Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas
International Nuclear Information System (INIS)
Dufty, James W.
2007-01-01
This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.
Hartree--Fock density matrix equation
International Nuclear Information System (INIS)
Cohen, L.; Frishberg, C.
1976-01-01
An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does
New algorithm for Hartree-Fock variational equation
International Nuclear Information System (INIS)
Iwasawa, K.; Sakata, F.; Hashimoto, Y.; Terasaki, J.
1994-08-01
Aiming at microscopically understanding the shape-coexistence phenomena, a new algorithm for obtaining many self-consistent Hartree-Fock states is developed. In contrast with the conventional numerical method of solving the constrained Hartree-Fock equation which gives the most energetically favorable state under a given constrained condition, it can find many high-lying Hartree-Fock states as well as many continuous constraint Hartree-Fock solutions by dictating their configurations through some reference state. Numerical calculation is performed by using the Skyrme III. (author)
Functionals Hartree-Fock equations in the Schrodinger representation of quantum field theory
International Nuclear Information System (INIS)
Gamboa, J.
1989-08-01
Hartree-Fock equations for a scalar field theory in the Schrodinger representation are derived. It is shown that renormalization of the total energy in the functional Schrodinger equation is enterely contained in the eigenvalues of the Hartree-Fock hamiltonian. (A.C.A.S.) [pt
Directory of Open Access Journals (Sweden)
Thomas Gomez
2018-04-01
Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.
Derivation of equation of quasipotential type using the method of Fock-- Podolsky
Energy Technology Data Exchange (ETDEWEB)
Blokhintsev, D I; Rizov, V A; Todorov, I T
1975-12-31
A quasipotential equation is derived for the relativistic Coulomb problem from the equations of motion of quantum electrodynamics using the method of Fock-- Podolsky (Tamm-Dancoff). Relation with an inhomogeneous equation for the 4-point retarded function is exhibited. (auth)
On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations
DEFF Research Database (Denmark)
Kauczor, Joanna; Jørgensen, Poul; Norman, Patrick
2011-01-01
The response equations as occurring in the Hartree–Fock, multiconfigurational self-consistent field, and Kohn–Sham density functional theory have identical matrix structures. The algorithms that are used for solving these equations are discussed, and new algorithms are proposed where trial vectors...
The time-dependent Hartree-Fock equations with Coulomb two-body interaction
International Nuclear Information System (INIS)
Chadam, J.M.; Glassey, R.T.
1975-06-01
The existence and uniqueness of global solutions to the Cauchy problem is proved in the space of ''smooth'' density matrices for the time-dependent Hartree-Fock equations describing the motion of finite Fermi systems interacting via a Coulomb two-body potential [fr
A constrained Hartree-Fock-Bogoliubov equation derived from the double variational method
International Nuclear Information System (INIS)
Onishi, Naoki; Horibata, Takatoshi.
1980-01-01
The double variational method is applied to the intrinsic state of the generalized BCS wave function. A constrained Hartree-Fock-Bogoliubov equation is derived explicitly in the form of an eigenvalue equation. A method of obtaining approximate overlap and energy overlap integrals is proposed. This will help development of numerical calculations of the angular momentum projection method, especially for general intrinsic wave functions without any symmetry restrictions. (author)
On the solution of the Hartree-Fock-Bogoliubov equations by the conjugate gradient method
International Nuclear Information System (INIS)
Egido, J.L.; Robledo, L.M.
1995-01-01
The conjugate gradient method is formulated in the Hilbert space for density and non-density dependent Hamiltonians. We apply it to the solution of the Hartree-Fock-Bogoliubov equations with constraints. As a numerical application we show calculations with the finite range density dependent Gogny force. The number of iterations required to reach convergence is reduced by a factor of three to four as compared with the standard gradient method. (orig.)
International Nuclear Information System (INIS)
Jiang Minhao; Meng Xujun
2005-01-01
The effect of the free electron background in plasmas is introduced in Hartree-Fock-Slater self-consistent field atomic model to correct the single electron energies for each electron configuration, and to provide accurate atomic data for Boltzmann-Saha equation. In the iteration process chemical potential is adjusted to change the free electron background to satisfy simultaneously the conservation of the free electrons in Saha equation as well as in Hartree-Fock-Slater self-consistent field atomic model. As examples the equations of state of the carbon and aluminum plasmas are calculated to show the applicability of this method. (authors)
Amour, Laurent; Khodja, Mohamed; Nourrigat, Jean
2011-01-01
We study the Wick symbol of a solution of the time dependent Hartree Fock equation, under weaker hypotheses than those needed for the Weyl symbol in the first paper with thesame title. With similar, we prove some kind of Ehrenfest theorem for observables that are not pseudo-differential operators.
Equations of State: Gateway to Planetary Origin and Evolution (Invited)
Melosh, J.
2013-12-01
Research over the past decades has shown that collisions between solid bodies govern many crucial phases of planetary origin and evolution. The accretion of the terrestrial planets was punctuated by planetary-scale impacts that generated deep magma oceans, ejected primary atmospheres and probably created the moons of Earth and Pluto. Several extrasolar planetary systems are filled with silicate vapor and condensed 'tektites', probably attesting to recent giant collisions. Even now, long after the solar system settled down from its violent birth, a large asteroid impact wiped out the dinosaurs, while other impacts may have played a role in the origin of life on Earth and perhaps Mars, while maintaining a steady exchange of small meteorites between the terrestrial planets and our moon. Most of these events are beyond the scale at which experiments are possible, so that our main research tool is computer simulation, constrained by the laws of physics and the behavior of materials during high-speed impact. Typical solar system impact velocities range from a few km/s in the outer solar system to 10s of km/s in the inner system. Extrasolar planetary systems expand that range to 100s of km/sec typical of the tightly clustered planetary systems now observed. Although computer codes themselves are currently reaching a high degree of sophistication, we still rely on experimental studies to determine the Equations of State (EoS) of materials critical for the correct simulation of impact processes. The recent expansion of the range of pressures available for study, from a few 100 GPa accessible with light gas guns up to a few TPa from current high energy accelerators now opens experimental access to the full velocity range of interest in our solar system. The results are a surprise: several groups in both the USA and Japan have found that silicates and even iron melt and vaporize much more easily in an impact than previously anticipated. The importance of these findings is
Rayka, Milad; Goli, Mohammad; Shahbazian, Shant
2018-02-07
An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.
A study on the multiple solutions of the Martree-Fock-Roothaan equation for closed shell systems
International Nuclear Information System (INIS)
Malbouisson, L.A.C.
1985-01-01
An analysis of the multiple solutions of the Hartree-Fock-Roothaan equation for closed shell systems is done. The meaning of these solutions is discussed as self-consistent solutions of the pseudo-eingen-value equation and a general method for obtaining them is proposed. It is developed a criterion of stability for classifying the solutions depending on the type of the extremum point of the electronic energy function that the solution represent. It is also shown the existence of a correspondence between the multiple solutions and the several ordering rules that can be introduced for the usual iterative procedure of resolution of the equation. All the analysis and procedures developed are applied to the systems LiH, BH, Be and He. (author) [pt
The Faddeev equation and essential spectrum of a Hamiltonian in Fock space
International Nuclear Information System (INIS)
Muminov, M.I.; Rasulov, T.H.
2008-05-01
A model operator H associated to a quantum system with non conserved number of particles is studied. The Faddeev type system of equation for eigenvectors of H is constructed. The essential spectrum of H is described by the spectrum of the channel operator. (author)
Chong, Jacky Jia Wei
2018-04-01
We prove the global well-posedness of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) equations in R^{1+1} with two-body interaction potential of the form N^{-1}v_N(x) = N^{β -1} v(N^β x) where v≥0 is a sufficiently regular radial function, i.e., v \\in L^1(R)\\cap C^∞ (R) . In particular, using methods of dispersive PDEs similar to the ones used in Grillakis and Machedon (Commun Partial Differ Equ 42:24-67, 2017), we are able to show for any scaling parameter β >0 the TDHFB equations are globally well-posed in some Strichartz-type spaces independent of N, cf. (Bach et al. in The time-dependent Hartree-Fock-Bogoliubov equations for Bosons, 2016. arXiv:1602.05171).
Hartree Fock-type equations in relativistic quantum electrodynamics with non-linear gauge fixing
International Nuclear Information System (INIS)
Dietz, K.; Hess, B.A.
1990-08-01
Relativistic mean-field equations are obtained by minimizing the effective energy obtained from the gauge-invariant energy density by eliminating electro-magnetic degrees of freedom in certain characteristic non-linear gauges. It is shown that by an appropriate choice of gauge many-body correlations, e.g. screening, three-body 'forces' etc. can be included already at the mean-field level. The many-body perturbation theory built on the latter is then expected to show improved 'convergence'. (orig.)
International Nuclear Information System (INIS)
Barbosa, Rugles Cesar
2002-01-01
The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N → ∞ (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and ions in
Huntington, Lee M J; Krupička, Martin; Neese, Frank; Izsák, Róbert
2017-11-07
The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Huntington, Lee M. J.; Krupička, Martin; Neese, Frank; Izsák, Róbert
2017-11-01
The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Quadratically convergent MCSCF scheme using Fock operators
International Nuclear Information System (INIS)
Das, G.
1981-01-01
A quadratically convergent formulation of the MCSCF method using Fock operators is presented. Among its advantages the present formulation is quadratically convergent unlike the earlier ones based on Fock operators. In contrast to other quadratically convergent schemes as well as the one based on generalized Brillouin's theorem, this method leads easily to a hybrid scheme where the weakly coupled orbitals (such as the core) are handled purely by Fock equations, while the rest of the orbitals are treated by a quadratically convergent approach with a truncated virtual space obtained by the use of the corresponding Fock equations
Energy Technology Data Exchange (ETDEWEB)
Barbosa, Rugles Cesar
2002-07-01
The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N {yields} {infinity} (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and
International Nuclear Information System (INIS)
Schmid, K.W.; Gruemmer, F.
1979-01-01
A variational principle is used to determine the optimal angular momentum projected one determinant approach to the N-nucleon yrast-wave function for a given total spin value. The solution is given in terms of a set of coupled nonlinear equations. Besides an orthonormality constraint for the occupied orbits and a normalization conditions for the total wave function, this set consists out of a matrix equation taking care of the fact that the spin-projected wave function does not depend on the orientation of the intrinsic determinant it is based on, and a second subset of equations, which can be considered as a Thouless theorem for the spin-projected N-nucleon state, and desribes the diagonalization of the total Hamiltonian in the subspace of linear independent N-nucleon shell model configurations contained in the test-determinant. Furthermore, a numerical method for the solution of these equations is proposed and an extension of the theory for the description of excited bands is given. Finally, the consistency of the equations is checked by solving them for a simple example analytically. (orig.)
Variational derivation of a time-dependent Hartree-Fock Hamiltonian
International Nuclear Information System (INIS)
Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.
1979-01-01
The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally ''true'' Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label ''constant '' for this form of time-dependent Hartree-Fock theory
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Semiclassical approximation to time-dependent Hartree--Fock theory
International Nuclear Information System (INIS)
Dworzecka, M.; Poggioli, R.
1976-01-01
Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form
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Hartree-Fock-Bogolyubov Calculations
International Nuclear Information System (INIS)
Wolter, H.H.
1970-01-01
The author discusses in which way and to what extent pairing correlations affect the nuclear wave function. He finds that for many nuclei in the pf-shell the Hartree-Fock approximation is not valid. (author)
Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.
2012-01-01
-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle- n-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, Local Density Approximation in the particle-particle channel, which is equivalent to using a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. Solution method: The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: [J. Dobaczewski, J. Dudek, Comput. Phys. Commun. 102 (1997) 166]. Reasons for new version: Version 2.49s of HFODD provides a number of new options such as the isospin mixing and projection of the Skyrme functional, the finite-temperature HF and HFB formalism and optimized methods to perform multi-constrained calculations. It is also the first version of HFODD to contain threading and parallel capabilities. Summary of revisions: Isospin mixing and projection of the HF states has been implemented. The finite-temperature formalism for the HFB equations has been implemented. The Lipkin translational energy correction method has been implemented. Calculation of the shell correction has been implemented. The two-basis method for the solution to the HFB equations has been implemented. The Augmented Lagrangian Method (ALM) for calculations with multiple constraints has been implemented. The linear constraint method based on the cranking approximation of the RPA matrix has been implemented. An
Time-dependent Hartree-Fock dynamics and phase transition in Lipkin-Meshkov-Glick model
International Nuclear Information System (INIS)
Kan, K.; Lichtner, P.C.; Dworzecka, M.; Griffin, J.J.
1980-01-01
The time-dependent Hartree-Fock solutions of the two-level Lipkin-Meshkov-Glick model are studied by transforming the time-dependent Hartree-Fock equations into Hamilton's canonical form and analyzing the qualitative structure of the Hartree-Fock energy surface in the phase space. It is shown that as the interaction strength increases these time-dependent Hartree-Fock solutions undergo a qualitative change associated with the ground state phase transition previously studied in terms of coherent states. For two-body interactions stronger than the critical value, two types of time-dependent Hartree-Fock solutions (the ''librations'' and ''rotations'' in Hamilton's mechanics) exist simultaneously, while for weaker interactions only the rotations persist. It is also shown that the coherent states with the maximum total pseudospin value are determinants, so that time-dependent Hartree-Fock analysis is equivalent to the coherent state method
International Nuclear Information System (INIS)
Starr, J.A.; Steinert, L.A.
1983-01-01
A device for sealing a gateway between interconnectable pools in a nuclear facility comprising a frame supporting a liquid impermeable sheet positioned in a u-shaped gateway between the pools. An inflatable tube carried in a channel in the periphery of the frame and adjoining the gateway provides a seal therebetween when inflated. A restraining arrangement on the bottom edge of the frame is releasably engagable with an adjacent portion of the gateway to restrict the movement of the frame in the u-shaped gateway upon inflation of the tube, thereby enhancing the seal. The impermeable sheet is formed of an elastomer and thus is conformable to a liquid permeable supportive wall upon application of liquid pressure to the side of the sheet opposite the wall
Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.
2013-06-01
We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions
Remote Sensing Information Gateway
Remote Sensing Information Gateway, a tool that allows scientists, researchers and decision makers to access a variety of multi-terabyte, environmental datasets and to subset the data and obtain only needed variables, greatly improving the download time.
International Nuclear Information System (INIS)
Schunck, Nicolas F.; McDonnell, J.; Sheikh, J.A.; Staszczak, A.; Stoitsov, Mario; Dobaczewski, J.; Toivanen, P.
2012-01-01
We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.
The Hartree-Fock seniority method and its foundation
International Nuclear Information System (INIS)
Gomez, J.M.G.; Prieto, C.
1987-01-01
The seniority scheme is discussed in the framewok of quasi-spin formalism. It is shown that the ground-state wave function of the seniority scheme can be determined self-consistently from a set of Hartree-Fock seniority equations derived from the variational prinicple. The method takes into account the mean-field and the pairing correlations in nuclei at the same time. Angular momentum and particle number are exactly conserved. (author)
Fock exchange in meson theories of nuclei
International Nuclear Information System (INIS)
Bolsterli, M.
1986-01-01
The Fock exchange term in meson field theories of nuclear systems is shown to arise from a two-loop ground-state self-energy diagram. Evaluation of this diagram gives the relativistic or semirelativistic analog of the Fock exchange energy; it differs from the nucleon-nucleon Fock energy in including retardation effects. In finite meson-field theories of nuclear systems, the variational nature of the meson-field analog of the Hartree-Fock energy functional can be further elucidated. 4 refs
Coherent states in the fermionic Fock space
International Nuclear Information System (INIS)
Oeckl, Robert
2015-01-01
We construct the coherent states in the sense of Gilmore and Perelomov for the fermionic Fock space. Our treatment is from the outset adapted to the infinite-dimensional case. The fermionic Fock space becomes in this way a reproducing kernel Hilbert space of continuous holomorphic functions. (paper)
A Hartree-Fock program for atomic structure calculations
International Nuclear Information System (INIS)
Mitroy, J.
1999-01-01
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals. It can be obtained over the internet at http://lacebark.ntu.edu.au/j_mitroy/research/atomic.htm Copyright (1999) CSIRO Australia
Hartree-Fock states in the thermodynamic limit
International Nuclear Information System (INIS)
Aguilera-Navarro, V.C.; Llano, M. de; Peltier, S.; Plastino, A.
1976-01-01
Two infinite families of two-parameter generalized Overhauser orbitals are introduced and shown to explicitly satisfy, for occupied states, the self-consistent Hartree-Fock equations in the thermodynamic limit. For an attractive delta interaction, they give lower Hartree-Fock energy than the usual plane-wave solutions, even for relatively weak coupling and/or low density. The limiting members (possessing an infinite number of harmonics) of both families appear to tend to a 'classical static lattice' state. The related density profiles and energy expressions are calculated as functions of the two new parameters. A direct-variation with respect to these parameters was done numerically and results are presented graphically. (Author) [pt
The Hartree-Fock seniority approximation
International Nuclear Information System (INIS)
Gomez, J.M.G.; Prieto, C.
1986-01-01
A new self-consistent method is used to take into account the mean-field and the pairing correlations in nuclei at the same time. We call it the Hartree-Fock seniority approximation, because the long-range and short-range correlations are treated in the frameworks of Hartree-Fock theory and the seniority scheme. The method is developed in detail for a minimum-seniority variational wave function in the coordinate representation for an effective interaction of the Skyrme type. An advantage of the present approach over the Hartree-Fock-Bogoliubov theory is the exact conservation of angular momentum and particle number. Furthermore, the computational effort required in the Hartree-Fock seniority approximation is similar to that ofthe pure Hartree-Fock picture. Some numerical calculations for Ca isotopes are presented. (orig.)
Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.
2017-11-01
We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle-hole and particle-particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1 Licensing provisions: GPL v3 Programming language: FORTRAN-95 Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013). Does the new version supersede the previous one: Yes Summary of revisions: 1. the Gogny force in both particle-hole and particle-particle channels was implemented; 2. the nuclear collective inertia at the perturbative cranking approximation was implemented; 3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments; 4. the regularization method of zero-range pairing forces was implemented; 5. the localization functions of the HFB solution were implemented; 6. a MPI interface for large-scale mass table calculations was implemented. Nature of problem:HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton
Schröter, Derik
2007-01-01
State-of-the-art robot mapping approaches are capable of acquiring impressively accurate 2D and 3D models of their environments. To the best of our knowledge, few of them represent structure or acquire models of task-relevant objects. In this work, a new approach to mapping of indoor environments is presented, in which the environment structure in terms of regions and gateways is automatically extracted, while the robot explores. Objects, both in 2D and 3D, are modeled explicitly in those map...
Convergence of Residential Gateway Technology
Hartog, F.T.H. den; Balm, M.; Jong, C.M. de; Kwaaitaal, J.J.B.
2004-01-01
A new OSI-based model is described that can be used for the classification of residential gateways. It is applied to analyze current gateway solutions and draw evolutionary paths for the medium to long term. From this it is concluded that particularly set-top boxes and broadband modems, as opposed
Convergence of residential gateway technology
Hartog, den F.T.H.; Balm, M.; Jong, de C.M.; Kwaaitaal, J.J.B.
2004-01-01
A new OSI-based model is described that can be used for the classification of residential gateways. It is applied to analyze current gateway solutions and draw evolutionary paths for the medium to long term. From this it is concluded that particularly set-top boxes and broadband modems, as opposed
Volunteer Computing for Science Gateways
Anderson, David
2017-01-01
This poster offers information about volunteer computing for science gateways that offer high-throughput computing services. Volunteer computing can be used to get computing power. This increases the visibility of the gateway to the general public as well as increasing computing capacity at little cost.
Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region
International Nuclear Information System (INIS)
Horibata, Takatoshi; Onishi, Naoki.
1982-01-01
The stability condition of the cranked Hartree-Fock-Bogoliubov field is examined explicitly by solving the eigenvalue equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the Hartree-Fock-Bogoliubov field is unstable in the backbending region of an irregular rotational band, even though the frequency of the softest random phase approximation mode always has a positive value. We investigate properties of the softest mode in detail. (author)
Hartree-Fock-Bogoliubov approximation for finite systems
International Nuclear Information System (INIS)
Bulgac, A.
1980-08-01
The features of the spectrum of the Hartree-Fock-Bogoliubov equations are examined. Special attention is paid to the asymptotic behaviours of the single quasiparticle wave functions (s.qp.w.fs.), matter density distribution and density of the pair condensate. It is shown that, due to the coupling between hole and particle, the sufficiently deeply bound hole states acquire a width and consequently have to be treated as continuum states. The proper normalization of the s.qp.w.fs. is discussed. (author)
Generalized Hartree-Fock method for electron-atom scattering
International Nuclear Information System (INIS)
Rosenberg, L.
1997-01-01
In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society
Relativistic Dirac-Fock and many-body perturbation calculations on He, He-like ions, Ne, and Ar
International Nuclear Information System (INIS)
Ishikawa, Y.
1990-01-01
Relativistic Dirac-Fock and diagrammatic many-body perturbation-theory calculations have been performed on He, several He-like ions, Ne, and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. A solution of the Dirac-Fock equations is obtained by analytic expansion in basis sets of Gaussian-type functions. Many-body perturbation improvements of Coulomb correlation are done to third order
Energy Technology Data Exchange (ETDEWEB)
Ripka, G [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les fonctions d'onde SU3 de J
Energy Technology Data Exchange (ETDEWEB)
Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les
Parallel scalability of Hartree-Fock calculations
Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.
2015-03-01
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.
Hankel transforms in generalized Fock spaces
Directory of Open Access Journals (Sweden)
John Schmeelk
1994-01-01
Full Text Available A classical Fock space consists of functions of the form,ϕ↔(ϕ0,ϕ1,…,ϕq,where ϕ0∈ℂ and ϕq∈Lp(ℝq, q≥1. We will replace the ϕq, q≥1 with test functions having Hankel transforms. This space is a natural generalization of a classical Fock space as seen by expanding functionals having abstract Taylor Series. The particular coefficients of such series are multilinear functionals having distributions as their domain. Convergence requirements set forth are somewhat in the spirit of ultra differentiable functions and ultra distribution theory. The Hankel transform oftentimes implemented in Cauchy problems will be introduced into this setting. A theorem will be proven relating the convergence of the transform to the inductive limit parameter, s, which sweeps out a scale of generalized Fock spaces.
Orms, Natalie; Krylov, Anna I
2018-04-12
The experimental photoelectron spectra of di- and triatomic copper oxide anions have been reported previously. We present an analysis of the experimental spectra of the CuO - , Cu 2 O - , and CuO 2 - anions using equation-of-motion coupled-cluster (EOM-CC) methods. The open-shell electronic structure of each molecule demands a unique combination of EOM-CC methods to achieve an accurate and balanced representation of the multiconfigurational anionic- and neutral-state manifolds. Analysis of the Dyson orbitals associated with photodetachment from CuO - reveals the strong non-Koopmans character of the CuO states. For the lowest detachment energy, a good agreement between theoretical and experimental values is obtained with CCSD(T) (coupled-cluster with single and double excitations and perturbative account of triple excitations). The (T) correction is particularly important for Cu 2 O - . Use of a relativistic pseudopotential and matching basis set improves the quality of results in most cases. EOM-DIP-CCSD analysis of the low-lying states of CuO 2 - reveals multiple singlet and triplet anionic states near the triplet ground state, adding an extra layer of complexity to the interpretation of the experimental CuO 2 - photoelectron spectrum.
Bayés, M; Rabasseda, X; Prous, J R
2007-12-01
Gateways to Clinical Trials are a guide to the most recent clinical trials in current literature and congresses. The data in the following tables has been retrieved from the Clinical Trials Knowledge Area of Prous Science Intergrity, the drug discovery and development portal, http://integrity.prous.com. This issue focuses on the following selection of drugs: 249553, 2-Methoxyestradiol; Abatacept, Adalimumab, Adefovir dipivoxil, Agalsidase beta, Albinterferon alfa-2b, Aliskiren fumarate, Alovudine, Amdoxovir, Amlodipine besylate/atorvastatin calcium, Amrubicin hydrochloride, Anakinra, AQ-13, Aripiprazole, AS-1404, Asoprisnil, Atacicept, Atrasentan; Belimumab, Bevacizumab, Bortezomib, Bosentan, Botulinum toxin type B, Brivaracetam; Catumaxomab, Cediranib, Cetuximab, cG250, Ciclesonide, Cinacalcet hydrochloride, Curcumin, Cypher; Darbepoetin alfa, Denosumab, Dihydrexidine; Eicosapentaenoic acid/docosahexaenoic acid, Entecavir, Erlotinib hydrochloride, Escitalopram oxalate, Etoricoxib, Everolimus, Ezetimibe; Febuxostat, Fenspiride hydrochloride, Fondaparinux sodium; Gefitinib, Ghrelin (human), GSK-1562902A; HSV-tk/GCV; Iclaprim, Imatinib mesylate, Imexon, Indacaterol, Insulinotropin, ISIS-112989; L-Alanosine, Lapatinib ditosylate, Laropiprant; Methoxy polyethylene glycol-epoetin-beta, Mipomersen sodium, Motexafin gadolinium; Natalizumab, Nimotuzumab; OSC, Ozarelix; PACAP-38, Paclitaxel nanoparticles, Parathyroid Hormone-Related Protein-(1-36), Pasireotide, Pegfilgrastim, Peginterferon alfa-2a, Peginterferon alfa-2b, Pemetrexed disodium, Pertuzumab, Picoplatin, Pimecrolimus, Pitavastatin calcium, Plitidepsin; Ranelic acid distrontium salt, Ranolazine, Recombinant human relaxin H2, Regadenoson, RFB4(dsFv)-PE38, RO-3300074, Rosuvastatin calcium; SIR-Spheres, Solifenacin succinate, Sorafenib, Sunitinib malate; Tadalafil, Talabostat, Taribavirin hydrochloride, Taxus, Temsirolimus, Teriparatide, Tiotropium bromide, Tipifarnib, Tirapazamine, Tocilizumab; UCN-01, Ularitide
Bayés, M; Rabasseda, X; Prous, J R
2005-04-01
Gateways to Clinical Trials is a guide to the most recent clinical trials in current literature and congresses. The data in the following tables has been retrieved from the Clinical Trials Knowledge Area of Prous Science Integrity, the drug discovery and development portal, http://integrity. prous.com. This issue focuses on the following selection of drugs: ABX-IL-8, Acclaim, adalimumab, AGI-1067, alagebrium chloride, alemtuzumab, Alequel, Androgel, anti-IL-12 MAb, AOD-9604, aripiprazole, atomoxetine hydrochloride; Biphasic insulin aspart, bosentan, botulinum toxin type B, bovine lactoferrin, brivudine; Cantuzumab mertansine, CB-1954, CDB-4124, CEA-TRICOM, choriogonadotropin alfa, cilansetron, CpG-10101, CpG-7909, CTL-102, CTL-102/CB-1954; DAC:GRF, darbepoetin alfa, davanat-1, decitabine, del-1 Genemedicine, dexanabinol, dextofisopam, dnaJP1, dronedarone hydrochloride, dutasteride; Ecogramostim, eletriptan, emtricitabine, EPI-hNE-4, eplerenone, eplivanserin fumarate, erlotinib hydrochloride, ertapenem sodium, escitalopram oxalate, esomeprazole magnesium, etoricoxib, ezetimibe; Falecalcitriol, fingolimod hydrochloride; Gepirone hydrochloride; HBV-ISS, HSV-2 theracine, human insulin; Imatinib mesylate, Indiplon, insulin glargine, ISAtx-247; L612 HuMAb, levodopa/carbidopa/entacapone, lidocaine/prilocaine, LL-2113AD, lucinactant, LY-156735; Meclinertant, metelimumab, morphine hydrochloride, morphine-6-glucuronide; Natalizumab, nimotuzumab, NX-1207, NYVAC-HIV C; Omalizumab, onercept, osanetant; PABA, palosuran sulfate, parathyroid hormone (human recombinant), parecoxib sodium, PBI-1402, PCK-3145, peginterferon alfa-2a, peginterferon alfa-2b, peginterferon alfa-2b/ribavirin, pemetrexed disodium, pimecrolimus, PINC, pregabalin; Ramelteon, rasagiline mesilate, rasburicase, rimonabant hydrochloride, RO-0098557, rofecoxib, rosiglitazone maleate/metformin hydrochloride; Safinamide mesilate, SHL-749, sitaxsentan sodium, sparfosic acid, SprayGel, squalamine, St. John's Wort
Hartree--Fock time-dependent problem
Energy Technology Data Exchange (ETDEWEB)
Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica
1976-06-01
A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.
Parsing polarization squeezing into Fock layers
DEFF Research Database (Denmark)
Mueller, Christian R.; Madsen, Lars Skovgaard; Klimov, Andrei B.
