quantum transport and quantum diffusion in homogeneous systems, all quasimomenta of the carrier distribution function are present and fulfill their specific function. Particular emphasis is put on the double-time nature of quantum kinetics. To demonstrate the existence of robust macroscopic transport effects that have a true double-time character, a phononless steady-state current is identified that appears only beyond the generalized Kadanoff-Baym ansatz.

Negative differential resistance and switch behavior of T-BxNy (x, y = 5, 6, 11) molecular junctions

NASA Astrophysics Data System (ADS)

Wang, Shi-Liang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Xin, Jian-Guo

2017-05-01

The electronic transport properties of T-BxNy (x, y = 5, 6, 11) molecular junction are investigated based on first-principle density functional theory and non-equilibrium Green's function method. Strong negative differential resistance (NDR) behavior is observed for T-B5N6 molecule under negative and positive bias voltages, with an obvious switch effect for T-B6N5. However, only small NDR is shown for the complex of the two molecules. The projected device density of states, the spatial distribution of molecular orbitals, and the effect of transmission spectra under various bias voltages on the electronic transport properties are analyzed. The obvious effect of bias voltage on the changes in the electronic distribution of frontier molecular orbitals is responsible for the NDR or switch behavior. Therefore, different functional molecular devices can be obtained with different structures of T-BxNy.

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

NASA Astrophysics Data System (ADS)

Barkeshli, Sina

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

The evolution of blue-greens and the origins of chloroplasts

NASA Technical Reports Server (NTRS)

Schwartz, R. M.; Dayhoff, M. O.

1981-01-01

All of the available molecular data support the theory that the chloroplasts of eukaryote cells were originally free-living blue-greens. Of great interest is what the relationships are between contemporary types of blue-greens and eukaryote chloroplasts and whether the chloroplasts of the various eukaryotes are the result of one or more than one symbiosis. By combining information from phylogenetic trees based on cytochrome c6 and 2Fe-2S ferredoxin sequences, it is shown that the chloroplasts of a number of eukaryote algae as well as the protist Euglena are polyphyletic; the chloroplasts of green algae and the higher plants may be the result of a single symbiosis.

Computation of Nonlinear Hydrodynamic Loads on Floating Wind Turbines Using Fluid-Impulse Theory: Preprint

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

Kok Yan Chan, G.; Sclavounos, P. D.; Jonkman, J.

2015-04-02

A hydrodynamics computer module was developed for the evaluation of the linear and nonlinear loads on floating wind turbines using a new fluid-impulse formulation for coupling with the FAST program. The recently developed formulation allows the computation of linear and nonlinear loads on floating bodies in the time domain and avoids the computationally intensive evaluation of temporal and nonlinear free-surface problems and efficient methods are derived for its computation. The body instantaneous wetted surface is approximated by a panel mesh and the discretization of the free surface is circumvented by using the Green function. The evaluation of the nonlinear loadsmore » is based on explicit expressions derived by the fluid-impulse theory, which can be computed efficiently. Computations are presented of the linear and nonlinear loads on the MIT/NREL tension-leg platform. Comparisons were carried out with frequency-domain linear and second-order methods. Emphasis was placed on modeling accuracy of the magnitude of nonlinear low- and high-frequency wave loads in a sea state. Although fluid-impulse theory is applied to floating wind turbines in this paper, the theory is applicable to other offshore platforms as well.« less

Context effects in a temporal discrimination task" further tests of the Scalar Expectancy Theory and Learning-to-Time models.

PubMed

Arantes, Joana; Machado, Armando

2008-07-01

Pigeons were trained on two temporal bisection tasks, which alternated every two sessions. In the first task, they learned to choose a red key after a 1-s signal and a green key after a 4-s signal; in the second task, they learned to choose a blue key after a 4-s signal and a yellow key after a 16-s signal. Then the pigeons were exposed to a series of test trials in order to contrast two timing models, Learning-to-Time (LeT) and Scalar Expectancy Theory (SET). The models made substantially different predictions particularly for the test trials in which the sample duration ranged from 1 s to 16 s and the choice keys were Green and Blue, the keys associated with the same 4-s samples: LeT predicted that preference for Green should increase with sample duration, a context effect, but SET predicted that preference for Green should not vary with sample duration. The results were consistent with LeT. The present study adds to the literature the finding that the context effect occurs even when the two basic discriminations are never combined in the same session.

Influence factors and prediction of stormwater runoff of urban green space in Tianjin, China: laboratory experiment and quantitative theory model.

PubMed

Yang, Xu; You, Xue-Yi; Ji, Min; Nima, Ciren

2013-01-01

The effects of limiting factors such as rainfall intensity, rainfall duration, grass type and vegetation coverage on the stormwater runoff of urban green space was investigated in Tianjin. The prediction equation of stormwater runoff was established by the quantitative theory with the lab experimental data of soil columns. It was validated by three field experiments and the relative errors between predicted and measured stormwater runoff are 1.41, 1.52 and 7.35%, respectively. The results implied that the prediction equation could be used to forecast the stormwater runoff of urban green space. The results of range and variance analysis indicated the sequence order of limiting factors is rainfall intensity > grass type > rainfall duration > vegetation coverage. The least runoff of green land in the present study is the combination of rainfall intensity 60.0 mm/h, duration 60.0 min, grass Festuca arundinacea and vegetation coverage 90.0%. When the intensity and duration of rainfall are 60.0 mm/h and 90.0 min, the predicted volumetric runoff coefficient is 0.23 with Festuca arundinacea of 90.0% vegetation coverage. The present approach indicated that green space is an effective method to reduce stormwater runoff and the conclusions are mainly applicable to Tianjin and the semi-arid areas with main summer precipitation and long-time interval rainfalls.

Green Building Implementation at Schools in North Sulawesi, Indonesia

NASA Astrophysics Data System (ADS)

Harimu, D. A. J.; Tumanduk, M. S. S. S.

2018-02-01

This research aims at investigating the green building implementation at schools in North Sulawesi, Indonesia; and to analysis the relationship between implementation of green building concept at school with students’ green behaviour. This research is Survey Research with quantitative descriptive method. The analysis unit is taken purposively, that is school that had been implemented the green building concept, Manado’s 3rd Public Vocational High School, Lokon High School at Tomohon, Manado Independent School at North Minahasa, and Tondano’s 3rd Public Vocational High School. Data collecting is acquired by observation and questionnaire. The Assessment Criteria of green building on Analysis Unit, is taken from Greenship Existing Building ver 1. There are 4 main points that being assessed, which are Energy Conservation and Efficiency; Water Conservation; Indoor Health and Comfort; Waste Managerial. The Analysis technique used in this research is the simple regression analysis. The result of the research shows that there is a significant relation between green building implementation at school and students’ green behavior. The result is accordance with the Gesalts Psychologist theories, that architecture can change the user’s behaviour.

Introduction to TAFI - A Matlab® toolbox for analysis of flexural isostasy

NASA Astrophysics Data System (ADS)

Jha, S.; Harry, D. L.; Schutt, D.

2016-12-01

The isostatic response of vertical tectonic loads emplaced on thin elastic plates overlying inviscid substrate and the corresponding gravity anomalies are commonly modeled using well established theories and methodologies of flexural analysis. However, such analysis requires some mathematical and coding expertise on part of users. With that in mind, we designed a new interactive Matlab® toolbox called Toolbox for Analysis of Flexural Isostasy (TAFI). TAFI allows users to create forward models (2-D and 3-D) of flexural deformation of the lithosphere and resulting gravity anomaly. TAFI computes Green's Functions for flexure of the elastic plate subjected to point or line loads, and analytical solution for harmonic loads. Flexure due to non-impulsive, distributed 2-D or 3-D loads are computed by convolving the appropriate Green's function with a user-supplied spatially discretized load function. The gravity anomaly associated with each density interface is calculated by using the Fourier Transform of flexural deflection of these interfaces and estimating the gravity in the wavenumber domain. All models created in TAFI are based on Matlab's intrinsic functions and do not require any specialized toolbox, function or library except those distributed with TAFI. Modeling functions within TAFI can be called from Matlab workspace, from within user written programs or from the TAFI's graphical user interface (GUI). The GUI enables the user to model the flexural deflection of lithosphere interactively, enabling real time comparison of model fit with observed data constraining the flexural deformation and gravity, facilitating rapid search for best fitting flexural model. TAFI is a very useful teaching and research tool and have been tested rigorously in graduate level teaching and basic research environment.

Indocyanine green. Its use as an early indicator of hepatic dysfunction following injury in man.

PubMed

Gottlieb, M E; Stratton, H H; Newell, J C; Shah, D M

1984-03-01

To evaluate hepatic function, the kinetics of indocyanine green clearance were studied in seven injured patients with hepatic venous catheters. Indocyanine green clearance after a bolus injection of 20 mg was relatively monoexponential on the first day after injury. Following this, a second slower compartment of indocyanine green clearance was uniformly evident, becoming most prominent around the fourth day after injury. Indocyanine green clearance again became more uniform as recovery continued. Fractional indocyanine green extraction ten minutes after injection decreased from 0.9 on the first day after injury to 0.2 three days later, and then returned to 0.7 on the seventh day after injury. These decreases in indocyanine green clearance preceded an increase in total serum bilirubin concentration to a mean value of 1.9 mg/dL. Indocyanine green clearance was thus found to be an early and sensitive indicator of impaired hepatic function.

Point force and point electric charge applied to the boundary of three-dimensional anisotropic piezoelectric solid

DOE PAGES

Borovikov, V. A.; Kalinin, S. V.; Khavin, Yu.; ...