2016-01-01
photon number do the methods coincide; when the photon number is indefinite, we parse the state in Fock layers, finding that substantially higher squeezing can be observed in some of the single layers. By capitalizing on the properties of the Husimi Q function, we map this notion onto the Poincare space......, providing a full account of the measured squeezing....
Physical Fock space of tensionless strings
Antoniadis, Ignatios; Antoniadis, Ignatios; Savvidy, George
2004-01-01
We study the physical Fock space of the tensionless string theory with perimeter action which has pure massless spectrum. The states are classified by the Wigner's little group for massless particles. The ground state contains infinite many massless fields of fixed helicity, the excitation levels realize CSR representations. We demonstrate that the first and the second excitation levels are physical null states.
Plant simulators using gateway devices
International Nuclear Information System (INIS)
Forbes, H.W.
1988-01-01
One of the most difficult tasks in building a full-scope power plant simulator is modelling the plant process computer. For reasons of cost, it is usually not feasible to include a duplicate process computer within the simulator, although this would provide the highest degree of realism. The recent introduction of gateway devices by several process control manufacturers changes the cost picture considerably. These gateways are capable of emulating Input/Output multiplexers and controllers at significantly less cost. Simulators which use these devices can provide the absolute realism of a duplicate process computer without the associated cost burden. This paper discusses the use of gateways in simulators, and examines the case of a simulator now being built which uses this design technique
Leleika, Paulius
2017-01-01
This paper provides an overview of HTTP, CoAP, AMQP, DDS, MQTT, XMPP communication protocols. The main IoT problem is that IoT devices uses many different communication protocols and devices cannot communicate with each other directly. IoT gateway helps to solve that problem. This paper also identifies requirements for IoT gateway software. Provides solution for communication between devices which are using different messaging architectures. Presents security aspects and ways to secure IoT ga...
Bayés, M; Rabasseda, X; Prous, J R
2006-10-01
Gateways to Clinical Trials are a guide to the most recent clinical trials in current literature and congresses. The data the following tables have been retrieved from the Clinical Trials Knowledge Area of Prous Science Integrity, the drug discovery and development portal, http://integrity.prous.com. This issues focuses on the following selection of drugs: (-)-Epigallocatechin gallate, (-)-gossypol, 2-deoxyglucose, 3,4-DAP, 7-monohydroxyethylrutoside; Ad5CMV-p53, adalimumab, adefovir dipivoxil, ADH-1, alemtuzumab, aliskiren fumarate, alvocidib hydrochloride, aminolevulinic acid hydrochloride, aminolevulinic acid methyl ester, amrubicin hydrochloride, AN-152, anakinra, anecortave acetate, antiasthma herbal medicine intervention, AP-12009, AP-23573, apaziquone, aprinocarsen sodium, AR-C126532, AR-H065522, aripiprazole, armodafinil, arzoxifene hydrochloride, atazanavir sulfate, atilmotin, atomoxetine hydrochloride, atorvastatin, avanafil, azimilide hydrochloride; Bevacizumab, biphasic insulin aspart, BMS-214662, BN-83495, bortezomib, bosentan, botulinum toxin type B; Caspofungin acetate, cetuximab, chrysin, ciclesonide, clevudine, clofarabine, clopidogrel, CNF-1010, CNTO-328, CP-751871, CX-717, Cypher; Dapoxetine hydrochloride, darifenacin hydrobromide, dasatinib, deferasirox, dextofisopam, dextromethorphan/quinidine sulfate, diclofenac, dronedarone hydrochloride, drotrecogin alfa (activated), duloxetine hydrochloride, dutasteride; Edaravone, efaproxiral sodium, emtricitabine, entecavir, eplerenone, epratuzumab, erlotinib hydrochloride, escitalopram oxalate, etoricoxib, ezetimibe, ezetimibe/simvastatin; Finrozole, fipamezole hydrochloride, fondaparinux sodium, fulvestrant; Gabapentin enacarbil, gaboxadol, gefitinib, gestodene, ghrelin (human); Human insulin, human papillomavirus vaccine; Imatinib mesylate, immunoglobulin intravenous (human), indiplon, insulin detemir, insulin glargine, insulin glulisine, intranasal insulin, istradefylline, i.v. gamma
Extension of Hartree-Fock theory including tensor correlation in nuclear matter
Hu, Jinniu; Toki, Hiroshi; Ogawa, Yoko
2013-10-01
We study the properties of nuclear matter in the extension of Hartree-Fock theory including tensor correlation using a realistic nucleon-nucleon (NN) interaction. The nuclear wave function consists of the Hartree-Fock and two-particle-two-hole (2p-2h) states, following the concept of the tensor-optimized shell model (TOSM) for light nuclei. The short range repulsion and strong tensor force of realistic NN interaction provide high momentum components, which are taken into account in a many-body framework by introducing 2p-2h states. Single particle states are determined by the variational principle of the total energy with respect to 2p-2h amplitudes and Hartree-Fock (HF) single-particle states. The resulting differential equation is almost identical with that of Brueckner-Hartree-Fock (BHF) theory by taking two-body scattering terms only. We calculate the equation of state (EOS) of nuclear matter in this framework with the Bonn potential as a realistic NN interaction. We found similar results to BHF theory with slightly repulsive effects in the total energy. The relativistic effect is discussed for the EOSs of nuclear matter in both non-relativistic and relativistic frameworks. The momentum distribution has large components at high momenta due to 2p-2h excitations. We also obtain the EOSs of pure neutron matter, where the tensor effect is small in the iso-vector channel.
Deep Space Gateway "Recycler" Mission
Graham, L.; Fries, M.; Hamilton, J.; Landis, R.; John, K.; O'Hara, W.
2018-02-01
Use of the Deep Space Gateway provides a hub for a reusable planetary sample return vehicle for missions to gather star dust as well as samples from various parts of the solar system including main belt asteroids, near-Earth asteroids, and Mars moon.
Extended Hartree-Fock-Bogoliubov theory for degenerate Bose systems
International Nuclear Information System (INIS)
Tommasini, Paolo; Passos, E J V de; Pires, M O C; Piza, A F R de Toledo
2005-01-01
An extension of the Hartree-Fock-Bogoliubov (HFB) theory of degenerate Bose systems in which the coupling between one and two quasi-particles is taken into account is developed. The excitation operators are written as linear combinations of one and two HFB quasi-particles. Excitation energies and quasi-particle amplitudes are given by generalized Bogoliubov equations. The excitation spectrum has two branches. The first one is a discrete branch which is gapless and has a phonon character at large wavelength and, contrarily to HFB, is always stable. This branch is detached from a second, continuum branch whose threshold, at fixed total momentum, coincides with the two quasi-particle threshold of the HFB theory. The gap between the two branches at P = 0 is twice the HFB gap, which thus provides for the relevant energy scale. Numerical results for a specific case are given
Photons in Fock space and beyond
Honegger, Reinhard
2015-01-01
The three-volume major reference "Photons in Fock Space and Beyond" undertakes a new mathematical and conceptual foundation of the theory of light emphasizing mesoscopic radiation systems. The quantum optical notions are generalized beyond Fock representations where the richness of an infinite dimensional quantum field system, with its mathematical difficulties and theoretical possibilities, is fully taken into account. It aims at a microscopic formulation of a mesoscopic model class which covers in principle all stages of the generation and propagation of light within a unified and well-defined conceptual frame. The dynamics of the interacting systems is founded — according to original works of the authors — on convergent perturbation series and describes the developments of the quantized microscopic as well as the classical collective degrees of freedom at the same time. The achieved theoretical unification fits especially to laser and microwave applications inheriting objective information over quantu...
White noise calculus and Fock space
Obata, Nobuaki
1994-01-01
White Noise Calculus is a distribution theory on Gaussian space, proposed by T. Hida in 1975. This approach enables us to use pointwise defined creation and annihilation operators as well as the well-established theory of nuclear space.This self-contained monograph presents, for the first time, a systematic introduction to operator theory on fock space by means of white noise calculus. The goal is a comprehensive account of general expansion theory of Fock space operators and its applications. In particular,first order differential operators, Laplacians, rotation group, Fourier transform and their interrelations are discussed in detail w.r.t. harmonic analysis on Gaussian space. The mathematical formalism used here is based on distribution theory and functional analysis , prior knowledge of white noise calculus is not required.
Hartree-Fock calculations of nuclear masses
International Nuclear Information System (INIS)
Quentin, P.
1976-01-01
Hartree-Fock calculations pertaining to the determination of nuclear binding energies throughout the whole chart of nuclides are reviewed. Such an approach is compared with other methods. Main techniques in use are shortly presented. Advantages and drawbacks of these calculations are also discussed with a special emphasis on the extrapolation towards nuclei far from the stability valley. Finally, a discussion of some selected results from light to superheavy nuclei, is given [fr
Dixmier trace and the Fock space
Czech Academy of Sciences Publication Activity Database
Bommier-Hato, H.; Engliš, Miroslav; Youssfi, E.-H.
2014-01-01
Roč. 138, č. 2 (2014), s. 199-224 ISSN 0007-4497 R&D Projects: GA MŠk(CZ) MEB021108; GA AV ČR IAA100190802; GA ČR GA201/09/0473 Institutional research plan: CEZ:AV0Z10190503 Keywords : Fock space * Weyl calculus * Toeplitz operator Subject RIV: BA - General Mathematics Impact factor: 1.190, year: 2014 http://www.sciencedirect.com/science/article/pii/S0007449713000481
An adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems
International Nuclear Information System (INIS)
Baranger, M.; Veneroni, M.
1977-11-01
It is shown how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and one starts from the time-dependent Hartree-Fock equation. To this, the adiabatic approximation is added, and the energy in powers of an adiabatic parameter is expanded, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The adiabatic equations of motion are derived in different ways and their analogy with classical mechanics is stressed. The role of the adiabatic hypothesis and its range of validity, are analyzed in detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given and the moment of inertia under rotation is that of Thouless and Valatin
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
Hajaiej, Hichem
2014-03-01
In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.
Generalized Hartree-Fock-Bogoliubov approach in the description of many-body systems
International Nuclear Information System (INIS)
Janssen, D.
1979-01-01
The quantum mechanical equation for a group of states connected by large probabilities of transitions to each other, i.e. possessing common internal structure, is found. No phenomenological assumptions about the vibrational or rotational character of these states have been used. The equations obtained here can be understood as a direct generalization of the Hartree-Fock-Bogoliubov equation, this scheme including not only the ground state, but some excited states as well. The question of normalization of the density matrix in the generalized space has been solved and the additional solutions of the problem have been excluded. (author)
International Nuclear Information System (INIS)
Crawford, A.P.
1992-01-01
One day in February 1991, a man strolling along a bucolic stretch of rural real estate in Alabama heard the call of what he later discovered to be a red-cockaded woodpecker. A rare event, this would ordinarily have been a pleasant surprise. When officials at the Federal Energy Regulatory Commission (FERC) in Washington, D.C., got word of the red's siting, they took notice. And when Dan Mitchell and Jamie Craddock at United Gas Pipe Line Co. in Houston found out, they just shook their heads --- again. The red-cockaded woodpecker is but one of the uniquely named, federally protected species native to South Alabama that Mitchell and Craddock had to constantly concern themselves with as they attempted to ensure the environmental and regulatory compliance of United's recently completed 28-mile Gateway gas pipeline near gas-rich Mobile Bay. Until May 1, when United put Gateway into service, it had taken more than six years to plan and construct the most environmentally correct route for the pipeline. This paper discusses the largest portion of Gateway's route which is piney forest or agricultural land with the wetlands area prevalent in the southern end of the route
Deep Space Gateway Science Opportunities
Quincy, C. D.; Charles, J. B.; Hamill, Doris; Sidney, S. C.
2018-01-01
The NASA Life Sciences Research Capabilities Team (LSRCT) has been discussing deep space research needs for the last two years. NASA's programs conducting life sciences studies - the Human Research Program, Space Biology, Astrobiology, and Planetary Protection - see the Deep Space Gateway (DSG) as affording enormous opportunities to investigate biological organisms in a unique environment that cannot be replicated in Earth-based laboratories or on Low Earth Orbit science platforms. These investigations may provide in many cases the definitive answers to risks associated with exploration and living outside Earth's protective magnetic field. Unlike Low Earth Orbit or terrestrial locations, the Gateway location will be subjected to the true deep space spectrum and influence of both galactic cosmic and solar particle radiation and thus presents an opportunity to investigate their long-term exposure effects. The question of how a community of biological organisms change over time within the harsh environment of space flight outside of the magnetic field protection can be investigated. The biological response to the absence of Earth's geomagnetic field can be studied for the first time. Will organisms change in new and unique ways under these new conditions? This may be specifically true on investigations of microbial communities. The Gateway provides a platform for microbiology experiments both inside, to improve understanding of interactions between microbes and human habitats, and outside, to improve understanding of microbe-hardware interactions exposed to the space environment.
International Nuclear Information System (INIS)
Okun, Lev B
2010-01-01
V A Fock, in 1926, was the first to have the idea of an Abelian gradient transformation and to discover that the electromagnetic interaction of charged particles has a gradient invariance in the framework of quantum mechanics. These transformation and invariance were respectively named Eichtransformation and Eichinvarianz by H Weyl in 1929 (the German verb zu eichen means to gauge). The first non-Abelian gauge theory was suggested by O Klein in 1938; and in 1954, C N Yang and R L Mills rediscovered the non-Abelian gauge symmetry. Gauge invariance is the underlying principle of the current Standard Model of strong and electroweak interactions. (from the history of physics)
Fock representations of exchange algebras with involution
International Nuclear Information System (INIS)
Liguori, A.; Mintchev, M.; Rossi, M.
1997-01-01
An associative algebra scr(A) R with exchange properties generalizing the canonical (anti)commutation relations is considered. We introduce a family of involutions in scr(A) R and construct the relative Fock representations, examining the positivity of the metric. As an application of the general results, we rigorously prove unitarity of the scattering operator of integrable models in 1+1 space-time dimensions. In this context the possibility of adopting various involutions in the Zamolodchikov endash Faddeev algebra is also explored. copyright 1997 American Institute of Physics
Ad Hoc Access Gateway Selection Algorithm
Jie, Liu
With the continuous development of mobile communication technology, Ad Hoc access network has become a hot research, Ad Hoc access network nodes can be used to expand capacity of multi-hop communication range of mobile communication system, even business adjacent to the community, improve edge data rates. For mobile nodes in Ad Hoc network to internet, internet communications in the peer nodes must be achieved through the gateway. Therefore, the key Ad Hoc Access Networks will focus on the discovery gateway, as well as gateway selection in the case of multi-gateway and handover problems between different gateways. This paper considers the mobile node and the gateway, based on the average number of hops from an average access time and the stability of routes, improved gateway selection algorithm were proposed. An improved gateway selection algorithm, which mainly considers the algorithm can improve the access time of Ad Hoc nodes and the continuity of communication between the gateways, were proposed. This can improve the quality of communication across the network.
Superintegrability of the Fock-Darwin system
Drigho-Filho, E.; Kuru, Ş.; Negro, J.; Nieto, L. M.
2017-08-01
The Fock-Darwin system is analyzed from the point of view of its symmetry properties in the quantum and classical frameworks. The quantum Fock-Darwin system is known to have two sets of ladder operators, a fact which guarantees its solvability. We show that for rational values of the quotient of two relevant frequencies, this system is superintegrable, the quantum symmetries being responsible for the degeneracy of the energy levels. These symmetries are of higher order and close a polynomial algebra. In the classical case, the ladder operators are replaced by ladder functions and the symmetries by constants of motion. We also prove that the rational classical system is superintegrable and its trajectories are closed. The constants of motion are also generators of symmetry transformations in the phase space that have been integrated for some special cases. These transformations connect different trajectories with the same energy. The coherent states of the quantum superintegrable system are found and they reproduce the closed trajectories of the classical one.
Modeling electron fractionalization with unconventional Fock spaces.
Cobanera, Emilio
2017-08-02
It is shown that certain fractionally-charged quasiparticles can be modeled on D-dimensional lattices in terms of unconventional yet simple Fock algebras of creation and annihilation operators. These unconventional Fock algebras are derived from the usual fermionic algebra by taking roots (the square root, cubic root, etc) of the usual fermionic creation and annihilation operators. If the fermions carry non-Abelian charges, then this approach fractionalizes the Abelian charges only. In particular, the mth-root of a spinful fermion carries charge e/m and spin 1/2. Just like taking a root of a complex number, taking a root of a fermion yields a mildly non-unique result. As a consequence, there are several possible choices of quantum exchange statistics for fermion-root quasiparticles. These choices are tied to the dimensionality [Formula: see text] of the lattice by basic physical considerations. One particular family of fermion-root quasiparticles is directly connected to the parafermion zero-energy modes expected to emerge in certain mesoscopic devices involving fractional quantum Hall states. Hence, as an application of potential mesoscopic interest, I investigate numerically the hybridization of Majorana and parafermion zero-energy edge modes caused by fractionalizing but charge-conserving tunneling.
Uniqueness of the Fock representation of the Gowdy S1 x S2 and S3 models
International Nuclear Information System (INIS)
Cortez, Jeronimo; Marugan, Guillermo A Mena; Velhinho, Jose M
2008-01-01
After a suitable gauge fixing, the local gravitational degrees of freedom of the Gowdy S 1 x S 2 and S 3 cosmologies are encoded in an axisymmetric field on the sphere S 2 . Recently, it has been shown that a standard field parametrization of these reduced models admits no Fock quantization with a unitary dynamics. This lack of unitarity is surpassed by a convenient redefinition of the field and the choice of an adequate complex structure. The result is a Fock quantization where both the dynamics and the SO(3)-symmetries of the field equations are unitarily implemented. The present work proves that this Fock representation is in fact unique inasmuch as, up to equivalence, there exists no other possible choice of SO(3)-invariant complex structure leading to a unitary implementation of the time evolution
System Design for Telecommunication Gateways
Bachmutsky, Alexander
2010-01-01
System Design for Telecommunication Gateways provides a thorough review of designing telecommunication network equipment based on the latest hardware designs and software methods available on the market. Focusing on high-end efficient designs that challenge all aspects of the system architecture, this book helps readers to understand a broader view of the system design, analyze all its most critical components, and select the parts that best fit a particular application. In many cases new technology trends, potential future developments, system flexibility and capability extensions are outline
Subject Gateway Sites and Search Engine Ranking.
Thelwall, Mike
2002-01-01
Discusses subject gateway sites and commercial search engines for the Web and presents an explanation of Google's PageRank algorithm. The principle question addressed is the conditions under which a gateway site will increase the likelihood that a target page is found in search engines. (LRW)
Automatic Generation of Network Protocol Gateways
DEFF Research Database (Denmark)
Bromberg, Yérom-David; Réveillère, Laurent; Lawall, Julia
2009-01-01
for describing protocol behaviors, message structures, and the gateway logic. Z2z includes a compiler that checks essential correctness properties and produces efficient code. We have used z2z to develop a number of gateways, including SIP to RTSP, SLP to UPnP, and SMTP to SMTP via HTTP, involving a range......The emergence of networked devices in the home has made it possible to develop applications that control a variety of household functions. However, current devices communicate via a multitude of incompatible protocols, and thus gateways are needed to translate between them. Gateway construction......, however, requires an intimate knowledge of the relevant protocols and a substantial understanding of low-level network programming, which can be a challenge for many application programmers. This paper presents a generative approach to gateway construction, z2z, based on a domain-specific language...
Hartree-Fock description of superdeformed states
International Nuclear Information System (INIS)
Dobaczewski, J.; Meyer, J.
1991-10-01
The discovery of superdeformation has been preceded by theoretical predictions made in Nilsson-Strutinsky calculations and a description of the phenomenon still constitutes an exciting challenge to the theory of nuclear collective motion. In particular, a determination of electromagnetic transition rates requires a knowledge of microscopic collective wave functions, which can be achieved by using the Hartree-Fock (HF) theory and the generator coordinate method (GCM). In this study we present results of our calculations concerning the properties and superdeformed states in the mercury region. Using the GCM, we diagonalize the microscopic two-body hamiltonian within the basis set of constrained HF+BCS wave functions. The GCM provides values for the energy of the ground and excited states including the shape isomer which take into account the effect of correlations in the collective degree of freedom. The GCM will also allow us to discuss the qualitative modifications of the shape isomeric stability as induced by changes in pairing correlations
Unique Fock quantization of scalar cosmological perturbations
Fernández-Méndez, Mikel; Mena Marugán, Guillermo A.; Olmedo, Javier; Velhinho, José M.
2012-05-01
We investigate the ambiguities in the Fock quantization of the scalar perturbations of a Friedmann-Lemaître-Robertson-Walker model with a massive scalar field as matter content. We consider the case of compact spatial sections (thus avoiding infrared divergences), with the topology of a three-sphere. After expanding the perturbations in series of eigenfunctions of the Laplace-Beltrami operator, the Hamiltonian of the system is written up to quadratic order in them. We fix the gauge of the local degrees of freedom in two different ways, reaching in both cases the same qualitative results. A canonical transformation, which includes the scaling of the matter-field perturbations by the scale factor of the geometry, is performed in order to arrive at a convenient formulation of the system. We then study the quantization of these perturbations in the classical background determined by the homogeneous variables. Based on previous work, we introduce a Fock representation for the perturbations in which: (a) the complex structure is invariant under the isometries of the spatial sections and (b) the field dynamics is implemented as a unitary operator. These two properties select not only a unique unitary equivalence class of representations, but also a preferred field description, picking up a canonical pair of field variables among all those that can be obtained by means of a time-dependent scaling of the matter field (completed into a linear canonical transformation). Finally, we present an equivalent quantization constructed in terms of gauge-invariant quantities. We prove that this quantization can be attained by a mode-by-mode time-dependent linear canonical transformation which admits a unitary implementation, so that it is also uniquely determined.
GATEWAY - COMMUNICATIONS GATEWAY SOFTWARE FOR NETEX, DECNET, AND TCP/IP
Keith, B.
1994-01-01
The Communications Gateway Software, GATEWAY, provides process-to-process communication between remote applications programs in different protocol domains. Communicating peer processes may be resident on any paired combination of NETEX, DECnet, or TCP/IP hosts. The gateway provides the necessary mapping from one protocol to another and will facilitate practical intermachine communications in a cost effective manner by eliminating the need to standardize on a single protocol or the need to implement multiple protocols in the host computers. The purpose of the gateway is to support data transfers between application programs on different host computers using different protocols. The gateway computer must be physically connected to both host computers and must contain the system software needed to use the communication protocols of both host computers. The communication process between application partners can be divided into three phases: session establishment, data transfer, and session termination. The communication protocols supported by GATEWAY (DECnet, NETEX, and TCP/IP) have addressing mechanisms that allow an application to identify itself and distinguish among other applications on the network. The exact form of the address varies depending on whether an application is passively offering (awaiting the receipt of a network connection from another network application) or actively connecting to another network. When the gateway is started, GATEWAY reads a file of address pairs. One of the address pairs is used by GATEWAY for passively offering on one network while the other address in the pair is used for actively connecting on the other network establishing the session. Now the two application partners can send and receive data in a manner appropriate to their home networks. GATEWAY accommodates full duplex transmissions. Thus, if the application partners are sophisticated enough, they can send and receive simultaneously. GATEWAY also keeps track of the number
The BUG BITBUS Universal Gateway
International Nuclear Information System (INIS)
Nawrocki, G.
1996-01-01
The BITBUS Universal Gateway (BUG) provides a unique, cost effective solution to many different computer interface problems. Each BUG node, utilizing ''on board'' intelligence, has the ability to provide a communication link between BITBUS protocol and other computer-signal interfaces. Among them, IEEE-488, RS232, and raw analog and binary signal 1/0. BITBUS is a multidrop, multinode link with the ability to communicate over great distances. By using this method of signal transfer, along with the communication conversion ability of the BUG, one could accomplish such things as the ability to run IEEE-488 instruments over great distances, extend a multidrop links to RS232 instruments, and provide a convenient interface point for remote analog and binary 1/0 signals, all on one homogeneous network. The BUG not only provides this through the wired ''twisted pair'' standard of BITBUS, but extends the ability to fiber optic communications for signal transfer over extreme distances and through electrically ''noisy'' environments
Dirac fields in flat FLRW cosmology: Uniqueness of the Fock quantization
Energy Technology Data Exchange (ETDEWEB)
Cortez, Jerónimo, E-mail: jacq@ciencias.unam.mx [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, México D.F. 04510 (Mexico); Elizaga Navascués, Beatriz, E-mail: beatriz.elizaga@iem.cfmac.csic.es [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Martín-Benito, Mercedes, E-mail: m.martin@hef.ru.nl [Radboud University Nijmegen, Institute for Mathematics, Astrophysics and Particle Physics, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands); Mena Marugán, Guillermo A., E-mail: mena@iem.cfmac.csic.es [Instituto de Estructura de la Materia, IEM-CSIC, Serrano 121, 28006 Madrid (Spain); Velhinho, José M., E-mail: jvelhi@ubi.pt [Universidade da Beira Interior, Rua Marquês d’Ávila e Bolama, 6201-001, Covilhã (Portugal)
2017-01-15
We address the issue of the infinite ambiguity that affects the construction of a Fock quantization of a Dirac field propagating in a cosmological spacetime with flat compact sections. In particular, we discuss a physical criterion that restricts to a unique possibility (up to unitary equivalence) the infinite set of available vacua. We prove that this desired uniqueness is guaranteed, for any possible choice of spin structure on the spatial sections, if we impose two conditions. The first one is that the symmetries of the classical system must be implemented quantum mechanically, so that the vacuum is invariant under the symmetry transformations. The second and more important condition is that the constructed theory must have a quantum dynamics that is implementable as a (non-trivial) unitary operator in Fock space. Actually, this unitarity of the quantum dynamics leads us to identify as explicitly time dependent some very specific contributions of the Dirac field. In doing that, we essentially characterize the part of the dynamics governed by the Dirac equation that is unitarily implementable. The uniqueness of the Fock vacuum is attained then once a physically motivated convention for the concepts of particles and antiparticles is fixed.
A unique Fock quantization for fields in non-stationary spacetimes
International Nuclear Information System (INIS)
Cortez, Jerónimo; Marugán, Guillermo A. Mena; Olmedo, Javier; Velhinho, José M.
2010-01-01
In curved spacetimes, the lack of criteria for the construction of a unique quantization is a fundamental problem undermining the significance of the predictions of quantum field theory. Inequivalent quantizations lead to different physics. Recently, however, some uniqueness results have been obtained for fields in non-stationary settings. In particular, for vacua that are invariant under the background symmetries, a unitary implementation of the classical evolution suffices to pick up a unique Fock quantization in the case of Klein-Gordon fields with time-dependent mass, propagating in a static spacetime whose spatial sections are three-spheres. In fact, the field equation can be reinterpreted as describing the propagation in a Friedmann-Robertson-Walker spacetime after a suitable scaling of the field by a function of time. For this class of fields, we prove here an even stronger result about the Fock quantization: the uniqueness persists when one allows for linear time-dependent transformations of the field in order to account for a scaling by background functions. In total, paying attention to the dynamics, there exists a preferred choice of quantum field, and only one SO(4)-invariant Fock representation for it that respects the standard probabilistic interpretation along the evolution. The result has relevant implications e.g. in cosmology
Dirac fields in flat FLRW cosmology: Uniqueness of the Fock quantization
International Nuclear Information System (INIS)
Cortez, Jerónimo; Elizaga Navascués, Beatriz; Martín-Benito, Mercedes; Mena Marugán, Guillermo A.; Velhinho, José M.
2017-01-01
We address the issue of the infinite ambiguity that affects the construction of a Fock quantization of a Dirac field propagating in a cosmological spacetime with flat compact sections. In particular, we discuss a physical criterion that restricts to a unique possibility (up to unitary equivalence) the infinite set of available vacua. We prove that this desired uniqueness is guaranteed, for any possible choice of spin structure on the spatial sections, if we impose two conditions. The first one is that the symmetries of the classical system must be implemented quantum mechanically, so that the vacuum is invariant under the symmetry transformations. The second and more important condition is that the constructed theory must have a quantum dynamics that is implementable as a (non-trivial) unitary operator in Fock space. Actually, this unitarity of the quantum dynamics leads us to identify as explicitly time dependent some very specific contributions of the Dirac field. In doing that, we essentially characterize the part of the dynamics governed by the Dirac equation that is unitarily implementable. The uniqueness of the Fock vacuum is attained then once a physically motivated convention for the concepts of particles and antiparticles is fixed.
Energy Technology Data Exchange (ETDEWEB)
Agarwal, Deborah A. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Faybishenko, Boris [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Freedman, Vicky L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Krishnan, Harinarayan [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kushner, Gary [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Lansing, Carina [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Porter, Ellen [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Romosan, Alexandru [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Shoshani, Arie [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Wainwright, Haruko [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Weidmer, Arthur [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Wu, Kesheng [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2015-10-12
Science data gateways are effective in providing complex science data collections to the world-wide user communities. In this paper we describe a gateway for the Advanced Simulation Capability for Environmental Management (ASCEM) framework. Built on top of established web service technologies, the ASCEM data gateway is specifically designed for environmental modeling applications. Its key distinguishing features include: (1) handling of complex spatiotemporal data, (2) offering a variety of selective data access mechanisms, (3) providing state of the art plotting and visualization of spatiotemporal data records, and (4) integrating seamlessly with a distributed workflow system using a RESTful interface. ASCEM project scientists have been using this data gateway since 2011.
Uniqueness of the Fock quantization of the Gowdy T3 model
International Nuclear Information System (INIS)
Cortez, Jeronimo; Marugan, Guillermo A. Mena; Velhinho, Jose M.
2007-01-01
After its reduction by a gauge-fixing procedure, the family of linearly polarized Gowdy T 3 cosmologies admits a scalar field description whose evolution is governed by a Klein-Gordon type equation in a flat background in 1+1 dimensions with the spatial topology of S 1 , though in the presence of a time-dependent potential. The model is still subject to a homogeneous constraint, which generates S 1 -translations. Recently, a Fock quantization of this scalar field was introduced and shown to be unique under the requirements of unitarity of the dynamics and invariance under the gauge group of S 1 -translations. In this work, we extend and complete this uniqueness result by considering other possible scalar field descriptions, resulting from reasonable field reparametrizations of the induced metric of the reduced model. In the reduced phase space, these alternate descriptions can be obtained by means of a time-dependent scaling of the field, the inverse scaling of its canonical momentum, and the possible addition of a time-dependent, linear contribution of the field to this momentum. Demanding again unitarity of the field dynamics and invariance under the gauge group, we prove that the alternate canonical pairs of fieldlike variables admit a Fock representation if and only if the scaling of the field is constant in time. In this case, there exists essentially a unique Fock representation, provided by the quantization constructed by Corichi, Cortez, and Mena Marugan. In particular, our analysis shows that the scalar field description proposed by Pierri does not admit a Fock quantization with the above unitarity and invariance properties
Center for Integrated Nanotechnologies (CINT) - Gateway
Federal Laboratory Consortium — The CINT Gateway to Los Alamos Facility, located at Los Alamos National Laboratory in the center of the Materials Science Complex, brings together materials science...
Environmental Dataset Gateway (EDG) REST Interface
U.S. Environmental Protection Agency — Use the Environmental Dataset Gateway (EDG) to find and access EPA's environmental resources. Many options are available for easily reusing EDG content in other...
Quantum Computing in Fock Space Systems
Berezin, Alexander A.
1997-04-01
Fock space system (FSS) has unfixed number (N) of particles and/or degrees of freedom. In quantum computing (QC) main requirement is sustainability of coherent Q-superpositions. This normally favoured by low noise environment. High excitation/high temperature (T) limit is hence discarded as unfeasible for QC. Conversely, if N is itself a quantized variable, the dimensionality of Hilbert basis for qubits may increase faster (say, N-exponentially) than thermal noise (likely, in powers of N and T). Hence coherency may win over T-randomization. For this type of QC speed (S) of factorization of long integers (with D digits) may increase with D (for 'ordinary' QC speed polynomially decreases with D). This (apparent) paradox rests on non-monotonic bijectivity (cf. Georg Cantor's diagonal counting of rational numbers). This brings entire aleph-null structurality ("Babylonian Library" of infinite informational content of integer field) to superposition determining state of quantum analogue of Turing machine head. Structure of integer infinititude (e.g. distribution of primes) results in direct "Platonic pressure" resembling semi-virtual Casimir efect (presure of cut-off vibrational modes). This "effect", the embodiment of Pythagorean "Number is everything", renders Godelian barrier arbitrary thin and hence FSS-based QC can in principle be unlimitedly efficient (e.g. D/S may tend to zero when D tends to infinity).
The EPICS process variable Gateway Version 2
International Nuclear Information System (INIS)
Evans, K.
2005-01-01
The EPICS Process Variable Gateway is both a Channel Access Server and Channel Access Client that provides a means for many clients, typically on different subnets, to access a process variable while making only one connection to the server that owns the process variable. It also provides additional access security beyond that implemented on the server. It thus protects critical servers while providing suitably restricted access to needed process variables. The original version of the Gateway worked with EPICS Base 3.13 but required a special version, since the changes necessary for its operation were never incorporated into EPICS Base. Version 2 works with any standard EPICS Base 3.14.6 or later and has many improvements in both performance and features over the older version. The Gateway is now used at many institutions and has become a stable, high-performance application. It is capable of handling tens of thousands of process variables with hundreds of thousands of events per second. It has run for over three months in a production environment without having to be restarted. It has many internal process variables that can be used to monitor its state using standard EPICS client tools, such as MEDM and StripTool. Other internal process variables can be used to stop the Gateway, make several kinds of reports, or change the access security without stopping the Gateway. It can even be started on remote workstations from MEDM by using a Secure Shell script. This paper will describe the new Gateway and how it is used. The Gateway is both a server (like an EPICS Input/Output Controller (IOC)) and a client (like the EPICS Motif Editor and Display Manager (MEDM), StripTool, and others). Clients connect to the server side, and the client side connects to IOCs and other servers, possibly other Gateways. See Fig. 1. There are perhaps three principal reasons for using the Gateway: (1) it allows many clients to access a process variable while making only one connection to
The Hartree-Fock approximation applied to nuclear structure problems
International Nuclear Information System (INIS)
Oliveira, D.R. de.
1972-01-01
The Hartree-Fock indepedent-particle state basis is firstly constructed, whose wave functions are expressed as linear combinations of states of a Known basis. The coefficients of these combinations are reals e from themselves the Hartree-Fock density matrix is defined. The symmetries which characterize the system in study are embedded in these coefficients and in the density matrix. The formalism is applied to the Ne 20 , Si 28 and Ar 36 nuclei whose lowest Hartree-Fock energies are obtained admitting that theirs wave functions having axial symmetry. Once known the Hartree-Fock wave function, states are projected from it with well-defined total angular momentum using the Peierls and Yoccoz method. From these wave functions energy levels of the ground band are calculated as well as the electric quadrupole transition probabilities among these levels. (L.C.) [pt
Stochastic TDHF and the Boltzman-Langevin equation
International Nuclear Information System (INIS)
Suraud, E.; Reinhard, P.G.
1991-01-01
Outgoing from a time-dependent theory of correlations, we present a stochastic differential equation for the propagation of ensembles of Slater determinants, called Stochastic Time-Dependent Hartree-Fock (Stochastic TDHF). These ensembles are allowed to develop large fluctuations in the Hartree-Fock mean fields. An alternative stochastic differential equation, the Boltzmann-Langevin equation, can be derived from Stochastic TDHF by averaging over subensembles with small fluctuations
Stability of the Hartree-Fock model with temperature
Dolbeault, Jean; Felmer, Patricio; Lewin, Mathieu
2008-01-01
This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced from the variational approach.
Self-Adjointness Criterion for Operators in Fock Spaces
International Nuclear Information System (INIS)
Falconi, Marco
2015-01-01
In this paper we provide a criterion of essential self-adjointness for operators in the tensor product of a separable Hilbert space and a Fock space. The class of operators we consider may contain a self-adjoint part, a part that preserves the number of Fock space particles and a non-diagonal part that is at most quadratic with respect to the creation and annihilation operators. The hypotheses of the criterion are satisfied in several interesting applications
Hartree-Fock-Bogolubov approximation in the models with general four-fermion interaction
International Nuclear Information System (INIS)
Bogolubov, N.N. Jr.; Soldatov, A.V.
1995-12-01
The foundation of this work was established by the lectures of Prof. N.N. Bogolubov (senior) written in the beginning of 1990. We should like to develop some of his ideas connected with Hartree-Fock-Bogolubov method and to show how this approximation works in connection with general equations for Green's functions with source terms for sufficiently general model Hamiltonian of four-fermion interaction type and how, for example, to get some results of superconductivity theory by means of this method. (author). 5 refs
Basic and heavy ion scattering in time dependent Hartree-Fock Theory
International Nuclear Information System (INIS)
Weiss, M.S.
1984-01-01
Time Dependent Hartree-Fock theory, TDHF, is the most sophisticated, microscopic approach to nuclear dynamics yet practiced. Although it is far from a description of nature it does allow us to examine multiply interactive many-body systems semi quantum mechanically and to visualize otherwise covert processes. Some of the properties of the TDHF equations are stated leaving the interested reader to one of several excellent review articles for the derivations. Some of the applications to the collision of heavy ions are briefly described
A correction for the Hartree-Fock density of states for jellium without screening
International Nuclear Information System (INIS)
Blair, Alexander I.; Kroukis, Aristeidis; Gidopoulos, Nikitas I.
2015-01-01
We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature
Chan, GuoXuan; Wang, Xin
2018-04-01
We consider two typical approximations that are used in the microscopic calculations of double-quantum dot spin qubits, namely, the Heitler-London (HL) and the Hund-Mulliken (HM) approximations, which use linear combinations of Fock-Darwin states to approximate the two-electron states under the double-well confinement potential. We compared these results to a case in which the solution to a one-dimensional Schr¨odinger equation was exactly known and found that typical microscopic calculations based on Fock-Darwin states substantially underestimate the value of the exchange interaction, which is the key parameter that controls the quantum dot spin qubits. This underestimation originates from the lack of tunneling of Fock-Darwin states, which is accurate only in the case with a single potential well. Our results suggest that the accuracies of the current two-dimensional molecular- orbit-theoretical calculations based on Fock-Darwin states should be revisited since underestimation could only deteriorate in dimensions that are higher than one.
BRST quantization of Yang-Mills theory: A purely Hamiltonian approach on Fock space
Öttinger, Hans Christian
2018-04-01
We develop the basic ideas and equations for the BRST quantization of Yang-Mills theories in an explicit Hamiltonian approach, without any reference to the Lagrangian approach at any stage of the development. We present a new representation of ghost fields that combines desirable self-adjointness properties with canonical anticommutation relations for ghost creation and annihilation operators, thus enabling us to characterize the physical states on a well-defined Fock space. The Hamiltonian is constructed by piecing together simple BRST invariant operators to obtain a minimal invariant extension of the free theory. It is verified that the evolution equations implied by the resulting minimal Hamiltonian provide a quantum version of the classical Yang-Mills equations. The modifications and requirements for the inclusion of matter are discussed in detail.
Quasihomogeneous function method and Fock's problem
International Nuclear Information System (INIS)
Smyshlyaev, V.P.
1987-01-01
The diffraction of a high-frequency wave by a smooth convex body near the tangency point of the limiting ray to the surface is restated as the scattering problem for the Schrodinger equation with a linear potential on a half-axis. Various prior estimates for the scattering problem are used in order to prove existence, uniqueness, and smoothness theorems. The corresponding solution satisfies the principle of limiting absorption. The formal solution of the corresponding Schrodinger equation in the form of quasihomogeneous functions is essentially used in their constructions
Quantum stochastic calculus in Fock space: A review
International Nuclear Information System (INIS)
Hudson, R.L.
1986-01-01
This paper presents a survey of the recently developed theory of quantum stochastic calculus in Boson Fock space, together with its applications. The work focuses on a non-commutative generalization of the classical Ito stochastic calculus of Brownian motion, which exploits to the full the Wiener-Segal duality transformation identifying the L 2 space of Wiener measure with a Boson Fock space. This Fock space emerges as the natural home of not only Brownian motion but also classical Poisson processes, and even of Fermionic processes of the type developed by Barnett et al. The principle physical application of the theory to the construction and characterization of unitary dilations of quantum dynamical semigroups is also described
Multiconfiguration Hartree-Fock calculations for complex atoms
International Nuclear Information System (INIS)
Fischer, C.F.
1984-01-01
The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures
SU(3) versus deformed Hartree-Fock state
International Nuclear Information System (INIS)
Johnson, Calvin W.; Stetcu, Ionel; Draayer, J.P.
2002-01-01
Deformation is fundamental to understanding nuclear structure. We compare two ways to efficiently realize deformation for many-fermion wave functions, the leading SU(3) irreducible representation and the angular-momentum-projected Hartree-Fock state. In the absence of single-particle spin-orbit splitting the two are nearly identical. With realistic forces, however, the difference between the two is nontrivial, with the angular-momentum-projected Hartree-Fock state better approximating an 'exact' wave function calculated in the fully interacting shell model. The difference is driven almost entirely by the single-particle spin-orbit splitting
The time dependent Hartree-Fock-theory for collective nuclear motions
International Nuclear Information System (INIS)
Goeke, K.
1976-11-01
The time-dependent Hartree-Fock theory (TDHF) approximately solves the Schroedinger equation by a variational method in the space of the time-dependent Slater determinants. As the TDHF wave function, similar to the exact solution has the property of being determined completely for all times by the nucleon-nucleon interaction and by assuming initial conditions. TDHF is expected to describe collective motion of nuclei with large amplitudes, too. The subject of this paper is to formulate the TDHF theory and its adiabatic limiting case (ATDHF) suited for setting up a collective Schroedinger equation, to investigate the relations with other theories, and to show the applicability for solving practical problems. (orig./WL) [de
Adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems
International Nuclear Information System (INIS)
Baranger, M.; Veneroni, M.
1978-01-01
We show how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and we start from the time-dependent Hartree-Fock equation. To this we add the adiabatic approximation, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The crucial step is the decomposition of the single-particle density matrix p in the form exp(i/sub chi/) rho/sub omicron/exp(-i/sub chi/), where rho/sub omicron/ represents a time-even Slater determinant and plays the role of coordinate. Then chi plays the role of momentum, and the adiabatic assumption is that chi is small. The energy is expanded in powers of chi, the zeroth-order being the collective potential energy. The analogy with classical mechanics is stressed and studied. The same adiabatic equations of motion are derived in three different ways (directly, from the Lagrangian, from the Hamiltonian), thus proving the consistency of the theory. The dynamical equation is not necessary for writing the energy or for the subsequent quantization which leads to a Schroedinger equation, but it must be used to check the validity of various approximation schemes, particularly to reduce the problem to a few degrees of freedom. The role of the adiabatic hypothesis, its definition, and range of validity, are analyzed in great detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given, and the moment of inertia under rotation is that of Thouless and Valatin. For a quadrupole two-body force, the Baranger-Kumar formalism is recovered. The self-consistency brings additional terms to the Inglis cranking formula. Comparison is also made with generator coordinate methods
Dust Measurements Onboard the Deep Space Gateway
Horanyi, M.; Kempf, S.; Malaspina, D.; Poppe, A.; Srama, R.; Sternovsky, Z.; Szalay, J.
2018-02-01
A dust instrument onboard the Deep Space Gateway will revolutionize our understanding of the dust environment at 1 AU, help our understanding of the evolution of the solar system, and improve dust hazard models for the safety of crewed and robotic missions.
Nuclear Hartree-Fock approximation testing and other related approximations
International Nuclear Information System (INIS)
Cohenca, J.M.
1970-01-01
Hartree-Fock, and Tamm-Dancoff approximations are tested for angular momentum of even-even nuclei. Wave functions, energy levels and momenta are comparatively evaluated. Quadripole interactions are studied following the Elliott model. Results are applied to Ne 20 [pt
Generation and measurement of nonclassical states by quantum Fock filter
International Nuclear Information System (INIS)
D'Ariano, G.M.; Maccone, L.; Paris, M.G.A.; Sacchi, M.F.
1999-01-01
We study a novel optical setup which selects a specific Fock component from a generic input state. The device allows to synthesize number states and superpositions of few number states, and to measure the photon distribution and the density matrix of a generic signal. (Authors)
Derivative discontinuity with localized Hartree-Fock potential
Energy Technology Data Exchange (ETDEWEB)
Nazarov, V. U. [Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Vignale, G. [Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)
2015-08-14
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct −1/r asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a “direct-energy” property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities c{sub ↑} and c{sub ↓} of the spin-components of the potential at integer particle numbers N{sub ↑} and N{sub ↓} satisfy the condition c{sub ↑}N{sub ↑} + c{sub ↓}N{sub ↓} = 0. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.
SEDAC information gateway plan V(1)
Chen, Robert S. (Compiler)
1995-01-01
This annual update of the Information Gateway Plan incorporates changes recommended by the Socioeconomic Data and Applications Center (SEDAC) User Working Group (UWG) and reflects comments and suggestions from users, collaborators, and the Contracting Officer Technical Representative (COTR). The Information Gateway Plan is a concise and specific plan that outlines SEDAC activities and services in support of the earth and social sciences and other user communities. The SEDAC Information Gateway effort is a primary means by which the Earth Observing System Data and Information System (EOSDIS) can link meaningfully with a broad range of social science data sources and users in ways that lead to tangible benefits to the American people. The SEDAC Information Gateway provides interdisciplinary access to socioeconomic and physical science data and information resources held by SEDAC and numerous other institutions and networks around the world. The Plan describes the areas of research of earth scientists and socioeconomic scientists where interchange of data and information is most needed. It sets guidelines for the continued development of SEDAC's directory of social science datasets and establishes priorities for efforts to make data held by SEDAC or accessible through SEDAC available to the user community. The Plan also describes the means by which the SEDAC user community can access information products specified by the SEDAC Data and Applications Development Plan (DADP). Among other major activities, SEDAC will continue to enhance and operate a directory capability, interoperable with the Global Change Master Directory, that provides the socioeconomic community with information about earth science products and the earth science research community with information about socioeconomic data. The Information Gateway also serves as a unique and powerful access pathway for a wide range of users and potential users of socioeconomic and earth science data, including
International Nuclear Information System (INIS)
Ferrari, R.; I.N.F.N., Trento
1994-01-01
The formalism introduced in a previous paper is used for discussing the Coulomb interaction of many electrons moving in two space-dimensions in the presence of a strong magnetic field. The matrix element of the coulomb interaction is evaluated in the new basis, whose states are invariant under discrete translations. This paper is devoted to the case of low filling factor, thus the authors limit themselves to the lowest Landau level and to spins all oriented along the magnetic field. For the case of filling factor ν f = 1/u they give an Ansatz on the state of many electrons which provides a good approximated solution of the Hartree-Fock equation. For general filling factor ν f = u'/u a trial state is given which converges very rapidly to a solution of the self-consistent equation. They generalize the Hartree-Fock equation by considering some correlation: all quantum states are allowed for the u' electrons with the same translation quantum numbers. Numerical results are given for the mean energy and the energy bands, for some values of the filling factor (ν f = 1/2, 1/3, 2/3, 1/4, 3/4, 1/5, 2/5, 3/5, 4/5). The results agree numerically with the Charge Density Wave approach. The boundary conditions are shown to be very important: only large systems (degeneracy of Landau level over 200) are not affected by the boundaries. Therefore results obtained on small scale systems are somewhat unreliable. The relevance of the results for the Fractional Quantum Hall Effect is briefly discussed
Properties of nuclear and neutron matter in a relativistic Hartree-Fock theory
International Nuclear Information System (INIS)
Horowitz, C.J.; Serot, B.D.
1983-01-01
Relativistic-Hartree-Fock (HF) equations are derived for an infinite system of mesons and baryons in the framework of a renormalizable relativistic quantum field theory. The derivation is based on a diagrammatic approach and Dyson's equation for the baryon propagator. The result is a set of coupled, nonlinear integral equations for the baryon self-energy with a self-consistency condition on the single-particle spectrum. The HF equations are solved for nuclear and neutron matter in the Walecka model, which contains neutral scalar and vector mesons. After renormalizing model parameters to reproduce nuclear matter saturation properties, HF results at low to moderate densities are similar to those in the mean-field (Hartree) approximation. Self-consistent exchange corrections to the Hartree equation of state become negligible at high densities. Rho- and pi-meson exchanges are incorporated using a renormalizable gauge-theory model. A chiral transformation of the lagrangian is used to replace the pseudoscalar πN coupling with a pseudovector coupling, for which one-pion exchange is a reasonable first approximation. This transformation maintains the model's renormalizability so that corrections may be evaluated. Pion exchange has a small effect on the HF results of the Walecka model and brings HF results in closer in closer agreement with the mean-field theory. The diagrammatic techniques used here retain the mesonic degrees of freedom and are simple enough to be extended to more refined self-consistent approximations. (orig.)
BASSET: Scalable Gateway Finder in Large Graphs
Energy Technology Data Exchange (ETDEWEB)
Tong, H; Papadimitriou, S; Faloutsos, C; Yu, P S; Eliassi-Rad, T
2010-11-03
Given a social network, who is the best person to introduce you to, say, Chris Ferguson, the poker champion? Or, given a network of people and skills, who is the best person to help you learn about, say, wavelets? The goal is to find a small group of 'gateways': persons who are close enough to us, as well as close enough to the target (person, or skill) or, in other words, are crucial in connecting us to the target. The main contributions are the following: (a) we show how to formulate this problem precisely; (b) we show that it is sub-modular and thus it can be solved near-optimally; (c) we give fast, scalable algorithms to find such gateways. Experiments on real data sets validate the effectiveness and efficiency of the proposed methods, achieving up to 6,000,000x speedup.
Theater gateway closure: a strategic level barricade
logistical planners at the strategic level can anticipate or mitigate the effects of a theater gateway closure on military operations. Through two...that at the strategic level the effects are based on the economic and diplomatic elements of the national power, affecting proportionally sustainment...Finally, logistical planners at the strategic level need to have a vast and ample knowledge and understanding of the operational environment to
Neutron Science TeraGrid Gateway
International Nuclear Information System (INIS)
Lynch, Vickie E.; Chen, Meili; Cobb, John W.; Kohl, James Arthur; Miller, Stephen D.; Speirs, David A.; Vazhkudai, Sudharshan S.
2010-01-01
The unique contributions of the Neutron Science TeraGrid Gateway (NSTG) are the connection of national user facility instrument data sources to the integrated cyberinfrastructure of the National Science FoundationTeraGrid and the development of a neutron science gateway that allows neutron scientists to use TeraGrid resources to analyze their data, including comparison of experiment with simulation. The NSTG is working in close collaboration with the Spallation Neutron Source (SNS) at Oak Ridge as their principal facility partner. The SNS is a next-generation neutron source. It has completed construction at a cost of $1.4 billion and is ramping up operations. The SNS will provide an order of magnitude greater flux than any previous facility in the world and will be available to all of the nation's scientists, independent of funding source, on a peer-reviewed merit basis. With this new capability, the neutron science community is facing orders of magnitude larger data sets and is at a critical point for data analysis and simulation. There is a recognized need for new ways to manage and analyze data to optimize both beam time and scientific output. The TeraGrid is providing new capabilities in the gateway for simulations using McStas and a fitting service on distributed TeraGrid resources to improved turnaround. NSTG staff are also exploring replicating experimental data in archival storage. As part of the SNS partnership, the NSTG provides access to gateway support, cyberinfrastructure outreach, community development, and user support for the neutron science community. This community includes not only SNS staff and users but extends to all the major worldwide neutron scattering centers.
Extension of the multiconfiguration Hartree-Fock program for continuum functions
International Nuclear Information System (INIS)
Fischer, C.F.; Saha, H.P.
1984-01-01
The wave function of an outer electron coupled to a core, possibly with correlation included in the core, is similar to a multiconfiguration Hartree-Fock (MCHF) wavefunction, except that the radial function of the electron is a continuum function, and different numerical procedures are required for determining it. Only a single continuum function is allowed, and the orbitals defining the wave function of the core and bound channels are assumed to be fixed. The coefficients in the expansion of the wave function of the core are also fixed and are the result of a bound state calculation for the core. Under these assumptions, the equation for the radial wave function of the electron is solved iteratively. The asymptotic phase shift is evaluated. In order to test the accuracy of the procedure, calculations were performed for the scattering of electrons by neutral hydrogen. Some results of a photo-ionization calculation are compared, and for an electron transition in nitrogen
Derivation of an adiabatic time-dependent Hartree-Fock formalism from a variational principle
International Nuclear Information System (INIS)
Brink, D.M.; Giannoni, M.J.; Veneroni, M.
1975-10-01
A derivation of the adiabatic time-dependent Hartree-Fock formalism is given, which is based on a variational principle analogous to Hamilton's principle in classical mechanics. The method leads to a Hamiltonian for collective motion which separates into a potential and a kinetic energy and gives mass and potential parameters in terms of the nucleon-nucleon interaction. The adiabatic approximation assumes slow motion but not small amplitudes and can therefore describe anharmonic effects. The RPA is a limiting case where both amplitudes and velocities are small. The variational approach provides a consistent way of extracting coordinated and momenta from the density matrix and of obtaining equations of motion when particular trial forms for this density matrix are chosen. One such choice leads to Thouless-Valatin formula. An other choice leads to irrotational hydrodynamics [fr
Application of the gradient method to Hartree-Fock-Bogoliubov theory
International Nuclear Information System (INIS)
Robledo, L. M.; Bertsch, G. F.
2011-01-01
A computer code is presented for solving the equations of the Hartree-Fock-Bogoliubov (HFB) theory by the gradient method, motivated by the need for efficient and robust codes to calculate the configurations required by extensions of the HFB theory, such as the generator coordinate method. The code is organized with a separation between the parts that are specific to the details of the Hamiltonian and the parts that are generic to the gradient method. This permits total flexibility in choosing the symmetries to be imposed on the HFB solutions. The code solves for both even and odd particle-number ground states, with the choice determined by the input data stream. Application is made to the nuclei in the sd shell using the universal sd-shell interaction B (USDB) shell-model Hamiltonian.
Constructing quantum fields in a Fock space using a new picture of quantum mechanics
International Nuclear Information System (INIS)
Farrukh, M.O.
1977-11-01
For any conventional non-relativistic quantum theory of a finite number of degrees of freedom a picture is constructed called '' the scattering picture'', combining the ''nice'' properties of both the interaction and the Heisenberg pictures, and show that in the absence of bound states, the theory could be formulated in terms of a free Hamiltonian and an effective potential. The equations thus derived are generalized to the relativistic case and show that, given a Poincare invariant self-adjoint operator D densely defined on a Fock space, there exists an interacting field which is asymptotically free and has as the scattering matrix the non-trivial operator S=esup(iD), provided that D annihilates the vacuum and the one-particle states. Crossing relations could easily be imposed on D, but apart from a few comments, the problem of analyticity of S is left open
How good are Hartree-Fock charge densities
International Nuclear Information System (INIS)
Campi, X.
1975-01-01
The principle characteristics of Hartree-Fock charge densities (mean square radius, surface thickness, quantum fluctuation) calculated using different effective interactions are discussed in terms of their nuclear matter properties (Fermi momentum, effective mass, incompressibility). A comparison with the experimental charge distributions is made. Differences between the charge densities of neighbouring nuclei (isotope and isotone shifts) are also considered and the main factors governing these effects are discussed [fr
General multi-configuration Hartree--Fock program: MCHF77
International Nuclear Information System (INIS)
Fischer, C.F.
1977-11-01
This technical report contains a listing of a general program for multi-configuration Hartree--Fock (MCHF) calculations, including its documentation. Several examples are given showing how the program may be used. Typical output for several cases is also presented. This program has been tested over an extended period of time for a large variety of cases. This program is written for the IBM 360 or 370 in double-precision arithmetic
A Smart Home Gateway Platform for Data Collection and Awareness
Wang, Pan; Ye, Feng; Chen, Xuejiao
2018-01-01
Smart homes have attracted much attention due to the expanding of Internet-of-Things (IoT) and smart devices. In this paper, we propose a smart gateway platform for data collection and awareness in smart home networks. A smart gateway will replace the traditional network gateway to connect the home network and the Internet. A smart home network supports different types of smart devices, such as in home IoT devices, smart phones, smart electric appliances, etc. A traditional network gateway is...
Energy Technology Data Exchange (ETDEWEB)
Goodman, A L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)
1976-07-12
The Hartree-Fock-Bogolyubov cranking equations are solved for /sup 168/ /sup 170/Yb and /sup 174/Hf. Deformation and pairing properties are both obtained with a G-matrix derived from the Reid soft-core potential. The high spin anomalies are attributed to the disappearance of the neutron pair gap in /sup 168/Yb, the realignment of an isub(13/2) neutron pair in /sup 170/Yb, and a combination of these two mechanisms in /sup 174/Hf. Two bands intersecting at high spin are found for /sup 174/Hf.
A finite difference Hartree-Fock program for atoms and diatomic molecules
Kobus, Jacek
2013-03-01
The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (αzz, βzzz, γzzzz, Az,zz, Bzz,zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic. Catalogue identifier: ADEB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEB_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 171196 No. of bytes in distributed program, including test data, etc.: 9481802 Distribution format: tar.gz Programming language: Fortran 77, C. Computer: any 32- or 64-bit platform. Operating system: Unix/Linux. RAM: Case dependent, from few MB to many GB Classification: 16.1. Catalogue identifier of previous version: ADEB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 98(1996)346 Does the new version supersede the previous version?: Yes Nature of problem: The program finds virtually exact solutions of the Hartree-Fock and density functional theory type equations for atoms, diatomic molecules and their ions
International Nuclear Information System (INIS)
Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi
2004-01-01
We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which is solved self-consistently. We apply the Hartree-Fock-like equation to the alpha particle and find that by breaking the parity and charge symmetries, the correlation induced by the tensor force is obtained in the projected mean-field framework. We emphasize that the projection before the variation is important to pick up the tensor correlation in the present framework
Shahand, S.; van Duffelen, J.; Olabarriaga, S. D.