2015-08-19

We derive the Green's functions for a three-dimensional semi-infinite fully anisotropic piezoelectric material using the plane wave theory method. The solution gives the complete set of electromechanical fields due to an arbitrarily oriented point force and a point electric charge applied to the boundary of the half-space. Moreover, the solution constitutes generalization of Boussinesq's and Cerruti's problems of elastic isotropy for the anisotropic piezoelectric materials. On the example of piezoceramics PZT-6B, the present results are compared with the previously obtained solution for the special case of transversely isotropic piezoelectric solid subjected to the same boundary condition.

Coherent tools for physics-based simulation and characterization of noise in semiconductor devices oriented to nonlinear microwave circuit CAD

NASA Astrophysics Data System (ADS)

Riah, Zoheir; Sommet, Raphael; Nallatamby, Jean C.; Prigent, Michel; Obregon, Juan

2004-05-01

We present in this paper a set of coherent tools for noise characterization and physics-based analysis of noise in semiconductor devices. This noise toolbox relies on a low frequency noise measurement setup with special high current capabilities thanks to an accurate and original calibration. It relies also on a simulation tool based on the drift diffusion equations and the linear perturbation theory, associated with the Green's function technique. This physics-based noise simulator has been implemented successfully in the Scilab environment and is specifically dedicated to HBTs. Some results are given and compared to those existing in the literature.

Vibrational properties of gold nanoparticles obtained by green synthesis

NASA Astrophysics Data System (ADS)

Alvarez, Ramón A. B.; Cortez-Valadez, M.; Bueno, L. Oscar Neira; Britto Hurtado, R.; Rocha-Rocha, O.; Delgado-Beleño, Y.; Martinez-Nuñez, C. E.; Serrano-Corrales, Luis Ivan; Arizpe-Chávez, H.; Flores-Acosta, M.

2016-10-01

This study reports the synthesis and characterization of gold nanoparticles through an ecological method to obtain nanostructures from the extract of the plant Opuntia ficus-indica. Colloidal nanoparticles show sizes that vary between 10-20 nm, and present various geometric morphologies. The samples were characterized through optical absorption, Raman Spectroscopy and Transmission Electron Microscopy (TEM). Additionally, low energy metallic clusters of Aun (n=2-20 atoms) were modeled by computational quantum chemistry. The theoretical results were obtained with Density Functional Theory (DFT). The predicted results of Au clusters show a tendency and are correlated with the experimental results concerning the optical absorption bands and Raman spectroscopy in gold nanoparticles.

Sensitivity analysis of discrete structural systems: A survey

NASA Technical Reports Server (NTRS)

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

1984-01-01

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

Nonequilibrium itinerant-electron magnetism: A time-dependent mean-field theory

NASA Astrophysics Data System (ADS)

Secchi, A.; Lichtenstein, A. I.; Katsnelson, M. I.

2016-08-01

We study the dynamical magnetic susceptibility of a strongly correlated electronic system in the presence of a time-dependent hopping field, deriving a generalized Bethe-Salpeter equation that is valid also out of equilibrium. Focusing on the single-orbital Hubbard model within the time-dependent Hartree-Fock approximation, we solve the equation in the nonequilibrium adiabatic regime, obtaining a closed expression for the transverse magnetic susceptibility. From this, we provide a rigorous definition of nonequilibrium (time-dependent) magnon frequencies and exchange parameters, expressed in terms of nonequilibrium single-electron Green's functions and self-energies. In the particular case of equilibrium, we recover previously known results.

Solutions of the Helmholtz equation with boundary conditions for force-free magnetic fields

NASA Technical Reports Server (NTRS)

Rasband, S. N.; Turner, L.

1981-01-01

It is shown that the solution, with one ignorable coordinate, for the Taylor minimum energy state (resulting in a force-free magnetic field) in either a straight cylindrical or a toroidal geometry with arbitrary cross section can be reduced to the solution of either an inhomogeneous Helmholtz equation or a Grad-Shafranov equation with simple boundary conditions. Standard Green's function theory is, therefore, applicable. Detailed solutions are presented for the Taylor state in toroidal and cylindrical domains having a rectangular cross section. The focus is on solutions corresponding to the continuous eigenvalue spectra. Singular behavior at 90 deg corners is explored in detail.

Spatial resolution of the electrical conductance of ionic fluids using a Green-Kubo method.

PubMed

Jones, R E; Ward, D K; Templeton, J A

2014-11-14

We present a Green-Kubo method to spatially resolve transport coefficients in compositionally heterogeneous mixtures. We develop the underlying theory based on well-known results from mixture theory, Irving-Kirkwood field estimation, and linear response theory. Then, using standard molecular dynamics techniques, we apply the methodology to representative systems. With a homogeneous salt water system, where the expectation of the distribution of conductivity is clear, we demonstrate the sensitivities of the method to system size, and other physical and algorithmic parameters. Then we present a simple model of an electrochemical double layer where we explore the resolution limit of the method. In this system, we observe significant anisotropy in the wall-normal vs. transverse ionic conductances, as well as near wall effects. Finally, we discuss extensions and applications to more realistic systems such as batteries where detailed understanding of the transport properties in the vicinity of the electrodes is of technological importance.

Associations of Cognitive Function Scores with Carbon Dioxide, Ventilation, and Volatile Organic Compound Exposures in Office Workers: A Controlled Exposure Study of Green and Conventional Office Environments.

PubMed

Allen, Joseph G; MacNaughton, Piers; Satish, Usha; Santanam, Suresh; Vallarino, Jose; Spengler, John D

2016-06-01

The indoor built environment plays a critical role in our overall well-being because of both the amount of time we spend indoors (~90%) and the ability of buildings to positively or negatively influence our health. The advent of sustainable design or green building strategies reinvigorated questions regarding the specific factors in buildings that lead to optimized conditions for health and productivity. We simulated indoor environmental quality (IEQ) conditions in "Green" and "Conventional" buildings and evaluated the impacts on an objective measure of human performance: higher-order cognitive function. Twenty-four participants spent 6 full work days (0900-1700 hours) in an environmentally controlled office space, blinded to test conditions. On different days, they were exposed to IEQ conditions representative of Conventional [high concentrations of volatile organic compounds (VOCs)] and Green (low concentrations of VOCs) office buildings in the United States. Additional conditions simulated a Green building with a high outdoor air ventilation rate (labeled Green+) and artificially elevated carbon dioxide (CO2) levels independent of ventilation. On average, cognitive scores were 61% higher on the Green building day and 101% higher on the two Green+ building days than on the Conventional building day (p < 0.0001). VOCs and CO2 were independently associated with cognitive scores. Cognitive function scores were significantly better under Green+ building conditions than in the Conventional building conditions for all nine functional domains. These findings have wide-ranging implications because this study was designed to reflect conditions that are commonly encountered every day in many indoor environments. Allen JG, MacNaughton P, Satish U, Santanam S, Vallarino J, Spengler JD. 2016. Associations of cognitive function scores with carbon dioxide, ventilation, and volatile organic compound exposures in office workers: a controlled exposure study of green and conventional office environments. Environ Health Perspect 124:805-812; http://dx.doi.org/10.1289/ehp.1510037.

Kondo Effect in Dirac Systems

NASA Astrophysics Data System (ADS)

Yanagisawa, Takashi

2015-07-01

We investigate the Kondo effect in Dirac systems, where Dirac electrons interact with the localized spin via the s-d exchange coupling. The Dirac electron in solid state has the linear dispersion and is described typically by the Hamiltonian such as Hk = vk · σ for the wave number k where σj are Pauli matrices. We derived the formula of the Kondo temperature TK by means of the Green's function theory for small J. The TK is determined from a singularity of Green's functions in the form TK ≃ bar{D}exp ( - const./ρ |J|) when the exchange coupling |J| is small where bar{D} = D/√{1 + D2/(2μ )2} for a cutoff D and ρ is the density of states at the Fermi surface. When |μ| ≪ D, TK is proportional to |μ|: TK ≃ |μ| exp(-const./ρ|J|). The Kondo screening will, however, disappear when the Fermi surface shrinks to a point called the Dirac point, that is, TK vanishes when the chemical potential μ is just at the Dirac point. The resistivity and the specific heat exhibit a log-T singularity in the range TK < T ≪ |μ|/kB. Instead, for T ˜ O(|μ|) or T > |μ|, they never show log-T.

Active probing of cloud multiple scattering, optical depth, vertical thickness, and liquid water content using wide-angle imaging lidar

NASA Astrophysics Data System (ADS)

Love, Steven P.; Davis, Anthony B.; Rohde, Charles A.; Tellier, Larry; Ho, Cheng

2002-09-01

At most optical wavelengths, laser light in a cloud lidar experiment is not absorbed but merely scattered out of the beam, eventually escaping the cloud via multiple scattering. There is much information available in this light scattered far from the input beam, information ignored by traditional 'on-beam' lidar. Monitoring these off-beam returns in a fully space- and time-resolved manner is the essence of our unique instrument, Wide Angle Imaging Lidar (WAIL). In effect, WAIL produces wide-field (60-degree full-angle) 'movies' of the scattering process and records the cloud's radiative Green functions. A direct data product of WAIL is the distribution of photon path lengths resulting from multiple scattering in the cloud. Following insights from diffusion theory, we can use the measured Green functions to infer the physical thickness and optical depth of the cloud layer, and, from there, estimate the volume-averaged liquid water content. WAIL is notable in that it is applicable to optically thick clouds, a regime in which traditional lidar is reduced to ceilometry. Here we present recent WAIL data on various clouds and discuss the extension of WAIL to full diurnal monitoring by means of an ultra-narrow magneto-optic atomic line filter for daytime measurements.