2015-01-01
The sustainability of science gateways has been a topic of active discussion because they have been created and supported in the context of temporary research and infrastructure projects. As successful projects come to an end, it is necessary to find (new) models to secure continuous exploitation of
The Gateway to Cosmic Dawn: A Low Frequency Radio Telescope for the Deep Space Gateway
Tauscher, K.; Burns, J. O.; Monsalve, R.; Rapetti, D.
2018-02-01
We suggest that, with a suitable antenna and receiver, the Deep Space Gateway can be used to measure the highly redshifted, global 21-cm signal from neutral hydrogen, a spectral imprint of the history of the universe onto cosmic background radiation.
On the XFEL Schrödinger Equation: Highly Oscillatory Magnetic Potentials and Time Averaging
Antonelli, Paolo; Athanassoulis, Agisillaos; Hajaiej, Hichem; Markowich, Peter A.
2014-01-01
We analyse a nonlinear Schrödinger equation for the time-evolution of the wave function of an electron beam, interacting selfconsistently through a Hartree-Fock nonlinearity and through the repulsive Coulomb interaction of an atomic nucleus
Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment
International Nuclear Information System (INIS)
Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.
2003-01-01
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations
Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment
Energy Technology Data Exchange (ETDEWEB)
Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems
2003-12-01
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.
Improving interoperability through gateways and cots technologies
CSIR Research Space (South Africa)
Smith, C
2013-01-01
Full Text Available simultaneously, reducing dramatically the time to deploy of the nodes. 4.2 Success History In [7] [8] it’s shown how an out-of-the-box Android smartphone can be used as an information gateway hosting JTRS SCA based public safety waveforms: AM, FM and APCO-P25... and the smartphone. Thus, the entire SCA stack, including the CRC’s Core Framework [8] and the OIS’s CORBA middleware [9] was installed in the Android smartphone. The three SCA compliant waveforms were installed also in the phone. It’s worth to mention...
Evolution of a C2 protocol gateway
CSIR Research Space (South Africa)
Duvenhage, A
2008-06-01
Full Text Available real-time or slower than real-time, depending on the type of link and the data source: The gateway normally reads logged raw protocol data much faster than real-time; a simulation could also start running slower than real-time if it requires too... inherent support for logging and playback of the raw protocol data. From a software architecture perspective, each link has a corresponding link component that is responsible for opening and closing the connection, as well as reading and writing...
Convergence of Residential Gateway technology: analysis of evolutionary paths
Hartog, den F.T.H.; Balm, M.; Jong, de C.M.; Kwaaitaal, J.J.B.
2004-01-01
A new OSI (Open Systems Interconnection)-based model is described that can be used for the classification of residential gateways (RG). It is applied to analyze current gateway solutions and to draw evolutionary paths for the mid-to-long term. It is concluded that set-top boxes and broadband modems
A data-centric neuroscience gateway: design, implementation, and experiences
Shahand, Shayan; Benabdelkader, Ammar; Jaghoori, Mohammad Mahdi; al Mourabit, Mostapha; Huguet, Jordi; Caan, Matthan W. A.; van Kampen, Antoine H. C.; Olabarriaga, Silvia D.
2015-01-01
Science gateways provide UIs and high-level services to access and manage applications and data collections on distributed resources. They facilitate users to perform data analysis on distributed computing infrastructures without getting involved into the technical details. The e-BioInfra Gateway is
Relativity and pseudopotentials in the Hartree-Fock-Slater method
International Nuclear Information System (INIS)
Snijders, J.G.
1979-01-01
The methodological problems involved in electronic structure determinations of compounds containing heavy elements by the Hartree-Fock-Slater scheme are investigated. It is shown that the effect of the inner electrons can be simulated by a so called pseudopotential, so that only the valence electrons have to be treated explicitly which constitutes a considerable reduction of computation time. It is further shown that a pseudopotential calculation is able to achieve an accuracy that is comparable to the results of a calculation including the core. (Auth.)
The dual algebra of the Poincare group on Fock space
International Nuclear Information System (INIS)
Klink, W.H.; Iowa Univ., Iowa City, IA
1989-01-01
The Lie algebra of operators commuting with the Poincare group on the Fock space appropriate for a massive spinless particle is constructed in terms of raising and lowering operators indexed by a Lorentz invariant function. From the assumption that the phase operator is an element of this Lie algebra, it is shown that the scattering operator can be written as a unitary representation operator of the group associated with the Lie algebra. A simple choice of the phase operator shows that the Lorentz invariant function can be interpreted as a basic scattering amplitude, in the sense that all multiparticle scattering amplitudes can be written in terms of this basic scattering amplitude. (orig.)
Exchange gate on the qudit space and Fock space
International Nuclear Information System (INIS)
Fujii, Kazuyuki
2003-01-01
We construct an exchange gate with small elementary gates on the space of qudits, which consist of three controlled shift gates and three 'reverse' gates. This is a natural extension of the qubit case. We also consider a similar situation in Fock space, but in this case we find some differences. However, we can construct the exchange gate by making use of a generalized coherent operator based on the Lie algebra su(2), which is a well-known method in quantum optics. We also make a brief comment on 'imperfect clones'
Orthogonal polynomials, Laguerre Fock space, and quasi-classical asymptotics
Engliš, Miroslav; Ali, S. Twareque
2015-07-01
Continuing our earlier investigation of the Hermite case [S. T. Ali and M. Engliš, J. Math. Phys. 55, 042102 (2014)], we study an unorthodox variant of the Berezin-Toeplitz quantization scheme associated with Laguerre polynomials. In particular, we describe a "Laguerre analogue" of the classical Fock (Segal-Bargmann) space and the relevant semi-classical asymptotics of its Toeplitz operators; the former actually turns out to coincide with the Hilbert space appearing in the construction of the well-known Barut-Girardello coherent states. Further extension to the case of Legendre polynomials is likewise discussed.
Semiclassical expansions of the nuclear relativistic Hartree-Fock theory
International Nuclear Information System (INIS)
Weigel, M.K.; Haddad, S.
1991-01-01
Semiclassical expansions for Green functions, self-energy, phase-space density and density are given and discussed. The many-body problem was treated in the relativistic Hartree-Fock approximation with a Lagrangian with a standard OBE potential structure including the possibility of space-dependent couplings. The expansions are obtained by formulating the many-body problem in the mixed position-momentum (Wigner) representation and application of the (h/2π)-Wigner-Kirkwood expansion scheme. The resulting self-consistency problems for the zeroth and second order are formulated in three versions. (author)
Exponential convergence and acceleration of Hartree-Fock calculations
International Nuclear Information System (INIS)
Bonaccorso, A.; Di Toro, M.; Lomnitz-Adler, J.
1979-01-01
It is shown that one can expect an exponential behaviour for the convergence of the Hartree-Fock solution during the HF iteration procedure. This property is used to extrapolate some collective degrees of freedom, in this case the shape, in order to speed up the self-consistent calculation. For axially deformed nuclei the method is applied to the quadrupole moment which corresponds to a simple scaling transformation on the single particle wave functions. Results are shown for the deformed nuclei 20 Ne and 28 Si with a Skyrme interaction. (Auth.)
Multiconfiguration Dirac-Fock method for atomic structure
International Nuclear Information System (INIS)
Sasaki, Ken
1982-02-01
The multiconfiguration Dirac-Fock method for calculating the atomic structure is reviewed in some detail. Being more comprehensive than the ones introduced in Desclaux's paper, the mathematical formulae derived in this review are more helpful to trace the thread of ideas and understand the algorithm in Desclaux's computer program which embodied the method. A detailed analysis is made on the restrictions on how the program is used, that is, on the fact that it does not apply to the problem where the configuration mixing occurs via the one-electron Hamiltonian. Finally, in conclusion, a way to overcome the difficulty is suggested. (author)
Energy Technology Data Exchange (ETDEWEB)
Yodgorov, G R [Navoi State Pedagogical Institute, Navoi (Uzbekistan); Ismail, F [Universiti Putra Malaysia, Selangor (Malaysia); Muminov, Z I [Malaysia – Japan International Institute of Technology, Kuala Lumpur (Malaysia)
2014-12-31
We consider a certain model operator acting in a subspace of a fermionic Fock space. We obtain an analogue of Faddeev's equation. We describe the location of the essential spectrum of the operator under consideration and show that the essential spectrum consists of the union of at most four segments. Bibliography: 19 titles.
On equations of motion on complex grassman manifold
International Nuclear Information System (INIS)
Berceanu, S.; Gheorghe, A.
1989-02-01
We investigate the equations of motion on the 'classical' phase space which corresponds to quantum state space in the case of the complex Grassmann manifold appearing in the Hartree-Fock problem. First and second degree polynomial Hamiltonians in bifermion operators are considered. The 'classical' motion corresponding to linear Hamiltonians is described by a Matrix Riccati equation.(authors)
Hartree-Fock-Bogoliubov model: a theoretical and numerical perspective
International Nuclear Information System (INIS)
Paul, S.
2012-01-01
This work is devoted to the theoretical and numerical study of Hartree-Fock-Bogoliubov (HFB) theory for attractive quantum systems, which is one of the main methods in nuclear physics. We first present the model and its main properties, and then explain how to get numerical solutions. We prove some convergence results, in particular for the simple fixed point algorithm (sometimes called Roothaan). We show that it converges, or oscillates between two states, none of them being a solution. This generalizes to the HFB case previous results of Cances and Le Bris for the simpler Hartree-Fock model in the repulsive case. Following these authors, we also propose a relaxed constraint algorithm for which convergence is guaranteed. In the last part of the thesis, we illustrate the behavior of these algorithms by some numerical experiments. We first consider a system where the particles only interact through the Newton potential. Our numerical results show that the pairing matrix never vanishes, a fact that has not yet been proved rigorously. We then study a very simplified model for protons and neutrons in a nucleus. (author)
On the Fock quantisation of the hydrogen atom
International Nuclear Information System (INIS)
Cordani, B.
1989-01-01
In a celebrated work, Fock explained the degeneracy of the energy levels of the Kepler problem (or hydrogen atom) (Z. Phys. 98, 145-54, 1935) in terms of the dynamical symmetry group SO(4). Making a stereographic projection in the momentum space and rescaling the momenta with the eigenvalues of the energy, he showed that the problem is equivalent to the geodesic flow on the sphere S 3 . In this way, the 'hidden' symmetry SO(4) is made manifest. The present author has shown that the classical n-dimensional Kepler problem can be better understood by enlarging the phase space of the geodesical motion on S'' and including time and energy as canonical variables: a following symplectomorphism transforms the motion on S'' in the Kepler problem. We want to prove in this paper that the Fock procedure is the implementation at 'quantum' level of the above-mentioned symplectomorphism. The interest is not restricted to the old Kepler problem: more recently two other systems exhibiting the same symmetries have been found. They are the McIntosh-Cisneros-Zwanziger system and the geodesic motion in Euclidean Taub-NUT space. Both have a physical interest: they indeed describe a spinless test particle moving outside the core of a self-dual monopole and the asymptotic scattering of two self-dual monopoles, respectively. (author)
Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions
Werth, A.; Kopietz, P.; Tsyplyatyev, O.
2018-05-01
We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.
The Balescu kinetic equation with exchange interaction
International Nuclear Information System (INIS)
Belyi, V V; Kukharenko, Yu A
2009-01-01
Starting with the quantum BBGKY hierarchy for the distribution functions, we have obtained the quantum kinetic equation including the dynamical screening of the interaction potential, which exactly takes into account the exchange scattering in the plasma. The collision integral is expressed in terms of the Green function of the linearized Hartree–Fock equation. The potential energy takes into account the polarization and exchange interaction too
International Nuclear Information System (INIS)
Bogolubov, N.N. Jr.; Prykarpatsky, A.K.; Taneri, U.; Prykarpatsky, Y.A.
2009-01-01
Based on analysis of reduced geometric structures on fibered manifolds, invariant under action of a certain symmetry group, we construct the symplectic structures associated with connection forms on suitable principal fiber bundles. The application to the non-standard Hamiltonian analysis of the Maxwell and Yang-Mills type dynamical systems is presented. A symplectic reduction theory of the classical Maxwell electromagnetic field equations is formulated, the important Lorentz condition, ensuring the existence of electromagnetic waves, is naturally included into the Hamiltonian picture, thereby solving the well known Dirac, Fock and Podolsky problem. The symplectically reduced Poissonian structures and the related classical minimal interaction principle, concerning the Yang-Mills type equations, are considered. (author)
Performance Evaluation of a Multipurpose Bare PC Gateway
DEFF Research Database (Denmark)
Tsetse, Anthony; Appiah-Kubi, Patrick; Loukili, Alae
2015-01-01
. Different solutions (6to4 tunneling, IVI translation, NAT64, DNS64 etc.), have being proposed but these are all standalone systems. In this paper we discuss the design,implementation and performance evaluation of a multipurpose Bare PC Gateway which incorporates Network Address translation (NAT), 6to4...... results indicate a relatively better performance (18%-45%) of the Bare PC gateway compared to a Linux gateway (running the functionalities as standalone systems). We believe the proposed solution could easily scale to wide area networks and also provide a cost efficient solution...
Gateways: Expanding knowledge through broader participation
Directory of Open Access Journals (Sweden)
Phil Nyden
2008-09-01
Full Text Available This new journal, Gateways: International Journal of Community Research and Engagement, responds to a growing global movement of university-collaborative research initiatives. It also strives to fill a gap created by the sparse number of journals which publish outcomes of community-engaged research and work concerning community engagement. We seek articles based on research that is the result of actively engaged research-practitioner collaborative projects, has the potential of informing community-based activities or develops understanding of community engagement. Combining different knowledge bases that have traditionally been separated into academic and non-academic worlds can dramatically increase information flowing to scholars, community leaders and activists seeking to improve the quality of life in local communities around the world. We also wish to encourage work that contributes to the scholarship of engagement.
Accessibility: global gateway to health literacy.
Perlow, Ellen
2010-01-01
Health literacy, cited as essential to achieving Healthy People 2010's goals to "increase quality and years of healthy life" and to "eliminate health disparities," is defined by Healthy People as "the degree to which individuals have the capacity to obtain, process, and understand basic health information and services needed to make appropriate health decisions." Accessibility, by definition, the aforementioned "capacity to obtain," thus is health literacy's primary prerequisite. Accessibility's designation as the global gateway to health literacy is predicated also on life's realities: global aging and climate change, war and terrorism, and life-extending medical and technological advances. People with diverse access needs are health professionals' raison d'être. However, accessibility, consummately cross-cultural and universal, is virtually absent as a topic of health promotion and practice research and scholarly discussion of health literacy and equity. A call to action to place accessibility in its rightful premier position on the profession's agenda is issued.
Service interoperability through advanced media gateways
van der Meer, S
2000-01-01
The convergence of telecommunications systems and the Internet causes a variety of concepts for service integration. The focus of the recent research studies and the work of several standardization bodies lies mostly on the interworking of services and the universal service access from end-user systems including both fixed and wireless terminals. All approaches are driven by the concept of providing several technologies to users by keeping the peculiarity of each service alive. But, developments should not only concentrate on media adaptation between VoIP and PSTN, but also consider the adaptation among completely different types of applications as for example E- mail, facsimile, or voice. Unified messaging, which is an already accepted service on the market, provides solutions for conversions of different application protocols into each other. The functionality of converting one medium into another is implemented here in so-called media gateways. This paper provides an overview of the current developments in...
Quantum scattering theory of a single-photon Fock state in three-dimensional spaces.
Liu, Jingfeng; Zhou, Ming; Yu, Zongfu
2016-09-15
A quantum scattering theory is developed for Fock states scattered by two-level systems in three-dimensional free space. It is built upon the one-dimensional scattering theory developed in waveguide quantum electrodynamics. The theory fully quantizes the incident light as Fock states and uses a non-perturbative method to calculate the scattering matrix.
Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure
Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.
2014-08-01
Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver
Theories of the nuclear ground state beyond Hartree-Fock
International Nuclear Information System (INIS)
Gogny, D.
1979-01-01
Intensive efforts have been invested toward defining a microscopic approach, simple enough to render feasible systematic calculations of nuclear structure and of the some time sufficiently rich in information as to serve for updating traditional microscopic approaches to the collective excitations. Our starting point is the mean field approximation with density dependent effective forces. To describe the collective excitations we use the two well known extensions based on the H.F. theory namely the random phase approximation and the adiabatic approximation to the time dependent Hartree-Fock theory. The purpose of this paper is to show what sort of calculations can be effectively carried out in the frame of such fully self consistent approaches. (KBE) 891 KBE/KBE 892 ARA
The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model
Energy Technology Data Exchange (ETDEWEB)
Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium); Hilaire, S.; Girod, M.; Peru, S. [CEA, DAM, DIF, Arpajon (France)
2016-07-15
We present the Gogny-Hartree-Fock-Bogoliubov model which reproduces nuclear masses with an accuracy comparable with the best mass formulas. In contrast to the Skyrme-HFB nuclear-mass models, an explicit and self-consistent account of all the quadrupole correlation energies is included within the 5D collective Hamiltonian approach. The final rms deviation with respect to the 2353 measured masses is 789 keV in the 2012 atomic mass evaluation. In addition, the D1M Gogny force is shown to predict nuclear and neutron matter properties in agreement with microscopic calculations based on realistic two- and three-body forces. The D1M properties and its predictions of various observables are compared with those of D1S and D1N. (orig.)
Toroidal Superheavy Nuclei in Skyrme-Hartree-Fock Approach
International Nuclear Information System (INIS)
Staszczak, A.; Wong, Cheuk-Yin
2009-01-01
Within the self-consistent constraint Skyrme-Hartree-Fock+BCS model (SHF+BCS), we found equilibrium toroidal nuclear density distributions in the region of superheavy elements. For nuclei with a sufficient oblate deformation (Q 20 < -200 b), it becomes energetically favorable to change the genus of nuclear surface from 0 to 1, i.e., to switch the shape from a biconcave disc to a torus. The energy of the toroidal (genus=1) SHF+BCS solution relative to the compact (genus=0) ground state energy is strongly dependent both on the atomic number Z and the mass number A. We discuss the region of Z and A where the toroidal SHF+BCS total energy begins to be a global minimum
Computational Nuclear Physics and Post Hartree-Fock Methods
Energy Technology Data Exchange (ETDEWEB)
Lietz, Justin [Michigan State University; Sam, Novario [Michigan State University; Hjorth-Jensen, M. [University of Oslo, Norway; Hagen, Gaute [ORNL; Jansen, Gustav R. [ORNL
2017-05-01
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 on strategies for porting the code to present and planned high-performance computing facilities.
Starshade Assembly Enabled by the Deep Space Gateway Architecture
Grunsfeld, J. M.; Siegler, N.; Mukherjee, R.
2018-02-01
A starshade is a large external coronagraph which will allow the direct imaging and analysis of planets around nearby stars. We present how the Deep Space Gateway would enable the robotic/astronaut construction of a starshade.
Software Defined Radio (SDR) Overlay Node Gateway, Phase I
National Aeronautics and Space Administration — This proposal details a novel mobile data transceiver solution that supports standalone wireless sensors and concurrently acts as a gateway between multiple sensor...
Mumbai harbour, India: Gateway for introduction of marine organisms
Digital Repository Service at National Institute of Oceanography (India)
Gaonkar, C.; Sawant, S.S.; Anil, A; Venkat, K.; Harkantra, S.N.
Ships have been identified as one of the important vectors in the translocation of organisms from one bioregion to another leading to bioinvasion. In this context, harbours serve as a gateway for the introduction of alien species. Surveys were...
Environmental Dataset Gateway (EDG) CS-W Interface
U.S. Environmental Protection Agency — Use the Environmental Dataset Gateway (EDG) to find and access EPA's environmental resources. Many options are available for easily reusing EDG content in other...
An Authentication Gateway for Integrated Grid and Cloud Access
International Nuclear Information System (INIS)
Ciaschini, V; Salomoni, D
2011-01-01
The WNoDeS architecture, providing distributed, integrated access to both Cloud and Grid resources through virtualization technologies, makes use of an Authentication Gateway to support diverse authentication mechanisms. Three main use cases are foreseen, covering access via X.509 digital certificates, federated services like Shibboleth or Kerberos, and credit-based access. In this paper, we describe the structure of the WNoDeS authentication gateway.
Mentoring the Next Generation of Science Gateway Developers and Users
Hayden, L. B.; Jackson-Ward, F.
2016-12-01
The Science Gateway Institute (SGW-I) for the Democratization and Acceleration of Science was a SI2-SSE Collaborative Research conceptualization award funded by NSF in 2012. From 2012 through 2015, we engaged interested members of the science and engineering community in a planning process for a Science Gateway Community Institute (SGCI). Science Gateways provide Web interfaces to some of the most sophisticated cyberinfrastructure resources. They interact with remotely executing science applications on supercomputers, they connect to remote scientific data collections, instruments and sensor streams, and support large collaborations. Gateways allow scientists to concentrate on the most challenging science problems while underlying components such as computing architectures and interfaces to data collection changes. The goal of our institute was to provide coordinating activities across the National Science Foundation, eventually providing services more broadly to projects funded by other agencies. SGW-I has succeeded in identifying two underrepresented communities of future gateway designers and users. The Association of Computer and Information Science/Engineering Departments at Minority Institutions (ADMI) was identified as a source of future gateway designers. The National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) was identified as a community of future science gateway users. SGW-I efforts to engage NOBCChE and ADMI faculty and students in SGW-I are now woven into the workforce development component of SGCI. SGCI (ScienceGateways.org ) is a collaboration of six universities, led by San Diego Supercomputer Center. The workforce development component is led by Elizabeth City State University (ECSU). ECSU efforts focus is on: Produce a model of engagement; Integration of research into education; and Mentoring of students while aggressively addressing diversity. This paper documents the outcome of the SGW
High-performance parallel interface to synchronous optical network gateway
St. John, Wallace B.; DuBois, David H.
1998-08-11
A digital system provides sending and receiving gateways for HIPPI interfaces. Electronic logic circuitry formats data signals and overhead signals in a data frame that is suitable for transmission over a connecting fiber optic link. Multiplexers route the data and overhead signals to a framer module. The framer module allocates the data and overhead signals to a plurality of 9-byte words that are arranged in a selected protocol. The formatted words are stored in a storage register for output through the gateway.
Access control mechanism of wireless gateway based on open flow
Peng, Rong; Ding, Lei
2017-08-01
In order to realize the access control of wireless gateway and improve the access control of wireless gateway devices, an access control mechanism of SDN architecture which is based on Open vSwitch is proposed. The mechanism utilizes the features of the controller--centralized control and programmable. Controller send access control flow table based on the business logic. Open vSwitch helps achieve a specific access control strategy based on the flow table.
Equation with the many fathers
DEFF Research Database (Denmark)
Kragh, Helge
1984-01-01
In this essay I discuss the origin and early development of the first relativistic wave equation, known as the Klein-Gordon equation. In 1926 several physicists, among them Klein, Fock, Schrödinger, and de Broglie, announced this equation as a candidate for a relativistic generalization of the us...... as electrodynamics. Although this ambitious attempt attracted some interest in 1926, its impact on the mainstream of development in quantum mechanics was virtually nil....... of the usual Schrödinger equation. In most of the early versions the Klein-Gordon equation was connected with the general theory of relativity. Klein and some other physicists attempted to express quantum mechanics within a five-dimensional unified theory, embracing general relativity as well...
A Gateway MultiSite recombination cloning toolkit.
Directory of Open Access Journals (Sweden)
Lena K Petersen
Full Text Available The generation of DNA constructs is often a rate-limiting step in conducting biological experiments. Recombination cloning of single DNA fragments using the Gateway system provided an advance over traditional restriction enzyme cloning due to increases in efficiency and reliability. Here we introduce a series of entry clones and a destination vector for use in two, three, and four fragment Gateway MultiSite recombination cloning whose advantages include increased flexibility and versatility. In contrast to Gateway single-fragment cloning approaches where variations are typically incorporated into model system-specific destination vectors, our Gateway MultiSite cloning strategy incorporates variations in easily generated entry clones that are model system-independent. In particular, we present entry clones containing insertions of GAL4, QF, UAS, QUAS, eGFP, and mCherry, among others, and demonstrate their in vivo functionality in Drosophila by using them to generate expression clones including GAL4 and QF drivers for various trp ion channel family members, UAS and QUAS excitatory and inhibitory light-gated ion channels, and QUAS red and green fluorescent synaptic vesicle markers. We thus establish a starter toolkit of modular Gateway MultiSite entry clones potentially adaptable to any model system. An inventory of entry clones and destination vectors for Gateway MultiSite cloning has also been established (www.gatewaymultisite.org.
Energy Technology Data Exchange (ETDEWEB)
Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-01-14
Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.
Fock space, symbolic algebra, and analytical solutions for small stochastic systems.
Santos, Fernando A N; Gadêlha, Hermes; Gaffney, Eamonn A
2015-12-01
Randomness is ubiquitous in nature. From single-molecule biochemical reactions to macroscale biological systems, stochasticity permeates individual interactions and often regulates emergent properties of the system. While such systems are regularly studied from a modeling viewpoint using stochastic simulation algorithms, numerous potential analytical tools can be inherited from statistical and quantum physics, replacing randomness due to quantum fluctuations with low-copy-number stochasticity. Nevertheless, classical studies remained limited to the abstract level, demonstrating a more general applicability and equivalence between systems in physics and biology rather than exploiting the physics tools to study biological systems. Here the Fock space representation, used in quantum mechanics, is combined with the symbolic algebra of creation and annihilation operators to consider explicit solutions for the chemical master equations describing small, well-mixed, biochemical, or biological systems. This is illustrated with an exact solution for a Michaelis-Menten single enzyme interacting with limited substrate, including a consideration of very short time scales, which emphasizes when stiffness is present even for small copy numbers. Furthermore, we present a general matrix representation for Michaelis-Menten kinetics with an arbitrary number of enzymes and substrates that, following diagonalization, leads to the solution of this ubiquitous, nonlinear enzyme kinetics problem. For this, a flexible symbolic maple code is provided, demonstrating the prospective advantages of this framework compared to stochastic simulation algorithms. This further highlights the possibilities for analytically based studies of stochastic systems in biology and chemistry using tools from theoretical quantum physics.
Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.
2017-07-01
In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.
Time-dependent--S-matrix Hartree-Fock theory of complex reactions
International Nuclear Information System (INIS)
Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.
1980-01-01
Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations
On the Uniqueness of the Fock Quantization of the Dirac Field in the Closed FRW Cosmology
Directory of Open Access Journals (Sweden)
Jerónimo Cortez
2018-01-01
Full Text Available The Fock quantization of free fields propagating in cosmological backgrounds is in general not unambiguously defined due to the nonstationarity of the space-time. For the case of a scalar field in cosmological scenarios, it is known that the criterion of unitary implementation of the dynamics serves to remove the ambiguity in the choice of Fock representation (up to unitary equivalence. Here, applying the same type of arguments and methods previously used for the scalar field case, we discuss the issue of the uniqueness of the Fock quantization of the Dirac field in the closed FRW space-time proposed by D’Eath and Halliwell.
Teaching Synaesthesia as a Gateway to Creativity
Directory of Open Access Journals (Sweden)
Monica D. Murgia
2015-04-01
Full Text Available This article encapsulates my experience of teaching creativity within a higher education curriculum. Creativity often eludes common understanding because it involves using different conceptual streams of thought, often times developing unconsciously and manifesting in the prized “eureka” moment. In 2009, I began explaining the neurological condition of synaesthesia and later introduced this phenomenology in a course designed to cultivate creativity to first year fashion design students. There are many challenges in teaching creativity. Through teaching this course, I discovered that the first challenge is making the students conscious of their own qualitative beliefs on creativity and art. The second is creating exercises to challenge and alter these beliefs, thus forming a new way of thinking and experiencing the world. The most resistance from my students arose when experimenting with non-representational art. They did not have a conscious framework for making and evaluating abstract art. Introducing synaesthesia, a neurologically-based condition that “merges” two or more sensory pathways in the brain, gave my students a framework for discovery. Understanding sensory modalities and ways in which these modalities can blended together in synaesthesia proved to be a gateway to creativity in many of my students. The scope of this article chronicles how I developed my teaching methodology, the results it created in my classroom, as well as its effects on my own artistic practice.
An Innovative Gateway for Indoor Positioning
Directory of Open Access Journals (Sweden)
Marias Giannis F
2006-01-01
Full Text Available Enabling the pervasive paradigm requires the incorporation of location information. Retrieving location data has been a field of ongoing research for both the outdoor and indoor wireless systems. The results in the cellular scenario are already mature and location architectures have been standardized. Recent research is ongoing for indoor-positioning mechanisms, resulting in implementations that vary. A platform that enables the deployment of location-based services in heterogeneous indoor and WLAN-based communication systems will address difficulties in cooperating with different positioning systems. For that purpose, we have designed a novel entity, called Gateway WLAN Location Center (GWLC, which hides the heterogeneous functions of the indoor positioning architectures, incorporating a unified framework for retrieving location data of users and objects. The GWLC platform has been designed to meet objectives such as modularity, scalability, as well as portability, and to facilitate open interfaces. In this contribution, we elaborate on the design principles and the functionality of GWLC. We also provide performance results, obtained through real experiments.
Application of the RPA method based on the cranked Hartree-Fock-Bogolyubov model in 168Er and 158Dy
International Nuclear Information System (INIS)
Kvasil, J.; Khariev, M.M.; Cwiok, S.; Mikhajlov, I.N.; Khoriev, B.
1984-01-01
The Random Phase Approximation (RPA) based on the Cranked Hartree-Fock-Bogolyubov (CHFB) model is used for the study of low-lying nuclear states near the yrast line in 158 Dy and 168 Er. The relation of the spurious unphysical states connected with the nucleus centre of mass rotational motion to the solutions of RPA equations of motion is cleared up. The calculated level energies and reduced probabilities B(E2) are compared with experimental ones. The dependence of the residual interaction strength constants and the nucleus moment of inertia on the angular momentum is discussed. The experimental characteristics of low-lying states up to approx. 2 MeV are reproduced by the CHFB+RPA model. (author)
The Mehler-Fock Transform in Signal Processing
Directory of Open Access Journals (Sweden)
Reiner Lenz
2017-06-01
Full Text Available Many signals can be described as functions on the unit disk (ball. In the framework of group representations it is well-known how to construct Hilbert-spaces containing these functions that have the groups SU(1,N as their symmetry groups. One illustration of this construction is three-dimensional color spaces in which chroma properties are described by points on the unit disk. A combination of principal component analysis and the Perron-Frobenius theorem can be used to show that perspective projections map positive signals (i.e., functions with positive values to a product of the positive half-axis and the unit ball. The representation theory (harmonic analysis of the group SU(1,1 leads to an integral transform, the Mehler-Fock-transform (MFT, that decomposes functions, depending on the radial coordinate only, into combinations of associated Legendre functions. This transformation is applied to kernel density estimators of probability distributions on the unit disk. It is shown that the transform separates the influence of the data and the measured data. The application of the transform is illustrated by studying the statistical distribution of RGB vectors obtained from a common set of object points under different illuminants.
State-of-the-art for multiconfiguration Dirac-Fock calculations
International Nuclear Information System (INIS)
Desclaux, J.P.
1981-01-01
The approximations involved in almost all relativistic calculations are analyzed and one of the most advanced methods, the multiconfiguration Dirac-Fock (MCDF) one, available to carry out high quality atomic calculations for bound states is discussed
International Nuclear Information System (INIS)
Thomaz, M.T.; Toledo Piza, A.F.R. de
1994-01-01
We show that the Hartree-Fock-Bogoliubov (alias Gaussian) approximation of the initial condition problem of the Fermionic Anharmonic Oscillator i equivalent to a bosonic Hamiltonian system of two classical spin. (author)
International Nuclear Information System (INIS)
Cowan, R.D.; Grant, I.P.; Fawcett, B.C.; Rose, S.J.
1985-11-01
A Multi-Configuration-Dirac-Fock (MCDF) computer program is adapted to interface with the Hartree-Fock-Relativistic (HFR) program for the RAL IBM mainframe computer. The two codes are integrated into a package which includes the Zeeman Laboratory Slater parameter optimisation routines as well as new RAL routines to further process the HFR and MCDF output. A description of the adaptions to MCDF and new output extensions is included in this report, and details are given regarding HFR FORTRAN subroutines, and lists of Job Control Language (JCL) files for the complete package. (author)
Synthesis of arbitrary Fock states via conditional measurement on beam splitters
International Nuclear Information System (INIS)
Escher, B.M.; Baseia, B.; Avelar, A.T.
2005-01-01
In a previous work [Opt. Commun. 138, 71 (1997)] a scheme was proposed to create traveling fields in the Fock state |2 J >. Here we show how to extend this result to arbitrary Fock states. The procedure combines one-photon states impinging on a sequence of distinct beam splitters, each one associated with a (zero detection) single-photon photodetector, with optimization of the success probability to get the desired state. Advantages and disadvantages of this scheme are discussed
Testing the multi-configuration time-dependent Hartree-Fock method
International Nuclear Information System (INIS)
Zanghellini, Juergen; Kitzler, Markus; Brabec, Thomas; Scrinzi, Armin
2004-01-01
We test the multi-configuration time-dependent Hartree-Fock method as a new approach towards the numerical calculation of dynamical processes in multi-electron systems using the harmonic quantum dot and one-dimensional helium in strong laser pulses as models. We find rapid convergence for quantities such as ground-state population, correlation coefficient and single ionization towards the exact results. The method converges, where the time-dependent Hartree-Fock method fails qualitatively
GATEWAY Report Brief: SSL Demonstration: Long-Term Evaluation of Indoor Field Performance
Energy Technology Data Exchange (ETDEWEB)
None, None
2017-02-28
Report brief summarizing a GATEWAY program evaluation of the long-term performance characteristics (chromaticity change, maintained illuminance, and operations and maintenance) of LED lighting systems in four field installations previously documented in separate DOE GATEWAY reports.
GATEWAY Demonstrations: Long-Term Evaluation of SSL Field Performance in Select Interior Projects
Energy Technology Data Exchange (ETDEWEB)
Davis, Tess E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Davis, Robert G. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wilkerson, Andrea M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2017-02-28
The GATEWAY program evaluated the long-term performance characteristics (chromaticity change, maintained illuminance, and operations and maintenance) of LED lighting systems in four field installations previously documented in separate DOE GATEWAY reports.
Data-intensive science gateway for rock physicists and volcanologists.
Filgueira, Rosa; Atkinson, Malcom; Bell, Andrew; Main, Ian; Boon, Steve; Meredith, Philp; Kilburn, Christopher
2014-05-01
Scientists have always shared data and mathematical models of the phenomena they study. Rock physics and Volcanology, as well as other solid-Earth sciences, have increasingly used Internet communications and computational renditions of their models for this purpose over the last two decades. Here we consider how to organise rock physics and volcanology data to open up opportunities for sharing and comparing both experiment data from experiments, observations and model runs and analytic interpretations of these data. Our hypothesis is that if we facilitate productive information sharing across those communities by using a new science gateway, it will benefit the science. The proposed science gateway should make the first steps for making existing research practices easier and facilitate new research. It will achieve this by supporting three major functions: 1) sharing data from laboratories and observatories, experimental facilities and models; 2) sharing models of rock fracture and methods for analysing experimental data; and 3) supporting recurrent operational tasks, such as data collection and model application in real time. We report initial work in two projects (NERC EFFORT and NERC CREEP-2) and experience with an early web-accessible protytpe called EFFORT gateway, where we are implementing such information sharing services for those projects. 1. Sharing data: In EFFORT gateway, we are working on several facilities for sharing data: *Upload data: We have designed and developed a new adaptive data transfer java tool called FAST (Flexible Automated Streaming Transfer) to upload experimental data and metadata periodically from laboratories to our repository. *Visualisation: As data are deposited in the repository, a visualisation of the accumulated data is made available for display in the Web portal. *Metadata and catalogues: The gateway uses a repository to hold all the data and a catalogue to hold all the corresponding metadata. 2. Sharing models and methods
Pengembangan SMS Gateway Layanan Informasi Akademik di STMIK GI MDP
Directory of Open Access Journals (Sweden)
Fransiska Prihatini Sihotang
2017-08-01
Full Text Available Information technology can be utilized in education such as e-Learning and Academic Information System. STMIK GI MDP has applied information technology that provides ease for the dissemination of academic information to students. However, the parents of the students have not obtained the academic information of their children due to the lack of internet-related knowledge. Therefore, this study aims to create a service that is able to convey information to parents directly with SMS Gateway service. This research begins with the collection of user needs through observation techniques and interviews to academic staff and parents. Then performed the required feature analysis. Then the design of SMS Gateway application that will be embedded in existing academic applications and coding system. Gammu is used as a link between applications with mobile phones. The result of this research is the application of SMS Gateway service that can give the student academic information to the parents.
Alcohol as a Gateway Drug: A Study of US 12th Graders
Kirby, Tristan; Barry, Adam E.
2012-01-01
Background: The Gateway Drug Theory suggests that licit drugs, such as tobacco and alcohol, serve as a "gateway" toward the use of other, illicit drugs. However, there remains some discrepancy regarding which drug--alcohol, tobacco, or even marijuana--serves as the initial "gateway" drug subsequently leading to the use of…
Global Document Delivery, User Studies, and Service Evaluation: The Gateway Experience
Miller, Rush; Xu, Hong; Zou, Xiuying
2008-01-01
This study examines user and service data from 2002-2006 at the East Asian Gateway Service for Chinese and Korean Academic Journal Publications (Gateway Service), the University of Pittsburgh. Descriptive statistical analysis reveals that the Gateway Service has been consistently playing the leading role in global document delivery service as well…
Koopmans' theorem in the Hartree-Fock method. General formulation
Plakhutin, Boris N.
2018-03-01
This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.
Design and implementation of Skype USB user gateway software
Qi, Yang
2017-08-01
With the widespread application of VoIP, the client with private protocol becomes more and more popular. Skype is one of the representatives. How to connect Skype with PSTN just by Skype client has gradually become hot. This paper design and implement the software based on a kind of USB User Gateway. With the software Skype user can freely communicate with PSTN phone. FSM is designed as the core of the software, and Skype control is separated by the USB Gateway control. In this way, the communication becomes more flexible and efficient. In the actual user testing, the software obtains good results.
Advanced distributed simulation technology: Digital Voice Gateway Reference Guide
Vanhook, Dan; Stadler, Ed
1994-01-01
The Digital Voice Gateway (referred to as the 'DVG' in this document) transmits and receives four full duplex encoded speech channels over the Ethernet. The information in this document applies only to DVG's running firmware of the version listed on the title page. This document, previously named Digital Voice Gateway Reference Guide, BBN Systems and Technologies Corporation, Cambridge, MA 02138, was revised for revision 2.00. This new revision changes the network protocol used by the DVG, to comply with the SINCGARS radio simulation (For SIMNET 6.6.1). Because of the extensive changes to revision 2.00 a separate document was created rather than supplying change pages.
Study of superdeformation at zero spin with Skyrme-Hartree-Fock method
Energy Technology Data Exchange (ETDEWEB)
Takahara, S; Tajima, N; Onishi, N [Tokyo Univ. (Japan)
1998-03-01
Superdeformed (SD) bands have been studied extensively both experimentally and theoretically in the last decade. Since the first observation in {sup 152}Dy in 1986, SD bands have been found in four mass regions, i.e., A {approx} 80, 130, 150 and 190. While these SD bands have been observed only at high spins so far, they may also be present at zero spin like fission isomers in actinide nuclei: The familiar generic argument on the strong shell effect at axis ratio 2:1 does not assume rotations. If non-fissile SD isomers exist at zero spin, they may be utilized to develop new experimental methods to study exotic states, in a similar manner as short-lived high-spin isomers are planned to be utilized as projectiles of fusion reactions in order to populate very high-spin near-yrast states. They will also be useful to test theoretical models whether the models can describe correctly the large deformations of rare-earth nuclei without further complications due to rotations. In this report, we employ the Skyrme-Hartree-Fock method to study the SD states at zero spin. First, we compare various Skyrme force parameter sets to test whether they can reproduce the extrapolated excitation energy of the SD band head of {sup 194}Hg. Second, we systematically search large-deformation solutions with the SkM{sup *} force. The feature of our calculations is that the single-particle wavefunctions are expressed in a three-dimensional-Cartesian-mesh representation. This representation enables one to obtain solutions of various shapes (including SD) without preparing a basis specific to each shape. Solving the mean-field equations in this representation requires, however, a large amount of computation which can be accomplished only with present supercomputers. (author)
Generally covariant Hamilton-Jacobi equation and rotated liquid sphere metrics
International Nuclear Information System (INIS)
Abdil'din, M.M.; Abdulgafarov, M.K.; Abishev, M.E.
2005-01-01
In the work Lense-Thirring problem on corrected Fock's first approximation metrics by Hamilton-Jacobi method considered. Generally covariant Hamilton-Jacobi equation had been sold by separation of variable method. Path equation of probe particle motion in rotated liquid sphere field is obtained. (author)
Enabling South-Africa: development of an intelligent gateway
CSIR Research Space (South Africa)
Evans, ED
1993-08-01
Full Text Available are catered for on all host protocols. The resulting gateway is operated on a sound business footing for the benefit of end-users and expert searchers in Southern Africa. The development of the system and the business are described in the paper....
WorldWideScience.org: the global science gateway.
Fitzpatrick, Roberta Bronson
2009-10-01
WorldWideScience.org is a Web-based global gateway connecting users to both national and international scientific databases and portals. This column will provide background information on the resource as well as introduce basic searching practices for users.
Advances in Planetary Protection at the Deep Space Gateway
Spry, J. A.; Siegel, B.; Race, M.; Rummel, J. D.; Pugel, D. E.; Groen, F. J.; Kminek, G.; Conley, C. A.; Carosso, N. J.
2018-02-01
Planetary protection knowledge gaps that can be addressed by science performed at the Deep Space Gateway in the areas of human health and performance, space biology, and planetary sciences that enable future exploration in deep space, at Mars, and other targets.
Tobacco, the Common Enemy and a Gateway Drug: Policy Implications
Torabi, Mohammad R.; Jun, Mi Kyung; Nowicke, Carole; Seitz de Martinez, Barbara; Gassman, Ruth
2010-01-01
For the four leading causes of death in the United States (heart disease, cancer, stroke and chronic respiratory disease), tobacco use is a common risk factor. Tobacco use is responsible for almost 450,000 deaths per year and impacts the health of every member of our society. Tobacco is a gateway drug for substance abuse. That role is critical to…
Gateway to Careers. Postsecondary VSO Hones Workplace Skills.
Vernezze, Michael; Henkel, Marjorie
1993-01-01
The Gateway Marketing and Management Association is a local chapter of Delta Epsilon Chi, the postsecondary affiliate of Distributive Education Clubs of America. This vocational student organization provides leadership training and marketing skill development to prepare students for competition at state and national levels. (JOW)
Network Gateway Technology: The Issue of Redundancy towards ...
African Journals Online (AJOL)
The Internet has provided advancement in the areas of network and networking facilities. Everyone connected to the Internet is concerned about two basic things: the availability of network services and the speed of the network. Network gateway redundancy technology falls within these categories and happens to be one of ...
A Life-Course Perspective on the "Gateway Hypothesis"
Van Gundy, Karen; Rebellon, Cesar J.
2010-01-01
Drawing on stress and life-course perspectives and using panel data from 1,286 south Florida young adults, we assess three critical questions regarding the role of marijuana in the "gateway hypothesis." First, does teen marijuana use independently (causally) affect subsequent use of more dangerous substances? Second, if so, does that…
Coal comprehensive utilization is the gateway for Shanxi Province
International Nuclear Information System (INIS)
Ma, L.; Gui, G.
1997-01-01
Shanxi Province is abundant in coal reserve. Taiyuan Coal Gasification Corporation is a large sized union enterprise engaged in comprehensive use of coal in Shanxi province, and significant economic, social, environmental benefits have been brought forth with it. This leads people to believe that coal comprehensive utilization is the gateway for Shanxi Province in the fields of improvement of environment and development of economy
Network Gateway Technology: The Issue of Redundancy towards ...
African Journals Online (AJOL)
Everyone connected to the Internet is concerned about two basic things: the availability of network services and the speed of the network. Network gateway redundancy technology falls within these categories and happens to be one of the newest technologies which only few companies, such as mobile companies and ...
Directory of Open Access Journals (Sweden)
Stephen Nkansah-Amankra
2016-12-01
Full Text Available To evaluate the consistency of the relationship between early drug use in adolescence and illegal drug use in adulthood as proposed in the “gateway theory” and to determine whether pre-existing depressive symptoms modifies this relationship. We used contractual data from the National Longitudinal Study of Adolescent to Adult health data spanning a 14 year period. We assessed the relationship between gateway drugs at baseline (age 11–20 years and drug use in adulthood using generalized estimating equation (GEE regression models. Gateways drugs used in early adolescence were significantly associated with marijuana use, illegal drugs and cocaine in older adolescence, but over time these relationships were not consistent in adulthood. Changes in the pattern of psychoactive drug use were important predictors of drug use in adulthood. A history of higher depressive symptoms was associated with higher frequencies of psychoactive drug use over time. Users of mental health services in adolescence were less likely to use drugs in older adolescence and in adulthood. Relationships between early drug use and later drug use in adulthood cannot be solely explained by the gateway hypothesis. Collectively, adolescent drug prevention and treatment programs should apply theory-based and evidence-proven multisectoral intervention strategies rather than providing a brief counseling on individual's behaviors. This evidence should include understanding that changes in behavior should involve broader analyses of the underlying social context for drug use and in particular the role of the community social norms in driving a group's behaviors.
The Dirac equation in the Lobachevsky space-time
International Nuclear Information System (INIS)
Paramonov, D.V.; Paramonova, N.N.; Shavokhina, N.S.
2000-01-01
The product of the Lobachevsky space and the time axis is termed the Lobachevsky space-time. The Lobachevsky space is considered as a hyperboloid's sheet in the four-dimensional pseudo-Euclidean space. The Dirac-Fock-Ivanenko equation is reduced to the Dirac equation in two special forms by passing from Lame basis in the Lobachevsky space to the Cartesian basis in the enveloping pseudo-Euclidean space
Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P
2011-06-28
The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.
International Nuclear Information System (INIS)
Brics, M; Rapp, J; Bauer, D
2017-01-01
The N -particle wavefunction has too many dimensions for a direct time propagation of a many-body system according to the time-dependent Schrödinger equation (TDSE). On the other hand, time-dependent density functional theory (TDDFT) tells us that the single-particle density is, in principle, sufficient. However, a practicable equation of motion for the accurate time evolution of the single-particle density is unknown. It is thus an obvious idea to propagate a quantity which is not as reduced as the single-particle density but less dimensional than the N -body wavefunction. Recently, we have introduced time-dependent renormalized-natural-orbital theory (TDRNOT). TDRNOT is based on the propagation of the eigenfunctions of the one-body reduced density matrix, the so-called natural orbitals. In this paper we demonstrate how TDRNOT is related to the multi-configurational time-dependent Hartree–Fock (MCTDHF) approach. We also compare the performance of MCTDHF and TDRNOT versus the TDSE for single-photon double ionization (SPDI) of a 1D helium model atom. SPDI is one of the effects where TDDFT does not work in practice, especially if one is interested in correlated photoelectron spectra, for which no explicit density functional is known. (paper)
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory
DEFF Research Database (Denmark)
Dall'Acqua, Anna; Solovej, Jan Philip
2010-01-01
We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.
Losilla, Sergio A; Watson, Mark A; Aspuru-Guzik, Alán; Sundholm, Dage
2015-05-12
We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.
The total Hartree-Fock energy-eigenvalue sum relationship in atoms
International Nuclear Information System (INIS)
Sen, K.D.
1979-01-01
Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, nucleus-electron attraction energy and electron-electron repulsion energy in atoms a simple polynomial expansion in Z is obtained for the sum of the eigenvalues which can be used to calculate the total Hartree-Fock energy. Numerical results are presented for 2-10 electron series to show that the present relationship is a better approximation than the other available energy-eigenvalue relationships. (author)
International Nuclear Information System (INIS)
Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute
2009-01-01
In this paper, the possibility is explored to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known 'density fitting' approximation is used. The exchange part is formed by semi-numerical integration techniques that are closely related to Friesner's pioneering pseudo-spectral approach. Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and density fitting is also proposed. Both Split-RI-J and COSX scale very well with the highest angular momentum in the basis sets. It is shown that for extended basis sets speed-ups of up to two orders of magnitude compared to traditional implementations can be obtained in this way. Total energies are reproduced with an average error of <0.3 kcal/mol as determined from extended test calculations with various basis sets on a set of 26 molecules with 20-200 atoms and up to 2000 basis functions. Reaction energies agree to within 0.2 kcal/mol (Hartree-Fock) or 0.05 kcal/mol (hybrid DFT) with the canonical values. The COSX algorithm parallelizes with a speedup of 8.6 observed for 10 processes. Minimum energy geometries differ by less than 0.3 pm in the bond distances and 0.5 deg. in the bond angels from their canonical values. These developments enable highly efficient and accurate self-consistent field calculations including nonlocal Hartree-Fock exchange for large molecules. In combination with the RI-MP2 method and large basis sets, second-order many body perturbation energies can be obtained for medium sized molecules with unprecedented efficiency. The algorithms are implemented into the ORCA electronic structure system
ATLAS TDAQ application gateway upgrade during LS1
KOROL, A; The ATLAS collaboration; BOGDANCHIKOV, A; BRASOLIN, F; CONTESCU, A C; DUBROV, S; HAFEEZ, M; LEE, C J; SCANNICCHIO, D A; TWOMEY, M; VORONKOV, A; ZAYTSEV, A
2014-01-01
The ATLAS Gateway service is implemented with a set of dedicated computer nodes to provide a fine-grained access control between CERN General Public Network (GPN) and ATLAS Technical Control Network (ATCN). ATCN connects the ATLAS online farm used for ATLAS Operations and data taking, including the ATLAS TDAQ (Trigger and Data Aquisition) and DCS (Detector Control System) nodes. In particular, it provides restricted access to the web services (proxy), general login sessions (via SSH and RDP protocols), NAT and mail relay from ATCN. At the Operating System level the implementation is based on virtualization technologies. Here we report on the Gateway upgrade during Long Shutdown 1 (LS1) period: it includes the transition to the last production release of the CERN Linux distribution (SLC6), the migration to the centralized configuration management system (based on Puppet) and the redesign of the internal system architecture.
Efficient preparation of shuffled DNA libraries through recombination (Gateway) cloning.
Lehtonen, Soili I; Taskinen, Barbara; Ojala, Elina; Kukkurainen, Sampo; Rahikainen, Rolle; Riihimäki, Tiina A; Laitinen, Olli H; Kulomaa, Markku S; Hytönen, Vesa P
2015-01-01
Efficient and robust subcloning is essential for the construction of high-diversity DNA libraries in the field of directed evolution. We have developed a more efficient method for the subcloning of DNA-shuffled libraries by employing recombination cloning (Gateway). The Gateway cloning procedure was performed directly after the gene reassembly reaction, without additional purification and amplification steps, thus simplifying the conventional DNA shuffling protocols. Recombination-based cloning, directly from the heterologous reassembly reaction, conserved the high quality of the library and reduced the time required for the library construction. The described method is generally compatible for the construction of DNA-shuffled gene libraries. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.
Virtual Experiments on the Neutron Science TeraGrid Gateway
International Nuclear Information System (INIS)
Lynch, Vickie E; Cobb, John W; Farhi, Emmanuel N; Miller, Stephen D; Taylor, M
2008-01-01
The TeraGrid's outreach effort to the neutron science community is creating an environment that is encouraging the exploration of advanced cyberinfrastructure being incorporated into facility operations in a way that leverages facility operations to multiply the scientific output of its users, including many NSF supported scientists in many disciplines. The Neutron Science TeraGrid Gateway serves as an exploratory incubator for several TeraGrid projects. Virtual neutron scattering experiments from one exploratory project will be highlighted
Europe in global maritime flows: Gateways, forelands, and subnetworks
Ducruet , César; Joly , Olivier; Le Cam , Marine
2014-01-01
The position of Europe in maritime flows is demonstrated by the connections of its port gateways with the rest of the world. Such connections vary from one port to another in terms of traffic concentration and geographic coverage, dependent on multiple factors including origin-destination time and cost factors, shipper and ocean carrier decisions, and the size, quality, and specialization of local port infrastructures. A key research challenge is therefore to unravel the relationships between...
Eocene cooling linked to early flow across the Tasmanian Gateway.
Bijl, Peter K; Bendle, James A P; Bohaty, Steven M; Pross, Jörg; Schouten, Stefan; Tauxe, Lisa; Stickley, Catherine E; McKay, Robert M; Röhl, Ursula; Olney, Matthew; Sluijs, Appy; Escutia, Carlota; Brinkhuis, Henk
2013-06-11
The warmest global temperatures of the past 85 million years occurred during a prolonged greenhouse episode known as the Early Eocene Climatic Optimum (52-50 Ma). The Early Eocene Climatic Optimum terminated with a long-term cooling trend that culminated in continental-scale glaciation of Antarctica from 34 Ma onward. Whereas early studies attributed the Eocene transition from greenhouse to icehouse climates to the tectonic opening of Southern Ocean gateways, more recent investigations invoked a dominant role of declining atmospheric greenhouse gas concentrations (e.g., CO2). However, the scarcity of field data has prevented empirical evaluation of these hypotheses. We present marine microfossil and organic geochemical records spanning the early-to-middle Eocene transition from the Wilkes Land Margin, East Antarctica. Dinoflagellate biogeography and sea surface temperature paleothermometry reveal that the earliest throughflow of a westbound Antarctic Counter Current began ~49-50 Ma through a southern opening of the Tasmanian Gateway. This early opening occurs in conjunction with the simultaneous onset of regional surface water and continental cooling (2-4 °C), evidenced by biomarker- and pollen-based paleothermometry. We interpret that the westbound flowing current flow across the Tasmanian Gateway resulted in cooling of Antarctic surface waters and coasts, which was conveyed to global intermediate waters through invigorated deep convection in southern high latitudes. Although atmospheric CO2 forcing alone would provide a more uniform middle Eocene cooling, the opening of the Tasmanian Gateway better explains Southern Ocean surface water and global deep ocean cooling in the apparent absence of (sub-) equatorial cooling.
Expansion of the gateway multisite recombination cloning toolkit.
Shearin, Harold K; Dvarishkis, Alisa R; Kozeluh, Craig D; Stowers, R Steven
2013-01-01
Precise manipulation of transgene expression in genetic model organisms has led to advances in understanding fundamental mechanisms of development, physiology, and genetic disease. Transgene construction is, however, a precondition of transgene expression, and often limits the rate of experimental progress. Here we report an expansion of the modular Gateway MultiSite recombination-cloning platform for high efficiency transgene assembly. The expansion includes two additional destination vectors and entry clones for the LexA binary transcription system, among others. These new tools enhance the expression levels possible with Gateway MultiSite generated transgenes and make possible the generation of LexA drivers and reporters with Gateway MultiSite cloning. In vivo data from transgenic Drosophila functionally validating each novel component are presented and include neuronal LexA drivers, LexAop2 red and green fluorescent synaptic vesicle reporters, TDC2 and TRH LexA, GAL4, and QF drivers, and LexAop2, UAS, and QUAS channelrhodopsin2 T159C reporters.
Design of a multimedia gateway for mobile devices
Hens, Raf; Goeminne, Nico; Van Hoecke, Sofie; Verdickt, Tom; Bouve, Thomas; Gielen, Frank; Demeester, Piet
2005-03-01
Although mobile users are currently offered a lot more capabilities on their mobile devices, they still experience some limitations. They can surf the Internet, read their e-mail and receive MMS messages, but they have limited processing power, storage capacity and bandwidth and are limited in their access to peripherals (e.g. printers). We have designed and implemented a multimedia gateway for mobile devices that reduces these limitations. It gives the mobile devices transparent access to high capacity devices connected to the gateway, which is built around a central, modularly extensible server that can run on any PC or home gateway. It manages two sets of modules: one set offering the actual services and another set handling the IP-based wireless interaction with the client applications on the mobile devices. These modules can be added and removed dynamically, offering new services on the fly. Currently services for storage, printing, domotics and playing music are provided. Others can easily be added later on. This paper discusses the architecture and development, the management of modules, the actual services and their benefits. Besides a proprietary implementation, it also looks into OSGi and how both platforms compare to each other, concerning design, architecture, ease of development, functionality, ...
International Nuclear Information System (INIS)
Redon, N.; Meyer, J.; Meyer, M.
1989-01-01
An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics
DEFF Research Database (Denmark)
Sok, Jérémy Vithya
2016-01-01
The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence...