Theory and simulation of time-fractional fluid diffusion in porous media

NASA Astrophysics Data System (ADS)

Carcione, José M.; Sanchez-Sesma, Francisco J.; Luzón, Francisco; Perez Gavilán, Juan J.

2013-08-01

We simulate a fluid flow in inhomogeneous anisotropic porous media using a time-fractional diffusion equation and the staggered Fourier pseudospectral method to compute the spatial derivatives. A fractional derivative of the order of 0 < ν < 2 replaces the first-order time derivative in the classical diffusion equation. It implies a time-dependent permeability tensor having a power-law time dependence, which describes memory effects and accounts for anomalous diffusion. We provide a complete analysis of the physics based on plane waves. The concepts of phase, group and energy velocities are analyzed to describe the location of the diffusion front, and the attenuation and quality factors are obtained to quantify the amplitude decay. We also obtain the frequency-domain Green function. The time derivative is computed with the Grünwald-Letnikov summation, which is a finite-difference generalization of the standard finite-difference operator to derivatives of fractional order. The results match the analytical solution obtained from the Green function. An example of the pressure field generated by a fluid injection in a heterogeneous sandstone illustrates the performance of the algorithm for different values of ν. The calculation requires storing the whole pressure field in the computer memory since anomalous diffusion ‘recalls the past’.

Modeling the Charge Transport in Graphene Nano Ribbon Interfaces for Nano Scale Electronic Devices

NASA Astrophysics Data System (ADS)

Kumar, Ravinder; Engles, Derick

2015-05-01

In this research work we have modeled, simulated and compared the electronic charge transport for Metal-Semiconductor-Metal interfaces of Graphene Nano Ribbons (GNR) with different geometries using First-Principle calculations and Non-Equilibrium Green's Function (NEGF) method. We modeled junctions of Armchair GNR strip sandwiched between two Zigzag strips with (Z-A-Z) and Zigzag GNR strip sandwiched between two Armchair strips with (A-Z-A) using semi-empirical Extended Huckle Theory (EHT) within the framework of Non-Equilibrium Green Function (NEGF). I-V characteristics of the interfaces were visualized for various transport parameters. The distinct changes in conductance and I-V curves reported as the Width across layers, Channel length (Central part) was varied at different bias voltages from -1V to 1 V with steps of 0.25 V. From the simulated results we observed that the conductance through A-Z-A graphene junction is in the range of 10-13 Siemens whereas the conductance through Z-A-Z graphene junction is in the range of 10-5 Siemens. These suggested conductance controlled mechanisms for the charge transport in the graphene interfaces with different geometries is important for the design of graphene based nano scale electronic devices like Graphene FETs, Sensors.

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

NASA Astrophysics Data System (ADS)

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

2012-08-01

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

A General Theory of Unsteady Compressible Potential Aerodynamics

NASA Technical Reports Server (NTRS)

Morino, L.

1974-01-01

The general theory of potential aerodynamic flow around a lifting body having arbitrary shape and motion is presented. By using the Green function method, an integral representation for the potential is obtained for both supersonic and subsonic flow. Under small perturbation assumption, the potential at any point, P, in the field depends only upon the values of the potential and its normal derivative on the surface, sigma, of the body. Hence, if the point P approaches the surface of the body, the representation reduces to an integro-differential equation relating the potential and its normal derivative (which is known from the boundary conditions) on the surface sigma. For the important practical case of small harmonic oscillation around a rest position, the equation reduces to a two-dimensional Fredholm integral equation of second-type. It is shown that this equation reduces properly to the lifting surface theories as well as other classical mathematical formulas. The question of uniqueness is examined and it is shown that, for thin wings, the operator becomes singular as the thickness approaches zero. This fact may yield numerical problems for very thin wings.

Theory of Intrinsic Spin Torque Due to Interface Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Chshiev, Mairbek; Butler, William; Mryasov, Oleg

2014-03-01

The effect of intrinsic spin torque due to spin-orbit coupling (SOC) at the interface between thin ferromagnetic film and non-magnetic metal has attracted significant fundamental and applied research interest. We report quantum theory of SOC driven spin torque (SOT) within the Rashba model of SOC and two-band tight binding (TB) Hamiltonian including s-d exchange interactions (J). We employ the non-equilibrium Green Function formalism and find that SOT to the first order in SOC has symmetry consistent with the earlier quasi-classical diffusive theory. An obvious benefit of the proposed approach is the expression for the SOT given in terms of TB parameters which enables a physically transparent analysis of the dependencies of SOT on material specific parameters such as Rashba SOC constant, hopping integral, Fermi level and J. On the basis of analytical and numerical results we discuss trends in strength of SOT and its correlation with the Spin Hall conductivity. This work was supported in part by C-SPIN, STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

Elementary Introduction to the Green's Function

ERIC Educational Resources Information Center

Whitten, R. C.; McCormick, P. T.

1975-01-01

Presents a technique, using the method of variation of parameters for solving differential equations, for introducing Green's function early in an undergraduate curriculum. Presents various examples. (Author/MLH)

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

NASA Astrophysics Data System (ADS)

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

2011-12-01

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

Nonlinear and Nonequilibrium Spin Injection in Magnetic Tunneling Junctions

NASA Astrophysics Data System (ADS)

Guo, Hong

2007-03-01

Quantitative analysis of charge and spin quantum transport in spintronic devices requires an atomistic first principles approach that can handle nonlinear and nonequilibrium transport conditions. We have developed an approach for this purpose based on real space density functional theory (DFT) carried out within the Keldysh nonequilibrium Green's function formalism (NEGF). We report theoretical analysis of nonlinear and nonequilibrium spin injection and quantum transport in Fe/MgO/Fe trilayer structures as a function of external bias voltage. Devices with well relaxed atomic structures and with FeO oxidization layers are investigated as a function of external bias voltage. We also report calculations of nonequilibrium spin injection into molecular layers and graphene. Comparisons to experimental data will be presented. Work in collaborations with: Derek Waldron, Vladimir Timochevski (McGill University); Ke Xia (Institute of Physics, Chinese Academy of Science, Beijing, China); Eric Zhu, Jian Wang (University of Hong Kong); Paul Haney, and Allan MacDonald (University of Texas at Austin).

Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

NASA Astrophysics Data System (ADS)

Bagherzadeh-Nobari, S.; Hosseini-Istadeh, K.; Kalantarinejad, R.; Elahi, S. M.; Shokri, A. A.

2018-03-01

Our aim is to study theoretically, the sensitivity of a hydrogen sulfide gas sensor, with regard to electrical conductance behavior. Our senor consists of a semiconductor single-wall carbon nanotube (SWCNT), functionalized with palladium nanoclusters, sandwiched between two gold electrodes. Initially, we have computed the optimized structure of the sensor, via molecular dynamic simulations. Then by using non-equilibrium Green's function method, combined with density functional theory, the electronic and transport properties of the sensor were calculated, and compared before and after adsorption of H2S gas, at different bias voltages. The highest sensitivity is achieved at 40 mV bias voltage. In this bias voltage, H2S gas adsorption causes a significant decrease of current, because as a result of charge transfer from the CNT and palladium nanoclusters, to H2S gas, majority carriers (electrons) decrease. The results show that CNT decorated with palladium nanoclusters can be a promising candidate in gas-sensorics.

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

PubMed

Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

2016-08-09

The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

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

USGS Publications Warehouse

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

2009-01-01

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

The Powdering Process with a Set of Ceramic Mills for Green Tea Promoted Catechin Extraction and the ROS Inhibition Effect.

PubMed

Fujioka, Kouki; Iwamoto, Takeo; Shima, Hidekazu; Tomaru, Keiko; Saito, Hideki; Ohtsuka, Masaki; Yoshidome, Akihiro; Kawamura, Yuri; Manome, Yoshinobu

2016-04-11

For serving green tea, there are two prominent methods: steeping the leaf or the powdered leaf (matcha style) in hot water. The purpose of the present study was to reveal chemical and functional differences before and after the powdering process of green tea leaf, since powdered green tea may contribute to expanding the functionality because of the different ingesting style. In this study, we revealed that the powdering process with a ceramic mill and stirring in hot water increased the average extracted concentration of epigallocatechin gallate (EGCG) by more than three times compared with that in leaf tea using high-performance liquid chromatography (HPLC) and liquid chromatography-tandem mass Spectrometry (LC-MS/MS) analyses. Moreover, powdered green tea has a higher inhibition effect of reactive oxygen species (ROS) production in vitro compared with the same amount of leaf tea. Our data suggest that powdered green tea might have a different function from leaf tea due to the higher catechin contents and particles.

Brazilian Green Propolis Improves Antioxidant Function in Patients with Type 2 Diabetes Mellitus.

PubMed

Zhao, Liting; Pu, Lingling; Wei, Jingyu; Li, Jinghua; Wu, Jianquan; Xin, Zhonghao; Gao, Weina; Guo, Changjiang

2016-05-13

Propolis contains a variety of bioactive components and possesses many biological properties. This study was designed to evaluate potential effects of Brazilian green propolis on glucose metabolism and antioxidant function in patients with type 2 diabetes mellitus (T2DM). In the 18-week randomized controlled study, enrolled patients with T2DM were randomly assigned to Brazilian green propolis group (900 mg/day) (n = 32) and control group (n = 33). At the end of the study, no significant difference was found in serum glucose, glycosylated hemoglobin, insulin, aldose reductase or adiponectin between the two groups. However, serum GSH and total polyphenols were significantly increased, and serum carbonyls and lactate dehydrogenase activity were significantly reduced in the Brazilian green propolis group. Serum TNF-α was significantly decreased, whereas serum IL-1β and IL-6 were significantly increased in the Brazilian green propolis group. It is concluded that Brazilian green propolis is effective in improving antioxidant function in T2DM patients.