Fock model and Segal-Bargmann transform for minimal representations of Hermitian Lie groups
DEFF Research Database (Denmark)
Hilgert, Joachim; Kobayashi, Toshiyuki; Möllers, Jan
2012-01-01
For any Hermitian Lie group G of tube type we construct a Fock model of its minimal representation. The Fock space is defined on the minimal nilpotent K_C-orbit X in p_C and the L^2-inner product involves a K-Bessel function as density. Here K is a maximal compact subgroup of G, and g......_C=k_C+p_C is a complexified Cartan decomposition. In this realization the space of k-finite vectors consists of holomorphic polynomials on X. The reproducing kernel of the Fock space is calculated explicitly in terms of an I-Bessel function. We further find an explicit formula of a generalized Segal-Bargmann transform which...... intertwines the Schroedinger and Fock model. Its kernel involves the same I-Bessel function. Using the Segal--Bargmann transform we also determine the integral kernel of the unitary inversion operator in the Schroedinger model which is given by a J-Bessel function....
Damping of monopole vibrations in time dependent Hartree-Fock theory
International Nuclear Information System (INIS)
Vautherin, D.; Stringari, S.
1979-01-01
Monopole vibrations in oxygen-16 and calcium-40 have been investigated in time-dependent Hartree-Fock theory. The characteristic damping time obtained is tau approximately 1.5x10 -22 sec. This value is in good agreement with the width of the monopole mode calculated in the random phase approximation
The spectrum of 12C in a multi-configuration Hartree-Fock Basis
International Nuclear Information System (INIS)
Amos, K.; Morrison, I.; Smith, R.; Schmid, K.W.
1981-01-01
The energy level spectrum of 12 C is calculated in a truncated but large shell model space of projected one particle-one hole Hartree Fock determinants using a realistic G-matrix. Predictions of electromagnetic decays and electron scattering form factors are compared with experimental values
Fock space representation of differential calculus on the noncommutative quantum space
International Nuclear Information System (INIS)
Mishra, A.K.; Rajasekaran, G.
1997-01-01
A complete Fock space representation of the covariant differential calculus on quantum space is constructed. The consistency criteria for the ensuing algebraic structure, mapping to the canonical fermions and bosons and the consequences of the new algebra for the statistics of quanta are analyzed and discussed. The concept of statistical transmutation between bosons and fermions is introduced. copyright 1997 American Institute of Physics
Orbital and total atomic momentum expectation values with Roothaan-Hartree-Fock wave functions
International Nuclear Information System (INIS)
De La Vega, J.M.G.; Miguel, B.
1993-01-01
Orbital and total momentum expectation values are computed using the Roothaan-Hartree-Fock wave functions of Clementi and Roetti. These values are calculated analytically and may be used to study the quality of basis sets. Tabulations for ground and excited states of atoms from Z = 2 to Z = 54 are presented. 23 refs., 1 tab
Energy Technology Data Exchange (ETDEWEB)
Dupuis, M. (ed.)
1981-02-01
Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)
Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.
Nascimento, Daniel R; DePrince, A Eugene
2018-05-08
The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ 2 and Ŝ 3 ) symmetry breaking properties. When imposing Ŝ 2 and Ŝ 3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H 2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ 2 and Ŝ 3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory.
Method of renormalization potential for one model of Hartree-Fock-Slater type
Zasorin, Y V
2002-01-01
A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential
Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions
Visscher, L; Dyall, KG
1997-01-01
Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The
International Nuclear Information System (INIS)
Dupuis, M.
1981-02-01
Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted
Dirac-Hartree-Fock studies of X-ray transitions in meitnerium
International Nuclear Information System (INIS)
Thierfelder, C.; Schwerdtfeger, P.; Hessberger, F.P.; Hofmann, S.
2008-01-01
The K -shell and L -shell ionizations potentials for 268 109 Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K α1 transition energies for different ionization states are accurately predicted and compared with recent experiments in the α -decay of 272 111 Rg. (orig.)
The use and effectiveness of the eLib subject gateways: a preliminary investigation
Mackie, M.; Burton, P.F.
1999-01-01
Internet subject gateways were set up under the Electronic Libraries Programme (eLib) in order to address some of the problems of searching the Internet which have been identified by information professionals, i.e. locating relevant, good quality information. This preliminary study examines the extent to which academics in two universities use three eLib subject gateways (EEVL, OMNI and SOSIG). The results are generally encouraging for the eLib programme, but it is necessary for the gateways ...
A Remote Health Monitoring System for the Elderly Based on Smart Home Gateway
Guan, Kai; Shao, Minggang; Wu, Shuicai
2017-01-01
This paper proposed a remote health monitoring system for the elderly based on smart home gateway. The proposed system consists of three parts: the smart clothing, the smart home gateway, and the health care server. The smart clothing collects the elderly's electrocardiogram (ECG) and motion signals. The home gateway is used for data transmission. The health care server provides services of data storage and user information management; it is constructed on the Windows-Apache-MySQL-PHP (WAMP) ...
International Nuclear Information System (INIS)
Cobb, John W.; Geist, Al; Kohl, James Arthur; Miller, Stephen D; Peterson, Peter F.; Pike, Gregory; Reuter, Michael A; Swain, William; Vazhkudai, Sudharshan S.; Vijayakumar, Nithya N.
2006-01-01
The National Science Foundation's (NSF's) Extensible Terascale Facility (ETF), or TeraGrid (1) is entering its operational phase. An ETF science gateway effort is the Neutron Science TeraGrid Gateway (NSTG.) The Oak Ridge National Laboratory (ORNL) resource provider effort (ORNL-RP) during construction and now in operations is bridging a large scale experimental community and the TeraGrid as a large-scale national cyberinfrastructure. Of particular emphasis is collaboration with the Spallation Neutron Source (SNS) at ORNL. The U.S. Department of Energy's (DOE's) SNS (2) at ORNL will be commissioned in spring of 2006 as the world's brightest source of neutrons. Neutron science users can run experiments, generate datasets, perform data reduction, analysis, visualize results; collaborate with remotes users; and archive long term data in repositories with curation services. The ORNL-RP and the SNS data analysis group have spent 18 months developing and exploring user requirements, including the creation of prototypical services such as facility portal, data, and application execution services. We describe results from these efforts and discuss implications for science gateway creation. Finally, we show incorporation into implementation planning for the NSTG and SNS architectures. The plan is for a primarily portal-based user interaction supported by a service oriented architecture for functional implementation
Multi-Gateway-Based Energy Holes Avoidance Routing Protocol for WSN
Directory of Open Access Journals (Sweden)
Rohini Sharma
2016-04-01
Full Text Available In wireless sensor networks (WSNs, efficient energy conservation is required to prolong the lifetime of the network. In this work, we have given emphasis on balanced energy consumption and energy holes avoidance. This paper proposes a multi-gateway-based approach to reduce the transmission distance between the sender and the sink node. The area to be monitored is divided into regions and gateway nodes are deployed at optimal positions. We have designed a transmission scheme, in which sensors in the sink region communicate directly to the sink, sensors in the gateway region communicate directly to the gateway, and sensors in the cluster region transmit their data directly to their respective cluster head which transmits data to the gateway in its region. If the distance between a cluster head and the sink is less than the distance between the cluster head and the gateway node, the cluster head transmits data to the sink instead of the gateway node. We have compared the proposed protocol with Low-Energy Adaptive Clustering Hierarchy (LEACH, Gateway Based Energy Aware Multi-Hop Routing (M-GEAR, and Gateway Based Stable Election Protocol (GSEP protocols. The protocol performs better than other protocols in terms of throughput, stability period, lifetime, residual energy, and the packet transmitted to the sink.
A Planetary Defense Gateway for Smart Discovery of relevant Information for Decision Support
Bambacus, Myra; Yang, Chaowei Phil; Leung, Ronald Y.; Barbee, Brent; Nuth, Joseph A.; Seery, Bernard; Jiang, Yongyao; Qin, Han; Li, Yun; Yu, Manzhu;
2017-01-01
A Planetary Defense Gateway for Smart Discovery of relevant Information for Decision Support presentation discussing background, framework architecture, current results, ongoing research, conclusions.
Microscopic descriptions of the superdeformed bands in the region A 190: Bohr and Routhian Hamiltonians in the Hartree-Fock-Bogolyubov approximation
International Nuclear Information System (INIS)
Libert, J.; Girod, M.; Delaroche, J-P.; Berger, J-F.; Romain, P.; Peru, S.
1997-01-01
The superdeformed bands of the nuclei in the region A = 190 were described by two microscopic approaches using Gogny D1 finite range interaction. The first one consists in building a Bohr Hamiltonian in the framework of Gauss overlap approximation (GOA) of the generator-coordinate method, starting from Hartree-Fock-Bogolyubov solutions under quadrupole constraints. This collective Hamiltonian microscopically determined for five quadrupolar variables is then diagonalized by a projection method on a collective based adapted to the large variety of the deformations to be considered. A special attention was given to the precise definition of the under-barrier collective wavefunctions (for which an original method of solving the collective Schroedinger equation was developed) in order to described correctly the lifetime of the shape isomeric states. The other approach, that of Routhian is based also on the Hartree-Fock-Bogolyubov approximation. The calculations are carried out with and without restoring the broken symmetry associated to the particle numbers (as given by Lipkin-Nogami). The results (excitation energies, moments of inertia, etc...) of the two calculation methods are compared with most recent experimental data. The existence of the superdeformed bands corresponding to vibrational excitations similar to those appearing in β and γ bands is proposed
Energy Technology Data Exchange (ETDEWEB)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
International Nuclear Information System (INIS)
Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon
2015-01-01
The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects
International Nuclear Information System (INIS)
Baldin, A.M.
1999-01-01
The development of the gauge symmetry has resulted in a complete determination of the Lagrangians for electromagnetic, weak, strong and gravitational interactions and has created illusions about the construction of 'the theory of everything'. However, in just the same way as in classical physics, it became clear that the deductive obtaining of solutions (laws of Nature) is based not only on the principle of the Lagrangian symmetry. To find unambiguously solutions some additional conditions are needed without which the solutions of the Lagrange equations are ambiguous. The additional conditions such as hypotheses about the integral symmetries of solutions, the boundary and initial conditions, the constants entering Lagrangians, and so on are essential so that in a number of cases it is possible to construct models (solutions, laws of Nature) without the recourse to the Lagrange method. An example of using such an approach in one of the rapidly developing domains of modern physics, namely relativistic nuclear physics, is given. An exact mathematical language of the gauge symmetry is the differential geometry and that of the additional conditions in the topology, the parameter space properties as a whole. In the present paper the fundamental contribution of V.A. Fock to the development of the concept of space, the primary concept of physics, is given
Energy Technology Data Exchange (ETDEWEB)
Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)
2015-06-07
The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.
Gateway to the Syriac Saints: A Database Project
Directory of Open Access Journals (Sweden)
Jeanne-Nicole Mellon Saint-Laurent
2016-04-01
Full Text Available This article describes The Gateway to the Syriac Saints, a database project developed by the Syriac Reference Portal (www.syriaca.org. It is a research tool for the study of Syriac saints and hagiographic texts. The Gateway to the Syriac Saints is a two-volume database: 1 Qadishe and 2 Bibliotheca Hagiographica Syriaca Electronica (BHSE. Hagiography, the lives of the saints, is a multiform genre. It contains elements of myth, history, biblical exegesis, romance, and theology. The production of saints’ lives blossomed in late antiquity alongside the growth of the cult of the saints. Scholars have attended to hagiographic traditions in Greek and Latin, but many scholars have yet to discover the richness of Syriac hagiographic literature: the stories, homilies, and hymns on the saints that Christians of the Middle East told and preserved. It is our hope that our database will give scholars and students increased access to these traditions to generate new scholarship. The first volume, Qadishe or “saints” in Syriac, is a digital catalogue of saints or holy persons venerated in the Syriac tradition. Some saints are native to the Syriac-speaking milieu, whereas others come from other linguistic or cultural traditions. Through the translation of their hagiographies and the diffusion of saints’ cults in the late antique world, saints were adopted, “imported,” and appropriated into Syriac religious memory. The second volume, the BHSE, focuses on Syriac hagiographic texts. The BHSE contains the titles of over 1000 Syriac stories, hymns, and homilies on saints. It also includes authors’ or hagiographers’ names, the first and last lines of the texts (in Syriac, English, and French, bibliographic information, and the names of the manuscripts containing these hagiographic works. We have also listed modern and ancient translations of these works. All of the data in the Gateway to the Syriac Saints has been encoded in TEI, and it is fully
Lyceum: A Multi-Protocol Digital Library Gateway
Maa, Ming-Hokng; Nelson, Michael L.; Esler, Sandra L.
1997-01-01
Lyceum is a prototype scalable query gateway that provides a logically central interface to multi-protocol and physically distributed, digital libraries of scientific and technical information. Lyceum processes queries to multiple syntactically distinct search engines used by various distributed information servers from a single logically central interface without modification of the remote search engines. A working prototype (http://www.larc.nasa.gov/lyceum/) demonstrates the capabilities, potentials, and advantages of this type of meta-search engine by providing access to over 50 servers covering over 20 disciplines.
The MIM web gateway to IP multicast e-meetings
Parviainen, Roland; Parnes, Peter
2003-12-01
As video conferencing and e-meeting systems are used more and more on the Internet and in businesses it becomes increasingly important to be able to participate from any computer at any location. Often this is impossible, since these systems requires often special software that are not available everywhere or impossible to install for administrative reasons. Many locations also lack the necessary network infrastructure such as IP multicast. This paper presents a WWW gateway system that enables users to participate using only a standard web browser. The design and architecture of the system are described and performance tests that show the scalability of the system are also presented.
European Film Gateway projekt EFG1914 / Ivi Tomingas
Tomingas, Ivi
2015-01-01
Saja aasta möödumise puhul Esimesest maailmasõjast kutsus Euroopa Komisjon ellu European Film Gateway projekti EFG 1914. Avalikkusele on nüüd kättesaadav 660 tundi digiteeritud filme ja 5500 plakatit, fotot ja dokumenti. Nendega saab tutvuda aadressidel http://project.efg1914.eu ja http://www.europeanfilmgateway.eu/content/efg1914-project. Rahvusarhiivist on portaali lisatud kaks tundi Johannes Pääsukese ülesvõetud etnograafilist materjali, Pathé ringvaade nr. 17 (sõjategevus 1917) ja Theodor Lutsu film "Noored kotkad" (1927) ning Karl Akeli ja Johann Ostrati fotosid
RANCANGAN PROTOTYPE ALAT PEMANTAU JUMLAH PENGUNJUNG MINIMARKET BERBASIS SMS GATEWAY
Directory of Open Access Journals (Sweden)
Suleman Suleman
2016-03-01
Full Text Available Abstract - Has designed and implemented the monitoring system, the number of visitors to the minimart based sms gateway using microcontroller ATMega8. If the first minimarket (glass was opened, then automatically limit switch 1 on the first door is depressed, so that would indicate to the microcontroller to give orders to the wavecom modem convert to the owner. The second condition, namely if the minimarket is closed then automatically limit switch 2 is depressed, it will then indicate to the microcontroller to give orders to the wavecom modem for sending sms to the owner. The design of this system using the method of architecture that consists of several stages, namely, (1 analysis of needs, (2, (3 design, Implementation arrangements, Testing tools (4, (5 test procedure and (6 Making Tools. The hardware consists of a limit switch, infrared, ATMega8 microcontroller as a minimum system controller circuit controller inputs and outputs, the output display circuit using IC MAX 232 wavecom modem that is linked to. The software is written with BASCOM-AVR Keyword : Design Of Prototype Tools Monitor The Number Of Visitors To The Minimarket, SMS Gateway Abstrak - Telah dirancang dan implementasikan sistem pemantau jumlah pengunjung minimarket berbasis sms gateway menggunakan mikrokontroler ATMega8. Jika pintu minimarket pertama (kaca dibuka, maka secara otomatis limit switch 1 yang terdapat pada pintu pertama tertekan, sehingga akan mengindikasikan kepada mikrokontroler untuk memberikan perintah kepada modem wavecom untuk menggirimkan sms kepada owner. Keadaan kedua yaitu jika pintu minimarket ditutup maka secara otomatis limit switch 2 tertekan, kemudian akan mengindikasikan kepada mikrokontroler untuk memberikan perintah kepada modem wavecom untuk mengirimkan sms kepada owner. Perancangan sistem ini menggunakan metode rancang bangun yang terdiri beberapa tahap yaitu, (1 Analisis kebutuhan, (2 Perancangan, (3 Implementasi rangkaian, (4 Pengujian alat
Construction of gateway-compatible yeast two-hybrid vectors for ...
African Journals Online (AJOL)
Yeast two-hybrid system combined with the gateway technology will greatly facilitate the cloning of interested DNA fragment into yeast two-hybrid vectors and therefore increase the efficiency of yeast two-hybrid analysis. In this study, we constructed a pair of Gateway-compatible yeast two-hybrid vectors pBTM116GW and ...
Construction of gateway-compatible yeast two-hybrid vectors for ...
African Journals Online (AJOL)
USER
2010-03-01
Mar 1, 2010 ... vectors pBTM116GW and pVP16GW by introducing the gateway cassette ... Key words: Yeast two-hybrid, gateway cloning technology, protein interaction. .... cycling parameters were as follows: an initial denaturation step at.
Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions
International Nuclear Information System (INIS)
Ishikawa, Y.; Quiney, H.M.
1993-01-01
A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to Z=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence
Teleportation of displaced Fock states: Fidelity and their teleported photon number distributions
Energy Technology Data Exchange (ETDEWEB)
Quintero, William; Ladera, Celso L, E-mail: clladera@usb.ve [Departamento de Fisica, Universidad Simon BolIvar, Apdo. 89000, Caracas 1086 (Venezuela, Bolivarian Republic of)
2011-01-01
We consider the teleportation of displaced Fock states which are highly non-classical states of the quantized electromagnetic field which have a set of remarkable quantum properties that include the peculiar oscillations of their photon number distributions. We use the transfer operator formalism to show that the quantum teleportation of a DFS renders a finite superposition of orthonormal DFS's and find its explicit mathematical expression in terms of the compression parameter of the correlated EPR states of the quantum channel. The expression for a teleported Fock state is also derived as a particular case of DFS's teleportation. We finally apply these results to study the fidelity of the teleportation of DFS's and the teleportation of their photon number statistics.
The Mehler-Fock transform of general order and arbitrary index and its inversion
Directory of Open Access Journals (Sweden)
Cyril Nasim
1984-01-01
Full Text Available An integral transform involving the associated Legendre function of zero order, P−12+iτ(x, x∈[1,∞, as the kernel (considered as a function of τ, is called Mehler-Fock transform. Some generalizations, involving the function P−12+iτμ(x, where the order μ is an arbitrary complex number, including the case when μ=0,1,2,… have been known for some time. In this present note, we define a general Mehler-Fock transform involving, as the kernel, the Legendre function P−12+tμ(x, of general order μ and an arbitrary index −12+t, t=σ+iτ, −∞<τ<∞. Then we develop a symmetric inversion formulae for these transforms. Many well-known results are derived as special cases of this general form. These transforms are widely used for solving many axisymmetric potential problems.
Teleportation of displaced Fock states: Fidelity and their teleported photon number distributions
International Nuclear Information System (INIS)
Quintero, William; Ladera, Celso L
2011-01-01
We consider the teleportation of displaced Fock states which are highly non-classical states of the quantized electromagnetic field which have a set of remarkable quantum properties that include the peculiar oscillations of their photon number distributions. We use the transfer operator formalism to show that the quantum teleportation of a DFS renders a finite superposition of orthonormal DFS's and find its explicit mathematical expression in terms of the compression parameter of the correlated EPR states of the quantum channel. The expression for a teleported Fock state is also derived as a particular case of DFS's teleportation. We finally apply these results to study the fidelity of the teleportation of DFS's and the teleportation of their photon number statistics.
The light-cone Fock state expansion and hadron physics phenomenology
International Nuclear Information System (INIS)
Brodsky, S.J.
1997-06-01
The light-cone Fock expansion is defined in the following way: one first constructs the light-cone time evolution operator and the invariant mass operator in light-cone gauge from the QCD Lagrangian. The total longitudinal momentum and transverse momenta are conserved, i.e. are independent of the interactions. The matrix elements of the invariant mass operator on the complete orthonormal basis of the free theory can then be constructed. The matrix elements connect Fock states differing by 0, 1, or 2 quark or gluon quanta, and they include the instantaneous quark and gluon contributions imposed by eliminating dependent degrees of freedom in light-cone gauge. Applications of light-cone methods to QCD phenomenology are briefly described
A semiclassical approach to many-body interference in Fock-space
Energy Technology Data Exchange (ETDEWEB)
Engl, Thomas
2015-11-01
Many-body systems draw ever more physicists' attention. Such an increase of interest often comes along with the development of new theoretical methods. In this thesis, a non-perturbative semiclassical approach is developed, which allows to analytically study many-body interference effects both in bosonic and fermionic Fock space and is expected to be applicable to many research areas in physics ranging from Quantum Optics and Ultracold Atoms to Solid State Theory and maybe even High Energy Physics. After the derivation of the semiclassical approximation, which is valid in the limit of large total number of particles, first applications manifesting the presence of many-body interference effects are shown. Some of them are confirmed numerically thus verifying the semiclassical predictions. Among these results are coherent back-/forward-scattering in bosonic and fermionic Fock space as well as a many-body spin echo, to name only the two most important ones.
Unitary evolution and uniqueness of the Fock quantization in flat cosmologies
International Nuclear Information System (INIS)
Marugán, G A Mena; Błas, D Martín-de; Gomar, L Castelló
2013-01-01
We study the Fock quantization of scalar fields with a time dependent mass in cosmological scenarios with flat compact spatial sections. This framework describes physically interesting situations like, e.g., cosmological perturbations in flat Friedmann-Robertson-Walker spacetimes, generally including a suitable scaling of them by a background function. We prove that the requirements of vacuum invariance under the spatial isometries and of a unitary quantum dynamics select (a) a unique canonical pair of field variables among all those related by time dependent canonical transformations which scale the field configurations, and (b) a unique Fock representation for the canonical commutation relations of this pair of variables. The proof is generalizable to any compact spatial topology in three or less dimensions, though we focus on the case of the three-torus owing to the especially relevant implications.
A uniqueness criterion for the Fock quantization of scalar fields with time-dependent mass
International Nuclear Information System (INIS)
Cortez, Jeronimo; Mena Marugan, Guillermo A; Olmedo, Javier; Velhinho, Jose M
2011-01-01
A major problem in the quantization of fields in curved spacetimes is the ambiguity in the choice of a Fock representation for the canonical commutation relations. There exists infinite number of choices leading to different physical predictions. In stationary scenarios, a common strategy is to select a vacuum (or a family of unitarily equivalent vacua) by requiring invariance under the spacetime symmetries. When stationarity is lost, a natural generalization consists in replacing time invariance by unitarity in the evolution. We prove that when the spatial sections are compact, the criterion of a unitary dynamics, together with the invariance under the spatial isometries, suffices to select a unique family of Fock quantizations for a scalar field with time-dependent mass. (fast track communication)
Graded Fock-like representations for a system of algebraically interacting paraparticles
International Nuclear Information System (INIS)
Kanakoglou, Konstantinos; Herrera-Aguilar, Alfredo
2011-01-01
We will present and study an algebra describing a mixed paraparticle model, known in the bibliography as 'The Relative Parabose Set (RPBS)'. Focusing in the special case of a single parabosonic and a single parafermionic degree of freedom P (1,1) BF , we will construct a class of Fock-like representations of this algebra, dependent on a positive parameter p a kind of generalized parastatistics order. Mathematical properties of the Fock-like modules will be investigated for all values of p and constructions such as ladder operators, irreducibility (for the carrier spaces) and (Z 2 x Z 2 )-gradings (for both the carrier spaces and the algebra itself) will be established.
A Hartree–Fock study of the confined helium atom: Local and global basis set approaches
Energy Technology Data Exchange (ETDEWEB)
Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)
2016-02-15
Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.
Dynamic equations for gauge-invariant wave functions
International Nuclear Information System (INIS)
Kapshaj, V.N.; Skachkov, N.B.; Solovtsov, I.L.
1984-01-01
The Bethe-Salpeter and quasipotential dynamic equations for wave functions of relative quark motion, have been derived. Wave functions are determined by the gauge invariant method. The V.A. Fock gauge condition is used in the construction. Despite the transl tional noninvariance of the gauge condition the standard separation of variables has been obtained and wave function doesn't contain gauge exponents
The Gateway Reflex, a Novel Neuro-Immune Interaction for the Regulation of Regional Vessels
Directory of Open Access Journals (Sweden)
Yuki Tanaka
2017-10-01
Full Text Available The gateway reflex is a new phenomenon that explains how immune cells bypass the blood–brain barrier to infiltrate the central nervous system (CNS and trigger neuroinflammation. To date, four examples of gateway reflexes have been discovered, each described by the stimulus that evokes the reflex. Gravity, electricity, pain, and stress have all been found to create gateways at specific regions of the CNS. The gateway reflex, the most recently discovered of the four, has also been shown to upset the homeostasis of organs in the periphery through its action on the CNS. These reflexes provide novel therapeutic targets for the control of local neuroinflammation and organ function. Each gateway reflex is activated by different neural activations and induces inflmammation at different regions in the CNS. Therefore, it is theoretically possible to manipulate each independently, providing a novel therapeutic strategy to control local neuroinflammation and peripheral organ homeostasis.
Relativistic description of nuclear systems in the Hartree-Fock approximation
International Nuclear Information System (INIS)
Bouyssy, A.; Mathiot, J.F.; Nguyen Van Giai; Marcos, S.
1986-03-01
The structure of infinite nuclear matter and finite nuclei is studied in the framework of the relativistic Hartree-Fock approximation. A particular attention is paid to the contribution of isovector mesons. (π,p). A satisfactory description of binding energies and densities can be obtained for light as well as heavy nuclei. The spin-orbit splittings are well reproduced. Connections with non-relativistic formulations are also discussed
An introduction to the adiabatic time-dependent Hartree-Fock method
International Nuclear Information System (INIS)
Giannoni, M.J.
1984-05-01
The aim of the adiabatic time-dependent Hartree-Fock method is to investigate the microscopic foundations of the phenomenological collective models. We briefly review the general formulation, which consists in deriving a Bohr-like Hamiltonian from a mean field theory, and discuss the limiting case where only a few collective variables participate to the motion. Some applications to soft nuclei and heavy ion collisions are presented
International Nuclear Information System (INIS)
Pal, Sourav; Sajeev, Y.; Vaval, Nayana
2006-01-01
The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron-atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e - -C 2 H 4 and e - -Mg
Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters
Energy Technology Data Exchange (ETDEWEB)
Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica
1992-12-31
The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.
Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method
Kunz, A. B.; Waber, J. T.
1981-08-01
Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.
Hartree-Fock energies of the doubly excited states of the boron isoelectronic sequence
International Nuclear Information System (INIS)
El-Sherbini, T.M.; Mansour, H.M.; Farrag, A.A.; Rahman, A.A.
1985-08-01
Hartree-Fock energies of the 1s 2 2s 2p ns( 4 P), 1s 2 2s 2p np ( 4 P, 4 D) and 1s 2 2s 2p nd ( 4 P, 4 D); n=3-6 states in the boron isoelectronic sequence are reported. The results show a fairly good agreement with the experimental data of Bromander for O IV. (author)
Ground-state properties of axially deformed Sr isotopes in Skyrme-Hartree-Fock-Bogolyubov method
International Nuclear Information System (INIS)
Yilmaz, A.H.; Bayram, T.; Demirci, M.; Engin, B.; Bayram, T.
2010-01-01
Binding energies, the mean-square nuclear radii, neutron radii, quadrupole moments and deformation parameters to axially deformed Strontium isotopes were evaluated using Hartree-Fock-Bogolyubov method. Shape coexistence was also discussed. The results were compared with experimental data and some estimates obtained within some nuclear models. The calculations were performed for SIy4 set of Skyrme forces and for wide range of the neutron numbers of Sr isotopes
The s-Ordered Fock Space Projectors Gained by the General Ordering Theorem
International Nuclear Information System (INIS)
Shähandeh Farid; Bazrafkan Mohammad Reza; Ashrafi Mahmoud
2012-01-01
Employing the general ordering theorem (GOT), operational methods and incomplete 2-D Hermite polynomials, we derive the t-ordered expansion of Fock space projectors. Using the result, the general ordered form of the coherent state projectors is obtained. This indeed gives a new integration formula regarding incomplete 2-D Hermite polynomials. In addition, the orthogonality relation of the incomplete 2-D Hermite polynomials is derived to resolve Dattoli's failure
International Nuclear Information System (INIS)
Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.
1983-01-01
The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)
Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock
International Nuclear Information System (INIS)
Henderson, Thomas M.; Scuseria, Gustavo E.
2013-01-01
The accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems
Constant resolution of time-dependent Hartree--Fock phase ambiguity
International Nuclear Information System (INIS)
Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.