Efficiency optimization of a fast Poisson solver in beam dynamics simulation

NASA Astrophysics Data System (ADS)

Zheng, Dawei; Pöplau, Gisela; van Rienen, Ursula

2016-01-01

Calculating the solution of Poisson's equation relating to space charge force is still the major time consumption in beam dynamics simulations and calls for further improvement. In this paper, we summarize a classical fast Poisson solver in beam dynamics simulations: the integrated Green's function method. We introduce three optimization steps of the classical Poisson solver routine: using the reduced integrated Green's function instead of the integrated Green's function; using the discrete cosine transform instead of discrete Fourier transform for the Green's function; using a novel fast convolution routine instead of an explicitly zero-padded convolution. The new Poisson solver routine preserves the advantages of fast computation and high accuracy. This provides a fast routine for high performance calculation of the space charge effect in accelerators.

Evaluation System and Implementation Countermeasure of Automobile Green Maintenance

NASA Astrophysics Data System (ADS)

Zhang, Fei; Xie, Xinxin; Yan, Chaoyong

2018-01-01

Green maintenance research is in the beginning of our country, the work is being explored. Based on the existing research results at home and abroad, this paper learns and draws lessons from the experiences and lessons of foreign advanced countries and domestic advanced enterprises. In the face of the challenges brought by economic development and energy saving and emission reduction, this paper discusses the green maintenance theory and security system, And the research status of green maintenance content and system at home and abroad, through the deletion and selection of green maintenance index, through the AHP method to determine the green evaluation criteria, and the introduction of C equivalent evaluation system, the use of fuzzy synthesis Evaluation method to build a green maintenance evaluation model, and the actual validation, put forward the implementation of green maintenance feasibility programs and related security recommendations, vehicle maintenance enterprises to carry out green maintenance, improve business efficiency and reduce environmental management costs to provide theoretical basis. And to achieve effective reduction of environmental pollution, reduce maintenance costs of the target, a reasonable promotion of maintenance and environmental protection and sustainable development. Promote green maintenance from research to practice, from the laboratory to the maintenance of enterprises, from the pilot to the overall development and transformation.

Temporal evolution of the Green's function reconstruction in the seismic coda

NASA Astrophysics Data System (ADS)

Clerc, V.; Roux, P.; Campillo, M.

2013-12-01

In presence of multiple scattering, the wavefield evolves towards an equipartitioned state, equivalent to ambient noise. CAMPILLO and PAUL (2003) reconstructed the surface wave part of the Green's function between three pairs of stations in Mexico. The data indicate that the time asymmetry between causal and acausal part of the Green's function is less pronounced when the correlation is performed in the later windows of the coda. These results on the correlation of diffuse waves provide another perspective on the reconstruction of Green function which is independent of the source distribution and which suggests that if the time of observation is long enough, a single source could be sufficient. The paper by ROUX et al. (2005) provides a theoretical frame for the reconstruction of the Green's function in a homogeneous middle. In a multiple scattering medium with a single source, scatterers behave as secondary sources according to the Huygens principle. Coda waves are relevant to multiple scattering, a regime which can be approximated by diffusion for long lapse times. We express the temporal evolution of the correlation function between two receivers as a function of the secondary sources. We are able to predict the effect of the persistence of the net flux of energy observed by CAMPILLO and PAUL (2003) in numerical simulations. This method is also effective in order to retrieve the scattering mean free path. We perform a partial reconstruction of the Green's function in a strongly scattering medium in numerical simulations. The prediction of the flux asymmetry allows defining the parts of the coda providing the same information as ambient noise cross correlation.

Estimates of green tensors for certain boundary value problems

NASA Technical Reports Server (NTRS)

Solonnikov, V.

1988-01-01

Consider the first boundary value problem for a stationary Navier-Stokes system in a bounded three-dimensional region Omega with the boundary S: delta v = grad p+f, div v=0, v/s=0. Odqvist (1930) developed the potential theory and formulated the Green tensor for the above problem. The basic singular solution used by Odqvist to express the Green tensor is given. A theorem generalizing his results is presented along with four associated theorems. A specific problem associated with the study of the differential properties of the solution of stationary problems of magnetohydrodynamics is examined.

Reported Knowledge and Management of Acute Low Back Pain by United States Army Nurse Practitioners as Compared to Clinical Practice Guidelines Published by the Agency for Health Care Policy and Research

DTIC Science & Technology

1999-05-01

learning theory is cited as the foundation for their proposed evidence - based medicine curriculum. The authors selected adult learning theory for this...North America, 22: 263-271. Green, M. & Ellis, P. (1997, December). Impact of an evidence - based medicine curriculum based on adult learning theory

Application of microencapsulation for the safe delivery of green tea polyphenols in food systems: Review and recent advances.

PubMed

Massounga Bora, Awa Fanny; Ma, Shaojie; Li, Xiaodong; Liu, Lu

2018-03-01

Green tea has been associated with the prevention and reduction of a wide range of severe health conditions such as cancer, immune, and cardiovascular diseases. The health benefits associated with green tea consumption have been predominantly attributed to green tea polyphenols. The functional properties of green tea polyphenols are mainly anti-oxidative, antimutagenic, anticarcinogenic, anti-microbial, etc. These excellent properties have recently gained considerable attention in the food industry. However, their application is limited by their sensitivity to factors like temperature, light, pH, oxygen, etc. More, studies have reported the occurrence of unpleasant taste and color transfer during food processing. Lastly, the production of functional food requires to maintain the stability, bioactivity, and bioavailability of the active compounds. To tackle these obstacles, technological approaches like microencapsulation have been developed and applied for the formulation of green tea-enriched food products. The present review discusses the novelty in microencapsulation techniques for the safe delivery of green tea polyphenols in food matrices. After a literature on the green tea polyphenols composition, and their health attributes, the encapsulation methods and the coating materials are presented. The application of green tea encapsulates in food matrices as well as their effect on food functional and sensory properties are also discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Quasiclassical Eilenberger theory of the topological proximity effect in a superconducting nanowire

NASA Astrophysics Data System (ADS)

Stanev, Valentin; Galitski, Victor

2014-05-01

We use the quasiclassical Eilenberger theory to study the topological superconducting proximity effects between a segment of a nanowire with a p-wave order parameter and a metallic segment. This model faithfully represents key qualitative features of an experimental setup, where only a part of a nanowire is in immediate contact with a bulk superconductor, inducing topological superconductivity. It is shown that the Eilenberger equations represent a viable alternative to the Bogoliubov-de Gennes theory of the topological superconducting heterostructures and provide a much simpler quantitative description of some observables. For our setup, we obtain exact analytical solutions for the quasiclassical Green's functions and the density of states as a function of position and energy. The correlations induced by the boundary involve terms associated with both p-wave and odd-frequency pairing, which are intertwined and contribute to observables on an equal footing. We recover the signatures of the standard Majorana mode near the end of the superconducting segment, but find no such localized mode induced in the metallic segment. Instead, the zero-bias feature is spread out across the entire metallic part in accordance with the previous works. In shorter wires, the Majorana mode and delocalized peak split up away from zero energy. For long metallic segments, nontopological Andreev bound states appear and eventually merge together, giving rise to a gapless superconductor.

Investigation of Transport Parameters of Graphene-Based Nanostructures

NASA Astrophysics Data System (ADS)

Sergeyev, D. M.; Shunkeyev, K. Sh.

2018-03-01

The paper presents results of computer simulation of the main transport parameters of nanostructures obtained through the row-by-row removal of carbon atoms from graphene ribbon. Research into the electrical parameters is carried out within the density functional theory using the non-equilibrium Green functions in the local-density approximation. Virtual NanoLab based on Atomistix ToolKit is used to construct structures and analyze simulation results. Current-voltage characteristics, differential conductivity and transmittance spectra of nanostructures are calculated at different values of bias voltage. It is found that there is a large region of negative differential resistance in current-voltage characteristics of nanostructures caused by resonant tunneling of quasi-particles. Differential (dI/dV) characteristic also has similar changes. The obtained results can be useful for building novel electronic devices in the field of nanoelectronics.