1978-01-01
The customary time-dependent Hartree--Fock problem is shown to be ambiguous up to an arbitrary function of time additive to H/sub HF/, and, consequently, up to an arbitrary time-dependent phase for the solution, PHI(t). The ''constant'' (H)'' phase is proposed as the best resolution of this ambiguity. It leads to the following attractive features: (a) the time-dependent Hartree--Fock (TDHF) Hamiltonian, H/sub HF/, becomes a quantity whose expectation value is equal to the average energy and, hence, constant in time; (b) eigenstates described exactly by determinants, have time-dependent Hartree--Fock solutions identical with the exact time-dependent solutions; (c) among all possible TDHF solutions this choice minimizes the norm of the quantity (H--i dirac constant delta/delta t) operating on the ket PHI, and guarantees optimal time evolution over an infinitesimal period; (d) this choice corresponds both to the stationary value of the absolute difference between (H) and (i dirac constant delta/delta t) and simultaneously to its absolute minimal value with respect to choice of the time-dependent phase. The source of the ambiguity is discussed. It lies in the time-dependent generalization of the freedom to transform unitarily among the single-particle states of a determinant at the (physically irrelevant for stationary states) cost of altering only a factor of unit magnitude
International Nuclear Information System (INIS)
Seddigi, Z.S.
2004-01-01
We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)
Uniqueness of the Fock quantization of scalar fields in spatially flat cosmological spacetimes
Energy Technology Data Exchange (ETDEWEB)
Gomar, Laura Castelló [Facultad de Ciencias Físicas, Universidad Complutense de Madrid, Ciudad Universitaria, 28040 Madrid (Spain); Cortez, Jerónimo [Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Mexico D.F. 04510 (Mexico); Blas, Daniel Martín-de; Marugán, Guillermo A. Mena [Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006 Madrid (Spain); Velhinho, José M., E-mail: laucaste@estumail.ucm.es, E-mail: jacq@ciencias.unam.mx, E-mail: daniel.martin@iem.cfmac.csic.es, E-mail: jvelhi@ubi.pt [Departamento de Física, Faculdade de Ciências, Universidade da Beira Interior, R. Marquês D' Ávila e Bolama, 6201-001 Covilhã (Portugal)
2012-11-01
We study the Fock quantization of scalar fields in (generically) time dependent scenarios, focusing on the case in which the field propagation occurs in –either a background or effective– spacetime with spatial sections of flat compact topology. The discussion finds important applications in cosmology, like e.g. in the description of test Klein-Gordon fields and scalar perturbations in Friedmann-Robertson-Walker spacetime in the observationally favored flat case. Two types of ambiguities in the quantization are analyzed. First, the infinite ambiguity existing in the choice of a Fock representation for the canonical commutation relations, understandable as the freedom in the choice of inequivalent vacua for a given field. Besides, in cosmological situations, it is customary to scale the fields by time dependent functions, which absorb part of the evolution arising from the spacetime, which is treated classically. This leads to an additional ambiguity, this time in the choice of a canonical pair of field variables. We show that both types of ambiguities are removed by the requirements of (a) invariance of the vacuum under the symmetries of the three-torus, and (b) unitary implementation of the dynamics in the quantum theory. In this way, one arrives at a unique class of unitarily equivalent Fock quantizations for the system. This result provides considerable robustness to the quantum predictions and renders meaningful the confrontation with observation.
International Nuclear Information System (INIS)
Amusa, A.
1983-03-01
Different Hamiltonians and their corresponding rotationally degenerate intrinsic counterparts are employed in the study of 18 O nucleus under the normal Hartree-Fock, as well as under six other Hartree-Fock type variational calculation schemes. The results are compared and then assessed in the light of their closeness or otherwise to the full 1s-0d basis shell model calculations for this nucleus. The use of these schemes for other shells is also considered. (author)
SCORPION II persistent surveillance system with universal gateway
Coster, Michael; Chambers, Jonathan; Brunck, Albert
2009-05-01
This paper addresses improvements and benefits derived from the next generation Northrop Grumman SCORPION II family of persistent surveillance and target recognition systems produced by the Xetron campus in Cincinnati, Ohio. SCORPION II reduces the size, weight, and cost of all SCORPION components in a flexible, field programmable system that is easier to conceal, backward compatible, and enables integration of over forty Unattended Ground Sensor (UGS) and camera types from a variety of manufacturers, with a modular approach to supporting multiple Line of Sight (LOS) and Beyond Line of Sight (BLOS) communications interfaces. Since 1998 Northrop Grumman has been integrating best in class sensors with its proven universal modular Gateway to provide encrypted data exfiltration to Common Operational Picture (COP) systems and remote sensor command and control. In addition to being fed to COP systems, SCORPION and SCORPION II data can be directly processed using a common sensor status graphical user interface (GUI) that allows for viewing and analysis of images and sensor data from up to seven hundred SCORPION system Gateways on single or multiple displays. This GUI enables a large amount of sensor data and imagery to be used for actionable intelligence as well as remote sensor command and control by a minimum number of analysts.
Design on intelligent gateway technique in home network
Hu, Zhonggong; Feng, Xiancheng
2008-12-01
Based on digitization, multimedia, mobility, wide band, real-time interaction and so on,family networks, because can provide diverse and personalized synthesis service in information, correspondence work, entertainment, education and health care and so on, are more and more paid attention by the market. The family network product development has become the focus of the related industry. In this paper,the concept of the family network and the overall reference model of the family network are introduced firstly.Then the core techniques and the correspondence standard related with the family network are proposed.The key analysis is made for the function of family gateway, the function module of the software,the key technologies to client side software architecture and the trend of development of the family network entertainment seeing and hearing service and so on. Product present situation of the family gateway and the future trend of development, application solution of the digital family service are introduced. The development of the family network product bringing about the digital family network industry is introduced finally.It causes the development of software industries,such as communication industry,electrical appliances industry, computer and game and so on.It also causes the development of estate industry.
Energy Technology Data Exchange (ETDEWEB)
Libert, J. [Centre d`Etudes Nucleaires, Bordeaux-1 Univ., 33 Gradignan (France); Girod, M.; Delaroche, J-P.; Berger, J-F.; Romain, P.; Peru, S. [CEA Centre d`Etudes de Bruyeres-le-Chatel, 91 (France)
1997-06-01
The superdeformed bands of the nuclei in the region A = 190 were described by two microscopic approaches using Gogny D1 finite range interaction. The first one consists in building a Bohr Hamiltonian in the framework of Gauss overlap approximation (GOA) of the generator-coordinate method, starting from Hartree-Fock-Bogolyubov solutions under quadrupole constraints. This collective Hamiltonian microscopically determined for five quadrupolar variables is then diagonalized by a projection method on a collective based adapted to the large variety of the deformations to be considered. A special attention was given to the precise definition of the under-barrier collective wavefunctions (for which an original method of solving the collective Schroedinger equation was developed) in order to described correctly the lifetime of the shape isomeric states. The other approach, that of Routhian is based also on the Hartree-Fock-Bogolyubov approximation. The calculations are carried out with and without restoring the broken symmetry associated to the particle numbers (as given by Lipkin-Nogami). The results (excitation energies, moments of inertia, etc...) of the two calculation methods are compared with most recent experimental data. The existence of the superdeformed bands corresponding to vibrational excitations similar to those appearing in {beta} and {gamma} bands is proposed
Molde, Helge; Holmøy, Bjørn; Merkesdal, Aleksander Garvik; Torsheim, Torbjørn; Mentzoni, Rune Aune; Hanns, Daniel; Sagoe, Dominic; Pallesen, Ståle
2018-06-05
The scope and variety of video games and monetary gambling opportunities are expanding rapidly. In many ways, these forms of entertainment are converging on digital and online video games and gambling sites. However, little is known about the relationship between video gaming and gambling. The present study explored the possibility of a directional relationship between measures of problem gaming and problem gambling, while also controlling for the influence of sex and age. In contrast to most previous investigations which are based on cross-sectional designs and non-representative samples, the present study utilized a longitudinal design conducted over 2 years (2013, 2015) and comprising 4601 participants (males 47.2%, age range 16-74) drawn from a random sample from the general population. Video gaming and gambling were assessed using the Gaming Addiction Scale for Adolescents and the Canadian Problem Gambling Index, respectively. Using an autoregressive cross-lagged structural equation model, we found a positive relationship between scores on problematic gaming and later scores on problematic gambling, whereas we found no evidence of the reverse relationship. Hence, video gaming problems appear to be a gateway behavior to problematic gambling behavior. In future research, one should continue to monitor the possible reciprocal behavioral influences between gambling and video gaming.
Design of smart home gateway based on Wi-Fi and ZigBee
Li, Yang
2018-04-01
With the increasing demand for home lifestyle, the traditional smart home products have been unable to meet the needs of users. Aim at the complex wiring, high cost and difficult operation problems of traditional smart home system, this paper designs a home gateway for smart home system based on Wi-Fi and ZigBee. This paper first gives a smart home system architecture base on cloud server, Wi-Fi and ZigBee. This architecture enables users to access the smart home system remotely from Internet through the cloud server or through Wi-Fi at home. It also offers the flexibility and low cost of ZigBee wireless networking for home equipment. This paper analyzes the functional requirements of the home gateway, and designs a modular hardware architecture based on the RT5350 wireless gateway module and the CC2530 ZigBee coordinator module. Also designs the software of the home gateway, including the gateway master program and the ZigBee coordinator program. Finally, the smart home system and home gateway are tested in two kinds of network environments, internal network and external network. The test results show that the designed home gateway can meet the requirements, support remote and local access, support multi-user, support information security technology, and can timely report equipment status information.
E-DECIDER Decision Support Gateway For Earthquake Disaster Response
Glasscoe, M. T.; Stough, T. M.; Parker, J. W.; Burl, M. C.; Donnellan, A.; Blom, R. G.; Pierce, M. E.; Wang, J.; Ma, Y.; Rundle, J. B.; Yoder, M. R.
2013-12-01
Earthquake Data Enhanced Cyber-Infrastructure for Disaster Evaluation and Response (E-DECIDER) is a NASA-funded project developing capabilities for decision-making utilizing remote sensing data and modeling software in order to provide decision support for earthquake disaster management and response. E-DECIDER incorporates earthquake forecasting methodology and geophysical modeling tools developed through NASA's QuakeSim project in order to produce standards-compliant map data products to aid in decision-making following an earthquake. Remote sensing and geodetic data, in conjunction with modeling and forecasting tools, help provide both long-term planning information for disaster management decision makers as well as short-term information following earthquake events (i.e. identifying areas where the greatest deformation and damage has occurred and emergency services may need to be focused). E-DECIDER utilizes a service-based GIS model for its cyber-infrastructure in order to produce standards-compliant products for different user types with multiple service protocols (such as KML, WMS, WFS, and WCS). The goal is to make complex GIS processing and domain-specific analysis tools more accessible to general users through software services as well as provide system sustainability through infrastructure services. The system comprises several components, which include: a GeoServer for thematic mapping and data distribution, a geospatial database for storage and spatial analysis, web service APIs, including simple-to-use REST APIs for complex GIS functionalities, and geoprocessing tools including python scripts to produce standards-compliant data products. These are then served to the E-DECIDER decision support gateway (http://e-decider.org), the E-DECIDER mobile interface, and to the Department of Homeland Security decision support middleware UICDS (Unified Incident Command and Decision Support). The E-DECIDER decision support gateway features a web interface that
Design and implementation of scalable IPv4-IPv6 internetworking gateway
Zhu, Guo-sheng; Yu, Shao-hua; Dai, Jin-you
2008-11-01
This paper proposed a scalable architecture of IPv4-IPv6 internetworking gateway based on EZchip 10Gbps network processor NP-1c. The Application Layer Gateway(ALG) of control plane can be upgraded without needing to modify the data forwarding plane.A SIP ALG of 3GPP IMS(IP Multimedia Subsystem)was implemented and tested under real China Next Generation Internet(CNGI) network environment.IPv4 SIP UEs can communicate with IPv6 SIP UEs through the gateway.
Formal Semantics and Implementation of BPMN 2.0 Inclusive Gateways
Christiansen, David Raymond; Carbone, Marco; Hildebrandt, Thomas
We present the first direct formalization of the semantics of inclusive gateways as described in the Business Process Modeling Notation (BPMN) 2.0 Beta 1 specification. The formal semantics is given for a minimal subset of BPMN 2.0 containing just the inclusive and exclusive gateways and the start and stop events. By focusing on this subset we achieve a simple graph model that highlights the particular non-local features of the inclusive gateway semantics. We sketch two ways of implementing the semantics using algorithms based on incrementally updated data structures and also discuss distributed communication-based implementations of the two algorithms.
MIRATE: MIps RATional dEsign Science Gateway.
Busato, Mirko; Distefano, Rosario; Bates, Ferdia; Karim, Kal; Bossi, Alessandra Maria; López Vilariño, José Manuel; Piletsky, Sergey; Bombieri, Nicola; Giorgetti, Alejandro
2018-06-13
Molecularly imprinted polymers (MIPs) are high affinity robust synthetic receptors, which can be optimally synthesized and manufactured more economically than their biological equivalents (i.e. antibody). In MIPs production, rational design based on molecular modeling is a commonly employed technique. This mostly aids in (i) virtual screening of functional monomers (FMs), (ii) optimization of monomer-template ratio, and (iii) selectivity analysis. We present MIRATE, an integrated science gateway for the intelligent design of MIPs. By combining and adapting multiple state-of-the-art bioinformatics tools into automated and innovative pipelines, MIRATE guides the user through the entire process of MIPs' design. The platform allows the user to fully customize each stage involved in the MIPs' design, with the main goal to support the synthesis in the wet-laboratory. MIRATE is freely accessible with no login requirement at http://mirate.di.univr.it/. All major browsers are supported.
Recombinational Cloning Using Gateway and In-Fusion Cloning Schemes
Throop, Andrea L.; LaBaer, Joshua
2015-01-01
The comprehensive study of protein structure and function, or proteomics, depends on the obtainability of full-length cDNAs in species-specific expression vectors and subsequent functional analysis of the expressed protein. Recombinational cloning is a universal cloning technique based on site-specific recombination that is independent of the insert DNA sequence of interest, which differentiates this method from the classical restriction enzyme-based cloning methods. Recombinational cloning enables rapid and efficient parallel transfer of DNA inserts into multiple expression systems. This unit summarizes strategies for generating expression-ready clones using the most popular recombinational cloning technologies, including the commercially available Gateway® (Life Technologies) and In-Fusion® (Clontech) cloning technologies. PMID:25827088
Design of Mobile Gateway for Implementation of Smart Work System
Directory of Open Access Journals (Sweden)
Sang-Young Oh
2015-01-01
Full Text Available In the development of new technologies based on mobile system, there is a growing interest as a fundamental technology. In particular, in order to realize a mobile office and mobile phones, conferencing remote document is a technique that can realize smart network services solutions with enhanced real-time communication, real-time information sharing, and collaboration. Therefore, in this paper, the design meets the diverse needs of customers and the smart work platform mobile-based fast and conveniently it is trying to develop. For this reason, I have developed a mobile gateway that is based on the communication server construction OPEN API development, management of mobile ID, protocol design, and design of SSL/TLS security tunnel. Also, we developed a smart work platform that you apply this, you are trying to provide information systems environment of mobile company.
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.
Khoromskaia, Venera; Khoromskij, Boris N
2015-12-21
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.
Hartree-Fock calculation of nuclear binding energy of sodium isotopes
International Nuclear Information System (INIS)
Campi, X.; Flocard, H.
1975-01-01
Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr
Calculation of transition probabilities using the multiconfiguration Dirac-Fock method
International Nuclear Information System (INIS)
Kim, Yong Ki; Desclaux, Jean Paul; Indelicato, Paul
1998-01-01
The performance of the multiconfiguration Dirac-Fock (MCDF) method in calculating transition probabilities of atoms is reviewed. In general, the MCDF wave functions will lead to transition probabilities accurate to ∼ 10% or better for strong, electric-dipole allowed transitions for small atoms. However, it is more difficult to get reliable transition probabilities for weak transitions. Also, some MCDF wave functions for a specific J quantum number may not reduce to the appropriate L and S quantum numbers in the nonrelativistic limit. Transition probabilities calculated from such MCDF wave functions for nonrelativistically forbidden transitions are unreliable. Remedies for such cases are discussed
Ab initio Hartree-Fock study on surface desorption process in tritium release
International Nuclear Information System (INIS)
Taniguchi, M.; Tanaka, S.
1998-01-01
Dissociative adsorption of hydrogen on Li 2 O (110) surface has been investigated with ab initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and surface potential energy for H 2 dissociative adsorption were evaluated by calculating the total energy of the system. The calculated results on adsorption heat indicated that H 2 adsorption is endothermic. However, when an oxygen vacancy exists adjacent to the adsorption site, the heat of adsorption became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (orig.)
Time-dependent Hartree-Fock studies of the dynamical fusion threshold
Directory of Open Access Journals (Sweden)
Nakatsukasa Takashi
2012-12-01
Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiateckis macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.
International Nuclear Information System (INIS)
Tecmer, Paweł; Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan
2014-01-01
We present a study of the electronic structure of the [UO 2 ] + , [UO 2 ] 2 + , [UO 2 ] 3 + , NUO, [NUO] + , [NUO] 2 + , [NUN] − , NUN, and [NUN] + molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)
Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas
2014-07-01
We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).
Comparison of the surface friction model with the time-dependent Hartree-Fock method
International Nuclear Information System (INIS)
Froebrich, P.
1984-01-01
A comparison is made between the classical phenomenological surface friction model and a time-dependent Hartree-Fock study by Dhar for the system 208 Pb+ 74 Ge at E/sub lab/(Pb) = 1600 MeV. The general trends for energy loss, mean values for charge and mass, interaction times and energy-angle correlations turn out to be fairly similar in both methods. However, contrary to Dhar, the events close to capture are interpreted as normal deep-inelastic, i.e., not as fast fission processes
Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII
Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng
2018-06-01
Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.
Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions
Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)
1994-01-01
Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.
Veeraraghavan, Srikant; Mazziotti, David A
2014-03-28
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.
Design of an MSAT-X mobile transceiver and related base and gateway stations
Fang, Russell J. F.; Bhaskar, Udaya; Hemmati, Farhad; Mackenthun, Kenneth M.; Shenoy, Ajit
This paper summarizes the results of a design study of the mobile transceiver, base station, and gateway station for NASA's proposed Mobile Satellite Experiment (MSAT-X). Major ground segment system design issues such as frequency stability control, modulation method, linear predictive coding vocoder algorithm, and error control technique are addressed. The modular and flexible transceiver design is described in detail, including the core, RF/IF, modem, vocoder, forward error correction codec, amplitude-companded single sideband, and input/output modules, as well as the flexible interface. Designs for a three-carrier base station and a 10-carrier gateway station are also discussed, including the interface with the controllers and with the public-switched telephone networks at the gateway station. Functional specifications are given for the transceiver, the base station, and the gateway station.
Enabling Global Lunar Sample Return and Life-Detection Studies Using a Deep-Space Gateway
Cohen, B. A.; Eigenbrode, J. A.; Young, K. E.; Bleacher, J. E.; Trainer, M. E.
2018-02-01
The Deep Space Gateway could uniquely enable a lunar robotic sampling campaign that would provide incredible science return as well as feed forward to Mars and Europa by testing instrument sterility and ability to distinguish biogenic signals.
Communications Relay and Human-Assisted Sample Return from the Deep Space Gateway
Cichan, T.; Hopkins, J. B.; Bierhaus, B.; Murrow, D. W.
2018-02-01
The Deep Space Gateway can enable or enhance exploration of the lunar surface through two capabilities: 1. communications relay, opening up access to the lunar farside, and 2. sample return, enhancing the ability to return large sample masses.
Venkateswaran, K.; Wang, C.; Smith, D.; Mason, C.; Landry, K.; Rettberg, P.
2018-02-01
Extremophilic microbial survival, adaptation, biological functions, and molecular mechanisms associated with outer space radiation can be tested by exposing them onto Deep Space Gateway hardware (inside/outside) using microbiology and molecular biology techniques.
Wetlands & Deepwater Habitats - MO 2012 East West Gateway Wetland Restoration Rank (GDB)
NSGIC State | GIS Inventory — Over the past five years, the East-West Gateway Council of Governments has facilitated creation of data layers to enhance conservation and transportation planning in...
Design of an MSAT-X mobile transceiver and related base and gateway stations
Fang, Russell J. F.; Bhaskar, Udaya; Hemmati, Farhad; Mackenthun, Kenneth M.; Shenoy, Ajit
1987-01-01
This paper summarizes the results of a design study of the mobile transceiver, base station, and gateway station for NASA's proposed Mobile Satellite Experiment (MSAT-X). Major ground segment system design issues such as frequency stability control, modulation method, linear predictive coding vocoder algorithm, and error control technique are addressed. The modular and flexible transceiver design is described in detail, including the core, RF/IF, modem, vocoder, forward error correction codec, amplitude-companded single sideband, and input/output modules, as well as the flexible interface. Designs for a three-carrier base station and a 10-carrier gateway station are also discussed, including the interface with the controllers and with the public-switched telephone networks at the gateway station. Functional specifications are given for the transceiver, the base station, and the gateway station.
Lunar Heat Flux Measurements Enabled by a Microwave Radiometer Aboard the Deep Space Gateway
Siegler, M.; Ruf, C.; Putzig, N.; Morgan, G.; Hayne, P.; Paige, D.; Nagihara, S.; Weber, R.
2018-02-01
We would like to present a concept to use the Deep Space Gateway as a platform for constraining the geothermal heat production, surface, and near-surface rocks, and dielectric properties of the Moon from orbit with passive microwave radiometery.
Basic and Applied Algal Life Support System Research on Board the Deep Space Gateway
Niederwieser, T.; Zea, L.; Anthony, J.; Stodieck, L.
2018-02-01
We study the effect of long-term preservation methods on DNA damage of algal cultures for BLSS applications. In a secondary step, the Deep Space Gateway serves as a technology demonstration platform for algal photobioreactors in intermittently occupied habitats.
A Smart Gateway Architecture for Improving Efficiency of Home Network Applications
Ding, Fei; Song, Aiguo; Tong, En; Li, Jianqing
2016-01-01
A smart home gateway plays an important role in the Internet of Things (IoT) system that takes responsibility for the connection between the network layer and the ubiquitous sensor network (USN) layer. Even though the home network application is developing rapidly, researches on the home gateway based open development architecture are less. This makes it difficult to extend the home network to support new applications, share service, and interoperate with other home network systems. An integr...
Communication-Gateway Software For NETEX, DECnet, And TCP/IP
Keith, B.; Ferry, D.; Fendler, E.
1990-01-01
Communications gateway software, GATEWAY, provides process-to-process communication between remote applications programs in different protocol domains. Communicating peer processes may be resident on any paired combination of NETEX, DECnet, or TCP/IP hosts. Provides necessary mapping from one protocol to another and facilitates practical intermachine communications in cost-effective manner by eliminating need to standardize on single protocol or to implement multiple protocols in host computers. Written in Ada.
GATEWAY Report Brief: OLED Lighting in the Offices of Aurora Lighting Design, Inc.
Energy Technology Data Exchange (ETDEWEB)
None, None
2016-05-31
Summary of a GATEWAY report evaluation at the offices of Aurora Lighting Design, Inc., in Grayslake, IL, where the GATEWAY program conducted its first investigation involving OLED lighting. The project experienced several challenges, but also highlighted a number of promising attributes – which indicate that with continued improvements in efficacy, longevity, size, and flexibility, OLEDs could provide a new tool for creative and effective lighting.
Sistem Informasi Penjualan dan Pemesanan Layanan Berbasis Web dan SMS Gateway di Petshop "PetZone"
Directory of Open Access Journals (Sweden)
Siska Fadhilah Wati
2013-09-01
Full Text Available Dewasa ini teknologi informasi sangat membantu dalam dunia bisnis. Kemudahan yang ditawarkan akan menjaring lebih banyak konsumen. Namun, perusahan tingkat menengah seperti PetZone saat ini masih jarang yang menawarkan kemudahan berbelanja atau pemesanan layanan secara online. Oleh karena itu diperlukan sebuah sistem berbasis web di perusahaan PetZone yang dapat memudahkan pemilik dan karyawan dalam apenjualan, pelayanan, dan pemasaran, serta memudahkan pelanggan dalam jual-beli barang dan jasa. Atas dasar masalah tersebut dibangun Sistem Informasi Penjualan dan Pemesanan Layanan Berbasis Web dan SMS Gateway untuk menunjang proses bisnis yang ada. Sistem informasi dibangun menggunakan bahasa pemrograman PHP framework Codeigniter, javascript untuk tampilan yang dinamis, dan database MySQL. Proses pembuatan dan pengembangan Sistem Informasi Penjualan ini menggunakan metode air terjun. Metode air terjun meliputi kebutuhan pengguna, analisis, rancangan, implementasi dan pengujian. Pemodelan Sistem Informasi yang dibangun menggunakan metode berorientasi objek UML (Unified Modeling Language yang terdiri dari Use case diagram, Class diagram dan Sequence diagram. Hasil pengujian Sistem Informasi Penjualan dan Pemesanan Layanan Berbasis Web dan SMS Gateway menunjukkan bahwa semua fitur yang terdapat baik dalam sistem informasi maupun SMS gateway dapat bekerja dengan baikdengan ratusan sample data, dan server SMS gateway dapat memproses lebih dari satu SMS secara bersamaan. Dalam perkembangan ke depannya nanti, Sistem Informasi Penjualan dan Pemesanan Layanan Berbasis Web dan SMS Gateway masih dapat dikembangkan lagi dengan menambah fitur-fitur pada SMS gateway sehingga lebih memudahkan konsumen.
XDS-I Gateway Development for HIE Connectivity with Legacy PACS at Gil Hospital.
Simalango, Mikael Fernandus; Kim, Youngchul; Seo, Young Tae; Choi, Young Hwan; Cho, Yong Kyun
2013-12-01
The ability to support healthcare document sharing is imperative in a health information exchange (HIE). Sharing imaging documents or images, however, can be challenging, especially when they are stored in a picture archiving and communication system (PACS) archive that does not support document sharing via standard HIE protocols. This research proposes a standard-compliant imaging gateway that enables connectivity between a legacy PACS and the entire HIE. Investigation of the PACS solutions used at Gil Hospital was conducted. An imaging gateway application was then developed using a Java technology stack. Imaging document sharing capability enabled by the gateway was tested by integrating it into Gil Hospital's order communication system and its HIE infrastructure. The gateway can acquire radiology images from a PACS storage system, provide and register the images to Gil Hospital's HIE for document sharing purposes, and make the images retrievable by a cross-enterprise document sharing document viewer. Development of an imaging gateway that mediates communication between a PACS and an HIE can be considered a viable option when the PACS does not support the standard protocol for cross-enterprise document sharing for imaging. Furthermore, the availability of common HIE standards expedites the development and integration of the imaging gateway with an HIE.
Energy Technology Data Exchange (ETDEWEB)
Krauss, Christoph [Fraunhofer Research Institution AISEC, Garching (Germany); Sigl, Georg [Technische Univ. Muenchen (Germany); Stumpf, Frederic
2012-07-01
Smart Meter (Gateways) are a central component of future Smart Grids and their secure operation must be ensured. In this paper, we first present several attacks on actual smart meter and gateway systems. Next, we describe a possible security solution which meets the requirements of the protection profile specified by the German Federal Office for Information Security (BIS) as far as possible with current available technology and includes additional security mechanisms. To realize a cost-efficient solution, we use off-the-shelf hardware for the mandatory Hardware Security Module (HSM) in form of a Trusted Platform Module (TPM). Finally, we give a brief overview on alternative approaches. (orig.)
Maitra, Rahul; Nakajima, Takahito
2017-11-28
We present an accurate single reference coupled cluster theory in which the conventional Fock operator matrix is suitably dressed to simulate the effect of triple and higher excitations within a singles and doubles framework. The dressing thus invoked originates from a second-order perturbative approximation of a similarity transformed Hamiltonian and induces higher rank excitations through local renormalization of individual occupied and unoccupied orbital lines. Such a dressing is able to recover a significant amount of correlation effects beyond singles and doubles approximation, but only with an economic n 5 additional cost. Due to the inclusion of higher rank excitations via the Fock matrix dressing, this method is a natural improvement over conventional coupled cluster theory with singles and doubles approximation, and this method would be demonstrated via applications on some challenging systems. This highly promising scheme has a conceptually simple structure which is also easily generalizable to a multi-reference coupled cluster scheme for treating strong degeneracy. We shall demonstrate that this method is a natural lowest order perturbative approximation to the recently developed iterative n-body excitation inclusive coupled cluster singles and doubles scheme [R. Maitra et al., J. Chem. Phys. 147, 074103 (2017)].
Application of the resonating Hartree-Fock random phase approximation to the Lipkin model
International Nuclear Information System (INIS)
Nishiyama, S.; Ishida, K.; Ido, M.