Tuning negative differential resistance in single-atomic layer boron-silicon sheets

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

Zhou, Ming-Yue; Liu, Chun-Sheng, E-mail: csliu@njupt.edu.cn, E-mail: yanxh@njupt.edu.cn; Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province, Nanjing 210023, Jiangsu

2015-03-21

Using density functional theory and nonequilibrium Green's function formalism for quantum transport calculation, we have quantified the ballistic transport properties along different directions in two-dimensional boron-silicon (B-Si) compounds, as well as the current response to bias voltage. The conductance of the most B-Si devices is higher than the conductance of one-atom-thick boron and silicene. Furthermore, the negative differential resistance phenomenon can be found at certain B-Si stoichiometric composition, and it occurs at various bias voltages. Also, the peak-to-valley ratio is sensitive to the B-Si composition and dependent of the direction considered for B-Si monolayers. The present findings could be helpfulmore » for applications of the single-atomic layer B-Si sheets in the field of semiconductor devices or low-dimensional electronic devices.« less

Efficient spin filter and spin valve in a single-molecule magnet Fe{sub 4} between two graphene electrodes

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

Zu, Feng-Xia; School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074; Gao, Guo-Ying

2015-12-21

We propose a magnetic molecular junction consisting of a single-molecule magnet Fe{sub 4} connected two graphene electrodes and investigate transport properties, using the nonequilibrium Green's function method in combination with spin-polarized density-functional theory. The results show that the device can be used as a nearly perfect spin filter with efficiency approaching 100%. Our calculations provide crucial microscopic information how the four iron cores of the chemical structure are responsible for the spin-resolved transmissions. Moreover, it is also found that the device behaves as a highly efficient spin valve, which is an excellent candidate for spintronics of molecular devices. The ideamore » of combining single-molecule magnets with graphene provides a direction in designing a new class of molecular spintronic devices.« less

Rectification induced in N{sub 2}{sup AA}-doped armchair graphene nanoribbon device

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

Chen, Tong; Wang, Ling-Ling, E-mail: llwang@hnu.edu.cn; Luo, Kai-Wu

2014-07-07

By using non-equilibrium Green function formalism in combination with density functional theory, we investigated the electronic transport properties of armchair graphene nanoribbon devices in which one lead is undoped and the other is N{sub 2}{sup AA}-doped with two quasi-adjacent substitutional nitrogen atoms incorporating pairs of neighboring carbon atoms in the same sublattice A. Two kinds of N{sub 2}{sup AA}-doped style are considered, for N dopants substitute the center or the edge carbon atoms. Our results show that the rectification behavior with a large rectifying ratio can be found in these devices and the rectifying characteristics can be modulated by changingmore » the width of graphene nanoribbons or the position of the N{sub 2}{sup AA} dopant. The mechanisms are revealed to explain the rectifying behaviors.« less

Semiconductor to metal transition by tuning the location of N{sub 2}{sup AA} in armchair graphene nanoribbons

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

Chen, Tong; Wang, Ling-Ling, E-mail: llwang@hnu.edu.cn; Li, Quan

2014-02-07

The electronic band structures and transport properties of N{sub 2}{sup AA}-doped armchair graphene nanoribbons (aGNRs) with two quasi-adjacent substitutional nitrogen atoms incorporated in pairs of neighboring carbon atoms in the same sublattice A are investigated by using non-equilibrium Green function formalism in combination with density functional theory. The results show that the coupling effect between the Pz orbitals of carbon and nitrogen atoms plays an important role in the transition between semiconductor and metal by different locations of N{sub 2}{sup AA}-doped aGNRs. And the striking negative differential resistance behaviors can be found in such devices. These tremendous properties suggest potentialmore » application of N{sub 2}{sup AA}-doped aGNRs in graphene-based nanoelectronic devices.« less

PHYSICAL MODEL FOR RECOGNITION TUNNELING

PubMed Central

Krstić, Predrag; Ashcroft, Brian; Lindsay, Stuart

2015-01-01

Recognition tunneling (RT) identifies target molecules trapped between tunneling electrodes functionalized with recognition molecules that serve as specific chemical linkages between the metal electrodes and the trapped target molecule. Possible applications include single molecule DNA and protein sequencing. This paper addresses several fundamental aspects of RT by multiscale theory, applying both all-atom and coarse-grained DNA models: (1) We show that the magnitude of the observed currents are consistent with the results of non-equilibrium Green's function calculations carried out on a solvated all-atom model. (2) Brownian fluctuations in hydrogen bond-lengths lead to current spikes that are similar to what is observed experimentally. (3) The frequency characteristics of these fluctuations can be used to identify the trapped molecules with a machine-learning algorithm, giving a theoretical underpinning to this new method of identifying single molecule signals. PMID:25650375

Origin of the performances degradation of two-dimensional-based metal-oxide-semiconductor field effect transistors in the sub-10 nm regime: A first-principles study

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

Lu, Anh Khoa Augustin; IMEC, 75 Kapeldreef, B-3001 Leuven; Pourtois, Geoffrey

2016-01-25

The impact of the scaling of the channel length on the performances of metal-oxide-semiconductor field effect transistors, based on two-dimensional (2D) channel materials, is theoretically investigated, using density functional theory combined with the non-equilibrium Green's function method. It is found that the scaling of the channel length below 10 nm leads to strong device performance degradations. Our simulations reveal that this degradation is essentially due to the tunneling current flowing between the source and the drain in these aggressively scaled devices. It is shown that this electron tunneling process is modulated by the effective mass of the 2D channel material, andmore » sets the limit of the scaling in future transistor designs.« less

Electronic transport properties of a quinone-based molecular switch

NASA Astrophysics Data System (ADS)

Zheng, Ya-Peng; Bian, Bao-An; Yuan, Pei-Pei

2016-09-01

In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green's function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I- V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.

On the Measurement of Criterion Noise in Signal Detection Theory: The Case of Recognition Memory

ERIC Educational Resources Information Center

Kellen, David; Klauer, Karl Christoph; Singmann, Henrik

2012-01-01

Traditional approaches within the framework of signal detection theory (SDT; Green & Swets, 1966), especially in the field of recognition memory, assume that the positioning of response criteria is not a noisy process. Recent work (Benjamin, Diaz, & Wee, 2009; Mueller & Weidemann, 2008) has challenged this assumption, arguing not only…

Optoelectronics and defect levels in hydroxyapatite by first-principles.

PubMed

Avakyan, Leon A; Paramonova, Ekaterina V; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S; Bugaev, Lusegen A

2018-04-21

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Optoelectronics and defect levels in hydroxyapatite by first-principles

NASA Astrophysics Data System (ADS)

Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.

2018-04-01

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

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

NASA Astrophysics Data System (ADS)

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

2015-11-01

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

Neighbourhood green space, physical function and participation in physical activities among elderly men: the Caerphilly Prospective study

PubMed Central

2014-01-01

Background The built environment in which older people live plays an important role in promoting or inhibiting physical activity. Most work on this complex relationship between physical activity and the environment has excluded people with reduced physical function or ignored the difference between groups with different levels of physical function. This study aims to explore the role of neighbourhood green space in determining levels of participation in physical activity among elderly men with different levels of lower extremity physical function. Method Using data collected from the Caerphilly Prospective Study (CaPS) and green space data collected from high resolution Landmap true colour aerial photography, we first investigated the effect of the quantity of neighbourhood green space and the variation in neighbourhood vegetation on participation in physical activity for 1,010 men aged 66 and over in Caerphilly county borough, Wales, UK. Second, we explored whether neighbourhood green space affects groups with different levels of lower extremity physical function in different ways. Results Increasing percentage of green space within a 400 meters radius buffer around the home was significantly associated with more participation in physical activity after adjusting for lower extremity physical function, psychological distress, general health, car ownership, age group, marital status, social class, education level and other environmental factors (OR = 1.21, 95% CI 1.05, 1.41). A statistically significant interaction between the variation in neighbourhood vegetation and lower extremity physical function was observed (OR = 1.92, 95% CI 1.12, 3.28). Conclusion Elderly men living in neighbourhoods with more green space have higher levels of participation in regular physical activity. The association between variation in neighbourhood vegetation and regular physical activity varied according to lower extremity physical function. Subjects reporting poor lower extremity physical function living in neighbourhoods with more homogeneous vegetation (i.e. low variation) were more likely to participate in regular physical activity than those living in neighbourhoods with less homogeneous vegetation (i.e. high variation). Good lower extremity physical function reduced the adverse effect of high variation vegetation on participation in regular physical activity. This provides a basis for the future development of novel interventions that aim to increase levels of physical activity in later life, and has implications for planning policy to design, preserve, facilitate and encourage the use of green space near home. PMID:24646136

Neighbourhood green space, physical function and participation in physical activities among elderly men: the Caerphilly Prospective study.

PubMed

Gong, Yi; Gallacher, John; Palmer, Stephen; Fone, David

2014-03-19

The built environment in which older people live plays an important role in promoting or inhibiting physical activity. Most work on this complex relationship between physical activity and the environment has excluded people with reduced physical function or ignored the difference between groups with different levels of physical function. This study aims to explore the role of neighbourhood green space in determining levels of participation in physical activity among elderly men with different levels of lower extremity physical function. Using data collected from the Caerphilly Prospective Study (CaPS) and green space data collected from high resolution Landmap true colour aerial photography, we first investigated the effect of the quantity of neighbourhood green space and the variation in neighbourhood vegetation on participation in physical activity for 1,010 men aged 66 and over in Caerphilly county borough, Wales, UK. Second, we explored whether neighbourhood green space affects groups with different levels of lower extremity physical function in different ways. Increasing percentage of green space within a 400 meters radius buffer around the home was significantly associated with more participation in physical activity after adjusting for lower extremity physical function, psychological distress, general health, car ownership, age group, marital status, social class, education level and other environmental factors (OR = 1.21, 95% CI 1.05, 1.41). A statistically significant interaction between the variation in neighbourhood vegetation and lower extremity physical function was observed (OR = 1.92, 95% CI 1.12, 3.28). Elderly men living in neighbourhoods with more green space have higher levels of participation in regular physical activity. The association between variation in neighbourhood vegetation and regular physical activity varied according to lower extremity physical function. Subjects reporting poor lower extremity physical function living in neighbourhoods with more homogeneous vegetation (i.e. low variation) were more likely to participate in regular physical activity than those living in neighbourhoods with less homogeneous vegetation (i.e. high variation). Good lower extremity physical function reduced the adverse effect of high variation vegetation on participation in regular physical activity. This provides a basis for the future development of novel interventions that aim to increase levels of physical activity in later life, and has implications for planning policy to design, preserve, facilitate and encourage the use of green space near home.

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

PubMed

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

2016-05-01

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

Strategic Implications of Hybrid War: A Theory of Victory

DTIC Science & Technology

2009-05-21

Guiding Rules (London: Kegan Paul, Trench, Trubner and Co, Ltd, 1908), 19. A recommended modification to account for current context would be to substitute...of Amateur Strategy: As Exemplified by the Attack on the Dardanelles Fortress in 1915 (New York: Longmans, Green , and Co. Ltd., 1926...Sir Gerald. The Perils of Amateur Strategy: As Exemplified by the Attack on the Dardanelles Fortress in 1915. New York: Longmans, Green , and Co

Compressive Optical Imaging Systems -- Theory, Devices and Implementation

DTIC Science & Technology

2009-04-15

strategies have a long history. The most obvious example is tomography, which relies on Radon projections of the object distribution. However, more...experiment. The top fruit is green, the bottom right is yellow-green, and the bottom left is yellow- orange . Note the the broad spectral ranges have...Measured spectra Greenish yellow Measured spectra yellow orange measured spectra Figure 19: DD-CASSI experimental results from real-world objects

Generation of intensity covariations of the oxygen green and red lines in the nightglow

NASA Astrophysics Data System (ADS)

Misawa, K.; Takeuchi, I.; Kato, Y.; Aoyama, I.

1984-02-01

The cause of intensity covariations of the oxygen green and red lines is studied. Intensity covariations are compared with the auroral-electrojet-activity index AE, the substorm Pi2, and the magnetogram. It is suggested that intensity covariations or double-intensity maxima of the red line occur in association with intense auroral substorms, and that they are the direct experimental evidences of Testud's theory (1973).

United we stand, divided we fall: Cognition, emotion, and the moral link between them.

PubMed

Manfrinati, Andrea

2015-01-01

Contrary to Greene's dual-process theory of moral judgment (Greene 2013), this commentary suggests that the network view of the brain proposed by Pessoa, in which emotion and cognition may be used as labels in the context of certain behaviors, but will not map clearly into compartmentalized pieces of the brain, could represent a better explanation of the rationale behind people's moral behavior.

Ecological connectivity networks in rapidly expanding cities.

PubMed

Nor, Amal Najihah M; Corstanje, Ron; Harris, Jim A; Grafius, Darren R; Siriwardena, Gavin M

2017-06-01

Urban expansion increases fragmentation of the landscape. In effect, fragmentation decreases connectivity, causes green space loss and impacts upon the ecology and function of green space. Restoration of the functionality of green space often requires restoring the ecological connectivity of this green space within the city matrix. However, identifying ecological corridors that integrate different structural and functional connectivity of green space remains vague. Assessing connectivity for developing an ecological network by using efficient models is essential to improve these networks under rapid urban expansion. This paper presents a novel methodological approach to assess and model connectivity for the Eurasian tree sparrow ( Passer montanus ) and Yellow-vented bulbul ( Pycnonotus goiavier ) in three cities (Kuala Lumpur, Malaysia; Jakarta, Indonesia and Metro Manila, Philippines). The approach identifies potential priority corridors for ecological connectivity networks. The study combined circuit models, connectivity analysis and least-cost models to identify potential corridors by integrating structure and function of green space patches to provide reliable ecological connectivity network models in the cities. Relevant parameters such as landscape resistance and green space structure (vegetation density, patch size and patch distance) were derived from an expert and literature-based approach based on the preference of bird behaviour. The integrated models allowed the assessment of connectivity for both species using different measures of green space structure revealing the potential corridors and least-cost pathways for both bird species at the patch sites. The implementation of improvements to the identified corridors could increase the connectivity of green space. This study provides examples of how combining models can contribute to the improvement of ecological networks in rapidly expanding cities and demonstrates the usefulness of such models for biodiversity conservation and urban planning.

Green light for liver function monitoring using indocyanine green? An overview of current clinical applications.

PubMed

Vos, J J; Wietasch, J K G; Absalom, A R; Hendriks, H G D; Scheeren, T W L

2014-12-01

The dye indocyanine green is familiar to anaesthetists, and has been studied for more than half a century for cardiovascular and hepatic function monitoring. It is still, however, not yet in routine clinical use in anaesthesia and critical care, at least in Europe. This review is intended to provide a critical analysis of the available evidence concerning the indications for clinical measurement of indocyanine green elimination as a diagnostic and prognostic tool in two areas: its role in peri-operative liver function monitoring during major hepatic resection and liver transplantation; and its role in critically ill patients on the intensive care unit, where it is used for prediction of mortality, and for assessment of the severity of acute liver failure or that of intra-abdominal hypertension. Although numerous studies have demonstrated that indocyanine green elimination measurements in these patient populations can provide diagnostic or prognostic information to the clinician, 'hard' evidence - i.e. high-quality prospective randomised controlled trials - is lacking, and therefore it is not yet time to give a green light for use of indocyanine green in routine clinical practice. © 2014 The Association of Anaesthetists of Great Britain and Ireland.

Towards anti-causal Green's function for three-dimensional sub-diffraction focusing

NASA Astrophysics Data System (ADS)

Ma, Guancong; Fan, Xiying; Ma, Fuyin; de Rosny, Julien; Sheng, Ping; Fink, Mathias

2018-06-01

In causal physics, the causal Green's function describes the radiation of a point source. Its counterpart, the anti-causal Green's function, depicts a spherically converging wave. However, in free space, any converging wave must be followed by a diverging one. Their interference gives rise to the diffraction limit that constrains the smallest possible dimension of a wave's focal spot in free space, which is half the wavelength. Here, we show with three-dimensional acoustic experiments that we can realize a stand-alone anti-causal Green's function in a large portion of space up to a subwavelength distance from the focus point by introducing a near-perfect absorber for spherical waves at the focus. We build this subwavelength absorber based on membrane-type acoustic metamaterial, and experimentally demonstrate focusing of spherical waves beyond the diffraction limit.

Nitrogen Limited Red and Green Leaf Lettuce Accumulate Flavonoid Glycosides, Caffeic Acid Derivatives, and Sucrose while Losing Chlorophylls, Β-Carotene and Xanthophylls.

PubMed

Becker, Christine; Urlić, Branimir; Jukić Špika, Maja; Kläring, Hans-Peter; Krumbein, Angelika; Baldermann, Susanne; Goreta Ban, Smiljana; Perica, Slavko; Schwarz, Dietmar

2015-01-01

Reduction of nitrogen application in crop production is desirable for ecological and health-related reasons. Interestingly, nitrogen deficiency can lead to enhanced concentrations of polyphenols in plants. The reason for this is still under discussion. The plants' response to low nitrogen concentration can interact with other factors, for example radiation intensity. We cultivated red and green leaf lettuce hydroponically in a Mediterranean greenhouse, supplying three different levels of nitrogen (12 mM, 3 mM, 0.75 mM), either in full or reduced (-50%) radiation intensity. In both red and green lettuce, we found clear effects of the nitrogen treatments on growth characteristics, phenolic and photosynthetic compounds, nitrogen, nitrate and carbon concentration of the plants. Interestingly, the concentrations of all main flavonoid glycosides, caffeic acid derivatives, and sucrose increased with decreasing nitrogen concentration, whereas those of chlorophylls, β-carotene, neoxanthin, lactucaxanthin, all trans- and cis-violaxanthin decreased. The constitutive concentrations of polyphenols were lower in the green cultivar, but their relative increase was more pronounced than in the red cultivar. The constitutive concentrations of chlorophylls, β-carotene, neoxanthin, all trans- and cis-violaxanthin were similar in red and green lettuce and with decreasing nitrogen concentration they declined to a similar extent in both cultivars. We only detected little influence of the radiation treatments, e.g. on anthocyanin concentration, and hardly any interaction between radiation and nitrogen concentration. Our results imply a greater physiological plasticity of green compared to the red lettuce regarding its phenolic compounds. They support the photoprotection theory regarding anthocyanins as well as the theory that the deamination activity of phenylalanine ammonia-lyase drives phenylpropanoid synthesis.

Nitrogen Limited Red and Green Leaf Lettuce Accumulate Flavonoid Glycosides, Caffeic Acid Derivatives, and Sucrose while Losing Chlorophylls, Β-Carotene and Xanthophylls

PubMed Central

Becker, Christine; Urlić, Branimir; Jukić Špika, Maja; Kläring, Hans-Peter; Krumbein, Angelika; Baldermann, Susanne; Goreta Ban, Smiljana; Perica, Slavko; Schwarz, Dietmar

2015-01-01

Reduction of nitrogen application in crop production is desirable for ecological and health-related reasons. Interestingly, nitrogen deficiency can lead to enhanced concentrations of polyphenols in plants. The reason for this is still under discussion. The plants’ response to low nitrogen concentration can interact with other factors, for example radiation intensity. We cultivated red and green leaf lettuce hydroponically in a Mediterranean greenhouse, supplying three different levels of nitrogen (12 mM, 3 mM, 0.75 mM), either in full or reduced (-50%) radiation intensity. In both red and green lettuce, we found clear effects of the nitrogen treatments on growth characteristics, phenolic and photosynthetic compounds, nitrogen, nitrate and carbon concentration of the plants. Interestingly, the concentrations of all main flavonoid glycosides, caffeic acid derivatives, and sucrose increased with decreasing nitrogen concentration, whereas those of chlorophylls, β-carotene, neoxanthin, lactucaxanthin, all trans- and cis-violaxanthin decreased. The constitutive concentrations of polyphenols were lower in the green cultivar, but their relative increase was more pronounced than in the red cultivar. The constitutive concentrations of chlorophylls, β-carotene, neoxanthin, all trans- and cis-violaxanthin were similar in red and green lettuce and with decreasing nitrogen concentration they declined to a similar extent in both cultivars. We only detected little influence of the radiation treatments, e.g. on anthocyanin concentration, and hardly any interaction between radiation and nitrogen concentration. Our results imply a greater physiological plasticity of green compared to the red lettuce regarding its phenolic compounds. They support the photoprotection theory regarding anthocyanins as well as the theory that the deamination activity of phenylalanine ammonia-lyase drives phenylpropanoid synthesis. PMID:26569488

The Prediction of Broadband Shock-Associated Noise Including Propagation Effects

NASA Technical Reports Server (NTRS)

Miller, Steven; Morris, Philip J.

2011-01-01

An acoustic analogy is developed based on the Euler equations for broadband shock- associated noise (BBSAN) that directly incorporates the vector Green's function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) as the mean flow. The vector Green's function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation. An adjoint vector Green's function solver is implemented to determine the vector Green's function based on a locally parallel mean flow at streamwise locations of the SRANS solution. However, the developed acoustic analogy could easily be based on any adjoint vector Green's function solver, such as one that makes no assumptions about the mean flow. The newly developed acoustic analogy can be simplified to one that uses the Green's function associated with the Helmholtz equation, which is consistent with the formulation of Morris and Miller (AIAAJ 2010). A large number of predictions are generated using three different nozzles over a wide range of fully expanded Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise labs. In addition, two models for the so-called 'fine-scale' mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include the propagation effects, especially in the upstream direction of the jet.

Designer's approach for scene selection in tests of preference and restoration along a continuum of natural to manmade environments.

PubMed

Hunter, MaryCarol R; Askarinejad, Ali

2015-01-01

It is well-established that the experience of nature produces an array of positive benefits to mental well-being. Much less is known about the specific attributes of green space which produce these effects. In the absence of translational research that links theory with application, it is challenging to design urban green space for its greatest restorative potential. This translational research provides a method for identifying which specific physical attributes of an environmental setting are most likely to influence preference and restoration responses. Attribute identification was based on a triangulation process invoking environmental psychology and aesthetics theories, principles of design founded in mathematics and aesthetics, and empirical research on the role of specific physical attributes of the environment in preference or restoration responses. From this integration emerged a list of physical attributes defining aspects of spatial structure and environmental content found to be most relevant to the perceptions involved with preference and restoration. The physical attribute list offers a starting point for deciphering which scene stimuli dominate or collaborate in preference and restoration responses. To support this, functional definitions and metrics-efficient methods for attribute quantification are presented. Use of these research products and the process for defining place-based metrics can provide (a) greater control in the selection and interpretation of the scenes/images used in tests of preference and restoration and (b) an expanded evidence base for well-being designers of the built environment.

Designer's approach for scene selection in tests of preference and restoration along a continuum of natural to manmade environments

PubMed Central

Hunter, MaryCarol R.; Askarinejad, Ali

2015-01-01

It is well-established that the experience of nature produces an array of positive benefits to mental well-being. Much less is known about the specific attributes of green space which produce these effects. In the absence of translational research that links theory with application, it is challenging to design urban green space for its greatest restorative potential. This translational research provides a method for identifying which specific physical attributes of an environmental setting are most likely to influence preference and restoration responses. Attribute identification was based on a triangulation process invoking environmental psychology and aesthetics theories, principles of design founded in mathematics and aesthetics, and empirical research on the role of specific physical attributes of the environment in preference or restoration responses. From this integration emerged a list of physical attributes defining aspects of spatial structure and environmental content found to be most relevant to the perceptions involved with preference and restoration. The physical attribute list offers a starting point for deciphering which scene stimuli dominate or collaborate in preference and restoration responses. To support this, functional definitions and metrics—efficient methods for attribute quantification are presented. Use of these research products and the process for defining place-based metrics can provide (a) greater control in the selection and interpretation of the scenes/images used in tests of preference and restoration and (b) an expanded evidence base for well-being designers of the built environment. PMID:26347691

OPTIMIZING POTENTIAL GREEN REPLACEMENT CHEMICALS – BALANCING FUNCTION AND RISK

EPA Science Inventory

An important focus of green chemistry is the design of new chemicals that are inherently less toxic than the ones they might replace, but still retain required functional properties. A variety of methods exist to measure or model both functional and toxicity surrogates that could...

Experimental and computational approaches to the analysis of the molecular structure of (E)-3-(3-(4-nitrophenyl)triaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile

NASA Astrophysics Data System (ADS)

Al-Azmi, Amal; Shalaby, Mona Abbas

2018-03-01

A green, fast and straightforward procedure for the synthesis of (E)-3-(3-(4-nitrophenyl)triaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile is described in this paper. The method uses a coupling reaction between 4- nitrophenyl diazonium chloride and 5-aminopyrazole-4-carbonitrile. The structure is confirmed by different spectroscopic studies such as IR, NMR, HRMS and UV-vis spectroscopy in addition to X-ray single-crystal determination. The molecular geometry, vibrational frequencies and gauge-invariant atomic orbital (GIAO) 1H and 13C NMR chemical shift values of (E)-3-(3-(4-nitrophenyl)triaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile are calculated in the ground state using the Hartree-Fock (HF) method and density functional theory (DFT) with the 6-31G(d) basis set, and are compared with the experimental data. The natural bond orbital (NBO) analysis is performed so as to discuss the stability of the molecule that arises from hyper conjugative interactions and charge delocalization. The electronic properties, such as HOMO and LUMO energies, were calculated using time dependent density functional theory (TD-DFT) approach.

Anisotropy of magnetic interactions and spin filter behavior in hexagonal (Ga,Mn)As nanoribbons

NASA Astrophysics Data System (ADS)

Nie, Ya; Lan, Mu; Zhang, Xi; Xiang, Gang

2017-09-01

The electronic and magnetic properties of Mn doped hexagonal GaAs nanoribbons ((Ga,Mn)As NRs) have been investigated using spin-polarized density functional theory (DFT), and the spin-resolved transport behaviors of (Ga,Mn)As NRs have also been studied with non-equilibrium Green function theory. The calculations show that every Mn dopant brings 4 Bohr magneton (μB) magnetic moment and the ground states of (Ga,Mn)As NRs are ferromagnetic (FM). The investigation of magnetic anisotropies shows that magnetic interactions are dependent on both the distribution directions of Mn atoms and the edge effect of the NRs. The studies of electronic structures and transport properties show that incorporation of Mn atom turns GaAs NR from semiconducting to half-metallic, which significantly enhances the spin-up conductivity and strongly weakens the spin-down conductivity, resulting in non-monatomic variations of spin-dependent conductivities. The nearly 100% spin polarization shown in (Ga,Mn)As NR may be used for low dimensional spin filters, even with as large a bias as 0.9 V. Also, (Ga,Mn)As NR can be used to generate a relatively stable spin-polarized current in a wide bias interval.

Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

NASA Astrophysics Data System (ADS)

Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

2017-09-01

The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

Negative tunneling magnetoresistance of Fe/MgO/NiO/Fe magnetic tunnel junction: Role of spin mixing and interface state

NASA Astrophysics Data System (ADS)

Zhang, Y.; Yan, X. H.; Guo, Y. D.; Xiao, Y.

2017-08-01

Motivated by a recent tunneling magnetoresistance (TMR) measurement in which the negative TMR is observed in MgO/NiO-based magnetic tunnel junctions (MTJs), we have performed systematic calculations of transmission, current, and TMR of Fe/MgO/NiO/Fe MTJ with different thicknesses of NiO and MgO layers based on noncollinear density functional theory and non-equilibrium Green's function theory. The calculations show that, as the thickness of NiO and MgO layers is small, the negative TMR can be obtained which is attributed to the spin mixing effect and interface state. However, in the thick MTJ, the spin-flipping scattering becomes weaker, and thus, the MTJs recover positive TMR. Based on our theoretical results, we believe that the interface state at Fe/NiO interface and the spin mixing effect induced by noncollinear interfacial magnetization will play important role in determining transmission and current of Fe/MgO/NiO/Fe MTJ. The results reported here will be important in understanding the electron tunneling in MTJ with the barrier made by transition metal oxide.

Theory of copper impurities in ZnO

NASA Astrophysics Data System (ADS)

Lyons, John; Alkauskas, Audrius; Janotti, Anderson; van de Walle, Chris G.

Due to its connection to deep luminescence signals and its potential use as an acceptor dopant, copper has been one the most studied impurities in ZnO. From experiment, copper incorporating on the Zn site (CuZn) is known to lead to an acceptor level residing near the conduction band of ZnO, making CuZn an exceedingly deep acceptor. CuZn in ZnO has also long been linked with broad 2.4 eV green luminescence (GL) signals. In this work we explore the electrical and optical properties of Cu in ZnO using density functional theory (DFT). Due to the limitations of traditional forms of DFT, an accurate theoretical description of the electrical and optical properties of such deep centers has been difficult to achieve. Here we employ a screened hybrid density functional (HSE) to calculate the properties of Cu in ZnO. We determine the thermodynamic transition levels associated with CuZn in ZnO as well as the associated luminescence lineshapes of characteristic optical transitions. We find that HSE-calculated optical transitions are in close agreement with experimental studies. This work was supported in part by NSF and by ARO.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Nest ornamentation by female spotless starlings in response to a male display: an experimental study.

PubMed

Polo, Vicente; Veiga, José P

2006-07-01

1. The use of behavioural traits by females in signalling condition has been practically ignored in evolutionary theory. However, females may also exhibit ornaments and behavioural displays, although less elaborated than those of males. 2. In this study we suggest that the carrying of feathers by spotless starlings Sturnus unicolor Temminck females to decorate the nest represents an elaborated and costly behaviour that is displayed in response to a courtship male behaviour: the carrying of nest green plants. 3. By experimentally increasing the amount of green plants in the nests, to give the appearance that highly attractive males defended them, we induced females to increase their feather carrying rates. 4. The amount of feathers carried to the nest was correlated to female reproductive experience and laying date, two variables correlated with female body condition. These results suggests that this behaviour may work as an honest indicator of female quality. 5. We conclude that male carrying plants and female carrying feathers can be viewed as two sex-specific functionally related signalling behaviours involved in mutual courtship or status signalling.

Status in calculating electronic excited states in transition metal oxides from first principles.

PubMed

Bendavid, Leah Isseroff; Carter, Emily Ann

2014-01-01

Characterization of excitations in transition metal oxides is a crucial step in the development of these materials for photonic and optoelectronic applications. However, many transition metal oxides are considered to be strongly correlated materials, and their complex electronic structure is challenging to model with many established quantum mechanical techniques. We review state-of-the-art first-principles methods to calculate charged and neutral excited states in extended materials, and discuss their application to transition metal oxides. We briefly discuss developments in density functional theory (DFT) to calculate fundamental band gaps, and introduce time-dependent DFT, which can model neutral excitations. Charged excitations can be described within the framework of many-body perturbation theory based on Green's functions techniques, which predominantly employs the GW approximation to the self-energy to facilitate a feasible solution to the quasiparticle equations. We review the various implementations of the GW approximation and evaluate each approach in its calculation of fundamental band gaps of many transition metal oxides. We also briefly review the related Bethe-Salpeter equation (BSE), which introduces an electron-hole interaction between GW-derived quasiparticles to describe accurately neutral excitations. Embedded correlated wavefunction theory is another framework used to model localized neutral or charged excitations in extended materials. Here, the electronic structure of a small cluster is modeled within correlated wavefunction theory, while its coupling to its environment is represented by an embedding potential. We review a number of techniques to represent this background potential, including electrostatic representations and electron density-based methods, and evaluate their application to transition metal oxides.

Modeling of Turbulence Generated Noise in Jets

NASA Technical Reports Server (NTRS)

Khavaran, Abbas; Bridges, James

2004-01-01

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

Africa and the AIDS myth.

PubMed

Versi, A

1990-04-01

The recently released television documentary, "Monkey Business, AIDS: The African Story," has created controversy in Europe with its premise that AIDS did not originate in Africa. Although AIDS 1st appeared in New York in 1981 and was not recorded in Africa until 1983, researchers and the media have promoted the theory that AIDS came from Africa through human contact with the green monkey. Subsequent research forced the original champions of this "green monkey connection" theory to acknowledge that the AIDS virus and the green monkey virus are so dissimilar that they could not be historically linked. Then, the focus turned to the theory that a remote pygmy tribe had been endemically infected with the AIDS virus and carried the disease, by airplane, out of the country. This theory, too, was refuted by the failure to locate any HIV-positive pygmies in the Central African Republic. Still determined to prove that AIDS did not have an American or European origin, researchers reported that blood testing conducted in 1984 revealed 50-90% of Africans to be HIV-infected. Retesting with a more accurate procedure revealed the rate of infectivity to be only 0.02%; yet the media have continued to portray Africa as the source of the AIDS scourge. Moreover, it appears that AIDS cases are actually overreported from Africa--not underreported--due to confusion with conditions such as malnutrition and tropical diseases. To some, this relentless drive to vilify Africa reflects racism. Others believe that it represents an effort to cover up the possibility that the AIDS virus is man-made--a result of an accident in gene technology or microbiology.

Green's function of radial inhomogeneous spheres excited by internal sources.

PubMed

Zouros, Grigorios P; Kokkorakis, Gerassimos C

2011-01-01

Green's function in the interior of penetrable bodies with inhomogeneous compressibility by sources placed inside them is evaluated through a Schwinger-Lippmann volume integral equation. In the case of a radial inhomogeneous sphere, the radial part of the unknown Green's function can be expanded in a double Dini's series, which allows analytical evaluation of the involved cumbersome integrals. The simple case treated here can be extended to more difficult situations involving inhomogeneous density as well as to the corresponding electromagnetic or elastic problem. Finally, numerical results are given for various inhomogeneous compressibility distributions.

Digging the New York City Skyline: Soil Fungal Communities in Green Roofs and City Parks

PubMed Central

McGuire, Krista L.; Payne, Sara G.; Palmer, Matthew I.; Gillikin, Caitlyn M.; Keefe, Dominique; Kim, Su Jin; Gedallovich, Seren M.; Discenza, Julia; Rangamannar, Ramya; Koshner, Jennifer A.; Massmann, Audrey L.; Orazi, Giulia; Essene, Adam; Leff, Jonathan W.; Fierer, Noah

2013-01-01

In urban environments, green roofs provide a number of benefits, including decreased urban heat island effects and reduced energy costs for buildings. However, little research has been done on the non-plant biota associated with green roofs, which likely affect their functionality. For the current study, we evaluated whether or not green roofs planted with two native plant communities in New York City functioned as habitats for soil fungal communities, and compared fungal communities in green roof growing media to soil microbial composition in five city parks, including Central Park and the High Line. Ten replicate roofs were sampled one year after planting; three of these roofs were more intensively sampled and compared to nearby city parks. Using Illumina sequencing of the fungal ITS region we found that green roofs supported a diverse fungal community, with numerous taxa belonging to fungal groups capable of surviving in disturbed and polluted habitats. Across roofs, there was significant biogeographical clustering of fungal communities, indicating that community assembly of roof microbes across the greater New York City area is locally variable. Green roof fungal communities were compositionally distinct from city parks and only 54% of the green roof taxa were also found in the park soils. Phospholipid fatty acid analysis revealed that park soils had greater microbial biomass and higher bacterial to fungal ratios than green roof substrates. City park soils were also more enriched with heavy metals, had lower pH, and lower quantities of total bases (Ca, K, and Mg) compared to green roof substrates. While fungal communities were compositionally distinct across green roofs, they did not differentiate by plant community. Together, these results suggest that fungi living in the growing medium of green roofs may be an underestimated component of these biotic systems functioning to support some of the valued ecological services of green roofs. PMID:23469260

Digging the New York City Skyline: soil fungal communities in green roofs and city parks.

PubMed

McGuire, Krista L; Payne, Sara G; Palmer, Matthew I; Gillikin, Caitlyn M; Keefe, Dominique; Kim, Su Jin; Gedallovich, Seren M; Discenza, Julia; Rangamannar, Ramya; Koshner, Jennifer A; Massmann, Audrey L; Orazi, Giulia; Essene, Adam; Leff, Jonathan W; Fierer, Noah

2013-01-01

In urban environments, green roofs provide a number of benefits, including decreased urban heat island effects and reduced energy costs for buildings. However, little research has been done on the non-plant biota associated with green roofs, which likely affect their functionality. For the current study, we evaluated whether or not green roofs planted with two native plant communities in New York City functioned as habitats for soil fungal communities, and compared fungal communities in green roof growing media to soil microbial composition in five city parks, including Central Park and the High Line. Ten replicate roofs were sampled one year after planting; three of these roofs were more intensively sampled and compared to nearby city parks. Using Illumina sequencing of the fungal ITS region we found that green roofs supported a diverse fungal community, with numerous taxa belonging to fungal groups capable of surviving in disturbed and polluted habitats. Across roofs, there was significant biogeographical clustering of fungal communities, indicating that community assembly of roof microbes across the greater New York City area is locally variable. Green roof fungal communities were compositionally distinct from city parks and only 54% of the green roof taxa were also found in the park soils. Phospholipid fatty acid analysis revealed that park soils had greater microbial biomass and higher bacterial to fungal ratios than green roof substrates. City park soils were also more enriched with heavy metals, had lower pH, and lower quantities of total bases (Ca, K, and Mg) compared to green roof substrates. While fungal communities were compositionally distinct across green roofs, they did not differentiate by plant community. Together, these results suggest that fungi living in the growing medium of green roofs may be an underestimated component of these biotic systems functioning to support some of the valued ecological services of green roofs.

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

DOE PAGES

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

2015-02-25

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

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

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

Free surface convection in a bounded cylindrical geometry

NASA Astrophysics Data System (ADS)

Vrentas, J. S.; Narayanan, R.; Agrawal, S. S.

1981-09-01

Surface tension-driven convection and buoyancy-driven convection in a bounded cylindrical geometry with a free surface are studied for a range of aspect ratios and Nusselt numbers. The thermal convection is in a liquid layer contained in a vertical circular cylinder with a single free boundary, the top surface, which is in contact with an inviscid gas phase. A different method is also developed for analyzing free convection problems using Green's functions, reducing the problem to the solution of an integral equation. Linear theory and some aspects of a nonlinear analysis are utilized to determine the critical Marangoni and Rayleigh numbers, the structure of the convective motion, the direction of flow, and the nature of the bifurcation branching.

Quantum thermodynamics of the resonant-level model with driven system-bath coupling

NASA Astrophysics Data System (ADS)

Haughian, Patrick; Esposito, Massimiliano; Schmidt, Thomas L.

2018-02-01

We study nonequilibrium thermodynamics in a fermionic resonant-level model with arbitrary coupling strength to a fermionic bath, taking the wide-band limit. In contrast to previous theories, we consider a system where both the level energy and the coupling strength depend explicitly on time. We find that, even in this generalized model, consistent thermodynamic laws can be obtained, up to the second order in the drive speed, by splitting the coupling energy symmetrically between system and bath. We define observables for the system energy, work, heat, and entropy, and calculate them using nonequilibrium Green's functions. We find that the observables fulfill the laws of thermodynamics, and connect smoothly to the known equilibrium results.