1996-01-01
We have applied the resonating Hartree-Fock (Res-HF) approximation to the exactly solvable Lipkin model by utilizing a newly developed orbital-optimization algorithm. The Res-HF wave function was superposed by two Slater determinants (S-dets) which give two corresponding local energy minima of monopole ''deformations''. The self-consistent Res-HF calculation gives an excellent ground-state correlation energy. There exist excitations due to small vibrational fluctuations of the orbitals and mixing coefficients around their stationary values. They are described by a new approximation called the resonating Hartree-Fock random phase approximation (Res-HF RPA). Matrices of the second-order variation of the Res-HF energy have the same structures as those of the Res-HF RPA's matrices. The quadratic steepest descent of the Res-HF energy in the orbital optimization is considered to include certainly both effects of RPA-type fluctuations up to higher orders and their mode-mode couplings. It is a very important and interesting task to apply the Res-HF RPA to the Lipkin model with the use of the stationary values and to prove the above argument. It turns out that the Res-HF RPA works far better than the usual HF RPA and the renormalized one. We also show some important features of the Res-HF RPA. (orig.)
Kobus, Jacek
2015-02-01
Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.
Cluster modeling of solid state defects and adsorbates: Beyond the Hartree-Fock level
International Nuclear Information System (INIS)
Kunz, A.B.
1990-01-01
The use of finite clusters of atoms to represent the physically interesting portion of a condensed matter system has been an accepted technique for the past two decades. Physical systems have been studied in this way using both density functional and Hartree-Fock methodologies, as well as a variety of empirical or semiempirical techniques. In this article, the author concentrates on the Hartree-Fock based methods. The attempt here is to construct a theoretical basis for the inclusion of correlation corrections in such an approach, as well as a strategy by which the limits of a finite cluster may be transcended in such a study. The initial appeal will be to a modeling approach, but methods to convert the model to a self-contained theory will be described. It will be seen for the case of diffusion of large ions in solids that such an approach is quite useful. A further study of the case of adsorption of rare gas atoms on simple metals will demonstrate the value of inclusion of electron correlation
International Nuclear Information System (INIS)
Loebl, N.; Maruhn, J. A.; Reinhard, P.-G.
2011-01-01
By calculating the Wigner distribution function in the reaction plane, we are able to probe the phase-space behavior in the time-dependent Hartree-Fock scheme during a heavy-ion collision in a consistent framework. Various expectation values of operators are calculated by evaluating the corresponding integrals over the Wigner function. In this approach, it is straightforward to define and analyze quantities even locally. We compare the Wigner distribution function with the smoothed Husimi distribution function. Different reaction scenarios are presented by analyzing central and noncentral 16 O + 16 O and 96 Zr + 132 Sn collisions. Although we observe strong dissipation in the time evolution of global observables, there is no evidence for complete equilibration in the local analysis of the Wigner function. Because the initial phase-space volumes of the fragments barely merge and mean values of the observables are conserved in fusion reactions over thousands of fm/c, we conclude that the time-dependent Hartree-Fock method provides a good description of the early stage of a heavy-ion collision but does not provide a mechanism to change the phase-space structure in a dramatic way necessary to obtain complete equilibration.
International Nuclear Information System (INIS)
Brut, F.
1982-01-01
The spectroscopy of odd-A nuclei, in the 1p and 2s-1d shells, is studied in the framework of the projected Hartree-Fock method and by the generator coordinate method. The nuclear effective interactions of Cohen and Kurath, on the one hand, and of Kuo or Preedom-Wildenthal, on the other hand, are used. The binding energies, the nuclear spectra, the static moments and the electromagnetic transitions obtained by these two approaches are compared to the same quantities given by a complete diagonalization in the shell model basis. This study of light nuclei gives some possibilities to put in order the energy levels by coupled rotational bands. In the microscopic approach, thus we find all the elements of the unified model of Bohr and Mottelson. To give evidence of such a relation, the functions of the angle β, in the integrals of the projection method of Peierls and Yoccoz, for a Slater determinant, are developed in the vicinity of the bounds β = O and β = π. The microscopic coefficients are evaluated in the Hartree-Fock approximation, using the particle-hole formalism. Calculations are made for 20 Ne and 21 Ne and the resulting microscopic coefficients are compared with the corresponding terms of the unified model of Bohr and Mottelson [fr
Higher Fock states and power counting in exclusive P-wave quarkonium decays
Bolz, J; Schuler, G A; Bolz, Jan; Kroll, Peter; Schuler, Gerhard A.
1998-01-01
Exclusive processes at large momentum transfer Q factor into perturbatively calculable short-distance parts and long-distance hadronic wave functions. Usually, only contributions from the leading Fock states have to be included to leading order in 1/Q. We show that for exclusive decays of P-wave quarkonia the contribution from the next-higher Fock state |Q Qbar g> contributes at the same order in 1/Q. We investigate how the constituent gluon attaches to the hard process in order to form colour-singlet final-state hadrons and argue that a single additional long-distance factor is sufficient to parametrize the size of its contribution. Incorporating transverse degrees of freedom and Sudakov factors, our results are perturbatively stable in the sense that soft phase-space contributions are largely suppressed. Explicit calculations yield good agreement with data on chi_{c J} decays into pairs of pions, kaons, and etas. We also comment on J/psi decays into two pions.
Self-consistent description of the SHFB equations for 112Sn
Ghafouri, M.; Sadeghi, H.; Torkiha, M.
2018-03-01
The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.
Hesselmann, Andreas; Görling, Andreas
2011-01-21
A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.
Flood risk and insurance loss potential in the Thames Gateway
Eldridge, J.; Horn, D.
2009-04-01
The Thames Gateway, currently Europe's largest regeneration project, is an area of redevelopment located in the South East of England, with Government plans to create up to 160,000 new homes and 180,000 new jobs by 2016. Although the new development is intended to contribute £12bn annually to the economy, the potential flood risk is high, with much of the area situated on Thames tidal floodplain and vulnerable to both storm surges and peak river flows. This poses significant hazard to those inhabiting the area and has raised concern amongst the UK insurance industry, who would be liable for significant financial claims if a large flood event were to occur, particularly with respect to the number of new homes and businesses being built in flood risk areas. Flood risk and the potential damage to both lives and assets in vulnerable areas have gained substantial recognition, in light of recent flooding events, from both governmental agencies and in the public's awareness of flood hazard. This has resulted in a change in UK policy with planning policy for flood risk (PPS25, Planning Policy Statement 25) adopting a more strategic approach to development, as well as a new Flooding and Water Bill which is due for consultation in 2009. The Government and the Association of British Insurers, who represent the UK insurance industry, have also recently changed their Statement of Principles which guides provision of flood insurance in the future. This PhD research project aims to quantify flood risk in the Thames Gateway area with a view to evaluating the insurance loss potential under different insurance and planning scenarios. Using current sources of inundation extent, and incorporating varying insurance penetration rates and degrees of adoption of planning policy and guidance, it focuses on estimating flood risk under these different scenarios. This presentation introduces the development of the project and the theory and methodology which will be used to address the
International Nuclear Information System (INIS)
Santos, Marcelo Franca
2005-01-01
We present a simple quantum circuit that allows for the universal and deterministic manipulation of the quantum state of confined harmonic oscillators. The scheme is based on the selective interactions of the referred oscillator with an auxiliary three-level system and a classical external driving source, and enables any unitary operations on Fock states, two by two. One circuit is equivalent to a single qubit unitary logical gate on Fock states qubits. Sequences of similar protocols allow for complete, deterministic, and state-independent manipulation of the harmonic oscillator quantum state
Otten, Roy; Mun, Chung Jung; Dishion, Thomas J
2017-10-01
There is limited empirical integration between peer clustering theory and the Gateway framework. The goal of the present study was to test the hypothesis that friendship associations partly predict gateway escalations in the use of drugs from adolescence to adulthood. This longitudinal study analyzed 3 waves of data from a community sample of 711 male and female participants without a history of illicit drug use reporting drug use at age 17, 22, and 27. Substance use assessments including tobacco, alcohol, cannabis, onset and abuse/dependence tendency of illicit drugs other than cannabis (i.e., cocaine, methamphetamine, and opiates), and friends' reported use of illicit drugs. Structural equation modeling was used to test the hypothesized model. Participants' cannabis use level at age 17 was positively associated with perceived friends' drug use at age 22, which in turn predicted participants' onset of illicit drug use between ages 22 and 27. Moreover, progression of tobacco use throughout age 17 to 22 was associated with an increased onset of illicit drug use between ages 22 and 27. Apart for an effect of cannabis use at age 22 on abuse and dependence tendency to various drugs at age 28, results were similar. During this period of development, the availability and selection of drug-using friends contributes to the progression to potentially more rewarding and damaging illicit drugs. These findings suggest the need to attend to the peer ecology in prevention and support the common practice of using abstaining peers in treatment for drug dependence. Copyright © 2017. Published by Elsevier Ltd.
Moiseiwitsch, B L
2005-01-01
Two distinct but related approaches hold the solutions to many mathematical problems--the forms of expression known as differential and integral equations. The method employed by the integral equation approach specifically includes the boundary conditions, which confers a valuable advantage. In addition, the integral equation approach leads naturally to the solution of the problem--under suitable conditions--in the form of an infinite series.Geared toward upper-level undergraduate students, this text focuses chiefly upon linear integral equations. It begins with a straightforward account, acco
Bučinský , Luká š; Malček, Michal; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.
2015-01-01
"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF
Ethics as a Gateway to Computer Science in Primary Education
Directory of Open Access Journals (Sweden)
Juan Vicente OLTRA GUTIÉRREZ
2017-07-01
Full Text Available This paper presents a proposal to bring ethics and ICT closer to students of the first courses of the primary education, supporting one in each other, following the Law “Real Decreto 126/2014, 28th of February”, which establishes the basic curriculum for Primary Education. Within this Law, two of seven skills in the curriculum are established: digital skill (the third and also social and civic skills (the fifth. Given the digital natives population who are receiving education, it would be a slightly more ambitious goal to be able to glimpse them to support one in another. In this area, for example, we find a specific subject such as “Social and Civic values” with evaluation criteria such as “Employ new technologies by developing social and civic values in safe environments”. Thanks to this gateway, we can introduce small door to the vision of computer science, through ethics, which may be transversal with all subjects of the curriculum. The suggestion of the present article is to confront teachers with a vision of technology from an outside perspective, from an ethical prism, once the technology is turned it off and the mobiles or tablets screens are converted into a mere black mirror.
An Intelligent Cloud Storage Gateway for Medical Imaging.
Viana-Ferreira, Carlos; Guerra, António; Silva, João F; Matos, Sérgio; Costa, Carlos
2017-09-01
Historically, medical imaging repositories have been supported by indoor infrastructures. However, the amount of diagnostic imaging procedures has continuously increased over the last decades, imposing several challenges associated with the storage volume, data redundancy and availability. Cloud platforms are focused on delivering hardware and software services over the Internet, becoming an appealing solution for repository outsourcing. Although this option may bring financial and technological benefits, it also presents new challenges. In medical imaging scenarios, communication latency is a critical issue that still hinders the adoption of this paradigm. This paper proposes an intelligent Cloud storage gateway that optimizes data access times. This is achieved through a new cache architecture that combines static rules and pattern recognition for eviction and prefetching. The evaluation results, obtained from experiments over a real-world dataset, show that cache hit ratios can reach around 80%, leading to reductions of image retrieval times by over 60%. The combined use of eviction and prefetching policies proposed can significantly reduce communication latency, even when using a small cache in comparison to the total size of the repository. Apart from the performance gains, the proposed system is capable of adjusting to specific workflows of different institutions.
Data Leakage Prevention: E-Mail Protection via Gateway
Kaur, Kamaljeet; Gupta, Ishu; Singh, Ashutosh Kumar
2018-01-01
Protection of digital assets and intellectual property is becoming a challenge for most of the companies. Due to increasing availability of database services on internet, data may be insecure after passing through precarious networks. To protect intellectual property (IP) is a major concern for today's organizations, because a leakage that compromises IP means, sensitive information of a company is in the hands of biggest competitors. Electronic information processing and communication is replacing paper in many applications increasingly. Instead of paper, an email is being used for communication at workplace and from social media logins to bank accounts. Nowadays an email is becoming a mainstream business tool. An email can be misused to leave company’s sensitive data open to compromise. So, it may be of little surprise that attacks on emails are common. So, here we need an email protection system (EPS) that will protect information to leave organization via mail. In this paper, we developed an algorithm that will offer email protection via gateway during data transfer. This algorithm matches the patterns with the keywords stored in the database and then takes the actions accordingly to protect the data. This paper describes why email protection is important? How companies can protect their confidential information from being leaked by insiders.
Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6.
Malli, Gulzari L
2016-05-21
The first all-electron fully relativistic Dirac-Fock-Breit-Gaunt (DFBG), Dirac-Fock (DF), and nonrelativistic (NR) Hartree-Fock (HF) calculations are reported for octahedral (Oh) tungsten hexacarbonyl W(CO)6. Our DF and NR HF calculations predict atomization energy of 73.76 and 70.33 eV, respectively. The relativistic contribution of ∼3.4 eV to the atomization energy of W(CO)6 is fairly significant. The DF and NR energy for the reaction W + 6CO → W(CO)6 is calculated as -7.90 and -8.86 eV, respectively. The mean bond energy predicted by our NR and DF calculations is 142.5 kJ/mol and 177.5 kJ/mol, respectively, and our predicted DF mean bond energy is in excellent agreement with the experimental value of 179 kJ/mol quoted in the literature. The relativistic effects contribute ∼35 kJ/mol to the mean bond energy and the calculated BSSE is 1.6 kcal/mol, which indicates that the triple zeta basis set used here is fairly good. The mean bond energy and the atomization energy calculated in our DFBG SCF calculations, which include variationally both the relativistic and magnetic Breit effects, is 157.4 kJ/mol and 68.84 eV, respectively. The magnetic Breit effects lead to a decrease of ∼20 kJ/mol and ∼4.9 eV for the mean bond energy and atomization energy, respectively, for W(CO)6. Our calculated magnetic Breit interaction energy of -9.79 eV for the energy of reaction (ΔE) for W + 6CO → W(CO)6 is lower by ∼1.90 eV as compared to the corresponding DF value (ΔE) and contributes significantly to the ΔE. A detailed discussion is presented of electronic structure, bonding, and molecular energy levels at various levels of theory for W(CO)6.
Palcu, D. V.; Golovina, L. A.; Vernyhorova, Y. V.; Popov, S. V.; Krijgsman, W.
2017-11-01
Marine gateways prove to be important factors for changes in the ecology and biochemistry of marginal seas. Changes in gateway configuration played a dominant role in the Middle Miocene paleogeographic evolution of the Paratethys Sea that covered Central Eurasia. Here, we focus on the connection between the Central (CP) and Eastern Paratethys (EP) to understand the paleoenvironmental changes caused by the evolution of this marine gateway. We first construct an integrated magneto-biostratigraphic framework for the late Langhian-Serravallian (Chokrakian-Karaganian-Konkian-Volhynian) sedimentary record of the eastern domain, which allows a correlation to the well-dated successions west of the gateway. The magneto-biostratigraphic results from the Zelensky-Panagia section on the Black Sea coast of Russia show that the Chokrakian/Karaganian boundary has an age of 13.8 Ma, the Karaganian/Konkian boundary is dated at 13.4 Ma, and the Konkian/Volhynian boundary at 12.65 Ma. We identify three major phases on gateway functioning that are reflected in specific environmental changes. During the Karaganian, the EP turned into a lake-sea that supplied a unidirectional flow of low-salinity waters to the west, where the CP sea experienced its Badenian Salinity Crisis. This configuration is remarkably similar to the Mediterranean during its Messinian Salinity Crisis. The second phase is marked by a marine transgression from the west, reinstalling open-marine conditions in the CP and causing marine incursions in the EP during the Konkian. The Volhynian is characterized by a new gateway configuration that allows exchange between CP and EP, creating unified conditions all over the Paratethys. We hypothesize that a density driven pumping mechanism is triggered by the increase in connectivity at the Konkian/Volhynian boundary, which simultaneously caused major paleoenvironmental changes at both sides of the gateway and led to the Badenian-Sarmatian extinction event in the CP.
Self-consistent Hartree-Fock RPA calculations in 208Pb
Taqi, Ali H.; Ali, Mohammed S.
2018-01-01
The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.
Relativistic Hartree-Fock theory. Part I: density-dependent effective Lagrangians
Energy Technology Data Exchange (ETDEWEB)
LongWen Hui [School of Physics, Peking University, 100871 Beijing (China)]|[CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Giai, Nguyen Van [CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Meng, Jie [School of Physics, Peking University, 100871 Beijing (China)]|[Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing (China)]|[Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator, 730000 Lanzhou (China)
2006-10-15
Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons {sigma}, {omega}, {rho} and {pi} with density-dependent meson-nucleon couplings. The criteria for determining the model parameters are the reproduction of the binding energies in a number of selected nuclei, and the bulk properties of nuclear matter (saturation point, compression modulus, symmetry energy). An excellent description of nuclear binding energies and radii is achieved for a range of nuclei encompassing light and heavy systems. The predictions of the present approach compare favorably with those of existing relativistic mean field models, with the advantage of incorporating the effects of pion-nucleon coupling. (authors)
Hilbert, Fock and Cantorian spaces in the quantum two-slit gedanken experiment
International Nuclear Information System (INIS)
El Naschie, M.S.
2006-01-01
On the one hand, a rigorous mathematical formulation of quantum mechanics requires the introduction of a Hilbert space and as we move to the second quantization, a Fock space. On the other hand, the Cantorian E-infinity approach to quantum physics was developed largely without any direct reference to the afore mentioned mathematical spaces. In the present work we utilize some novel reinterpretations of basic E (∞) Cantorian spacetime relations in terms of the Hilbert space of quantum mechanics. Proceeding in this way, we gain a better understanding of the physico-mathematical structure of quantum spacetime which is at the heart of the paradoxical and non-intuitive outcome of the famous quantum two-slit gedanken experiment
The contribution of Skyrme Hartree-Fock calculations to the understanding of the shell model
International Nuclear Information System (INIS)
Zamick, L.
1984-01-01
The authors present a detailed comparison of Skyrme Hartree-Fock and the shell model. The H-F calculations are sensitive to the parameters that are chosen. The H-F results justify the use of effective charges in restricted model space calculations by showing that the core contribution can be large. Further, the H-F results roughly justify the use of a constant E2 effective charge, but seem to yield nucleus dependent E4 effective charges. The H-F can yield results for E6 and higher multipoles, which would be zero in s-d model space calculations. On the other side of the coin in H-F the authors can easily consider only the lowest rotational band, whereas in the shell model one can calculate the energies and properties of many more states. In the comparison some apparent problems remain, in particular E4 transitions in the upper half of the s-d shell
Jurco, B; Jurco, B; Schlieker, M
1995-01-01
In this paper we construct explicitly natural (from the geometrical point of view) Fock space representations (contragradient Verma modules) of the quantized enveloping algebras. In order to do so, we start from the Gauss decomposition of the quantum group and introduce the differential operators on the corresponding q-deformed flag manifold (asuumed as a left comodule for the quantum group) by a projection to it of the right action of the quantized enveloping algebra on the quantum group. Finally, we express the representatives of the elements of the quantized enveloping algebra corresponding to the left-invariant vector fields on the quantum group as first-order differential operators on the q-deformed flag manifold.
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics
Sok, Jérémy
2016-02-01
The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence of the para-positronium, the bound state of an electron and a positron with antiparallel spins, in the BDF model represented by a critical point of the energy functional in the absence of an external field. We also prove the existence of the dipositronium, a molecule made of two electrons and two positrons that also appears as a critical point. More generally, for any half integer j ∈ 1/2 + Z + , we prove the existence of a critical point of the energy functional made of 2j + 1 electrons and 2j + 1 positrons.
International Nuclear Information System (INIS)
Brack, M.
1981-01-01
Strutinsky's shell-correction method is investigated in the framework of the microscopial Hartree-Fock-Bogoliubov method at finite temperature HFBT. Applying the Strutinsky energy averaging consistently to the normal and abnormal density matrices and to the entropy, we define a self-consistently average HFBT system as the solution of a variational problem. From the latter we derive the generalized Strutinsky energy theorem and the explicit expressions for the shell correction of a statistically excited system of BCS quasiparticles. Using numerical results of HF calculations, we demonstrate the convergence of the Strutinsky expansion and estimate the validity of the partical shell-correction approach. We also discuss the close connections of the Strutinsky energy averaging with semiclassical expansions and their usefulness for solving the average nuclear self-consistency problem. In particular we argue that the Hohenberg-Kohn theorem should hold for the averaged HFBT system and we thus provide a justification of the use of semiclassical density functionals. (orig.)
Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2013-05-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature. In addition, we propose the variance in the cell density distribution as a measure to distinguish pasta matter from uniform matter.
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature
International Nuclear Information System (INIS)
Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K
2013-01-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2013-03-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Hartree-Fock+BCS approach to unstable nuclei with the Skyrme force
International Nuclear Information System (INIS)
Tajima, Naoki
2001-01-01
We reanalyze the results of our extensive Hartree-Fock+BCS calculation from new points of view paying attention to the properties of unstable nuclei. The calculation has been done with the Skyrme SIII force for the ground and shape isomeric states of 1029 even-even nuclei ranging 2≤Z≤114. We also discuss the advantages of the employed three-dimensional Cartesian-mesh representation, especially on its remarkably high precision with apparently coarse meshes when applied to atomic nuclei. In Appendices we give the coefficients of finite-point numerical differentiation and integration formulae suitable for Cartesian mesh representation and elucidate the features of each formula and the differences from a method based on the Fourier transformation. (author)
On higher-dimensional loop algebras, pseudodifferential operators and Fock space realizations
International Nuclear Information System (INIS)
Westerberg, A.
1997-01-01
We discuss a previously discovered extension of the infinite-dimensional Lie algebra map(M,g) which generalizes the Kac-Moody algebras in 1+1 dimensions and the Mickelsson-Faddeev algebras in 3+1 dimensions to manifolds M of general dimensions. Furthermore, we review the method of regularizing current algebras in higher dimensions using pseudodifferential operator (PSDO) symbol calculus. In particular, we discuss the issue of Lie algebra cohomology of PSDOs and its relation to the Schwinger terms arising in the quantization process. Finally, we apply this regularization method to the algebra with partial success, and discuss the remaining obstacles to the construction of a Fock space representation. (orig.)
On the relation between the Hartree-Fock and Kohn-Sham approaches
Energy Technology Data Exchange (ETDEWEB)
Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)
2004-09-13
We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.
On the relation between the Hartree-Fock and Kohn-Sham approaches
International Nuclear Information System (INIS)
Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.
2004-01-01
We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions
Skyrme-Hartree-Fock in the realm of nuclear mean field models
International Nuclear Information System (INIS)
Reinhard, P.G.; Reiss, C.; Maruhn, J.; Bender, M.; Buervenich, T.; Greiner, W.
2000-01-01
We discuss and compare two brands of nuclear mean field models, the Skyrme-Hartree-Fock scheme (SHF) and the relativistic mean field model (RMF). Similarities and differences are worked out on a formal basis and with respect to the models performance in describing nuclear data. The bulk observables of stable nuclei are all described very well. Differences come up when extrapolating to exotic nuclei. The typically larger asymmetry energy in RMF leads to a larger neutron skin. Superheavy nuclei are found to be very sensitive on the single particle levels particularly on the spin orbit splitting. Ground state correlations from collective surface vibrations can have a significant effect on difference observables, as two-nucleon separation energy and two-nucleon shell gap. (author)
International Nuclear Information System (INIS)
Starodubskij, V.E.; Shaginyan, V.R.
1979-01-01
Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data
Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O
Energy Technology Data Exchange (ETDEWEB)
Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering
1998-03-01
Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)
Guidez, Emilie B; Gordon, Mark S
2015-03-12
The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.
Angular momentum projection on a mesh of cranked Hartree-Fock wave functions
International Nuclear Information System (INIS)
Baye, D.; Heenen, P.
1984-01-01
A method for projecting on angular momentum wave functions discretized on a three-dimensional Cartesian mesh is presented. The method is based on a matrix representation of the rotation operator. It is applied to cranked Hartree-Fock wave functions calculated for 24 Mg with a simple interaction. In this case, the accuracy of the projected matrix elements is estimated to be of the order of 0.1%. An extensive comparison of the projected and cranking energies is made. The validity of the cranking method as an approximation to a variation-after-projection calculation seems to be wider than usually expected. The study of the fission barrier of 24 Mg for the channel 4 He- 16 O- 4 He shows that the cranking predictions for these very deformed states are quite reliable
On particle emission in the time-dependent Hartree-Fock approximation
International Nuclear Information System (INIS)
Maedler, P.
1984-01-01
Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission
On the Fock space realizations of nonlinear algebras describing the high spin fields in AdS spaces
International Nuclear Information System (INIS)
Burdik, C.; Navratil, O.; Pashnev, A.
2002-01-01
The method of construction of Fock space realizations of Lie algebras is generalized for nonlinear algebras. We consider as an example the nonlinear algebra of constraints which describe the totally symmetric fields with higher spins in the AdS space-time
Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.
2014-02-01
In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.
On the problem of representability and the Bogolyubov-Hartree-Fock theory
Energy Technology Data Exchange (ETDEWEB)
Knoerr, Hans Konrad
2013-11-22
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
On the problem of representability and the Bogolyubov-Hartree-Fock theory
International Nuclear Information System (INIS)
Knoerr, Hans Konrad
2013-01-01
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
A Smart Gateway Architecture for Improving Efficiency of Home Network Applications
Directory of Open Access Journals (Sweden)
Fei Ding
2016-01-01
Full Text Available A smart home gateway plays an important role in the Internet of Things (IoT system that takes responsibility for the connection between the network layer and the ubiquitous sensor network (USN layer. Even though the home network application is developing rapidly, researches on the home gateway based open development architecture are less. This makes it difficult to extend the home network to support new applications, share service, and interoperate with other home network systems. An integrated access gateway (IAGW is proposed in this paper which upward connects with the operator machine-to-machine platform (M2M P/F. In this home network scheme, the gateway provides standard interfaces for supporting various applications in home environments, ranging from on-site configuration to node and service access. In addition, communication management ability is also provided by M2M P/F. A testbed of a simple home network application system that includes the IAGW prototype is created to test its user interaction capabilities. Experimental results show that the proposed gateway provides significant flexibility for users to configure and deploy a home automation network; it can be applied to other monitoring areas and simultaneously supports a multi-ubiquitous sensor network.
A Remote Health Monitoring System for the Elderly Based on Smart Home Gateway
Shao, Minggang
2017-01-01
This paper proposed a remote health monitoring system for the elderly based on smart home gateway. The proposed system consists of three parts: the smart clothing, the smart home gateway, and the health care server. The smart clothing collects the elderly's electrocardiogram (ECG) and motion signals. The home gateway is used for data transmission. The health care server provides services of data storage and user information management; it is constructed on the Windows-Apache-MySQL-PHP (WAMP) platform and is tested on the Ali Cloud platform. To resolve the issues of data overload and network congestion of the home gateway, an ECG compression algorithm is applied. System demonstration shows that the ECG signals and motion signals of the elderly can be monitored. Evaluation of the compression algorithm shows that it has a high compression ratio and low distortion and consumes little time, which is suitable for home gateways. The proposed system has good scalability, and it is simple to operate. It has the potential to provide long-term and continuous home health monitoring services for the elderly. PMID:29204258
A Remote Health Monitoring System for the Elderly Based on Smart Home Gateway
Directory of Open Access Journals (Sweden)
Kai Guan
2017-01-01
Full Text Available This paper proposed a remote health monitoring system for the elderly based on smart home gateway. The proposed system consists of three parts: the smart clothing, the smart home gateway, and the health care server. The smart clothing collects the elderly’s electrocardiogram (ECG and motion signals. The home gateway is used for data transmission. The health care server provides services of data storage and user information management; it is constructed on the Windows-Apache-MySQL-PHP (WAMP platform and is tested on the Ali Cloud platform. To resolve the issues of data overload and network congestion of the home gateway, an ECG compression algorithm is applied. System demonstration shows that the ECG signals and motion signals of the elderly can be monitored. Evaluation of the compression algorithm shows that it has a high compression ratio and low distortion and consumes little time, which is suitable for home gateways. The proposed system has good scalability, and it is simple to operate. It has the potential to provide long-term and continuous home health monitoring services for the elderly.
A Remote Health Monitoring System for the Elderly Based on Smart Home Gateway.
Guan, Kai; Shao, Minggang; Wu, Shuicai
2017-01-01
This paper proposed a remote health monitoring system for the elderly based on smart home gateway. The proposed system consists of three parts: the smart clothing, the smart home gateway, and the health care server. The smart clothing collects the elderly's electrocardiogram (ECG) and motion signals. The home gateway is used for data transmission. The health care server provides services of data storage and user information management; it is constructed on the Windows-Apache-MySQL-PHP (WAMP) platform and is tested on the Ali Cloud platform. To resolve the issues of data overload and network congestion of the home gateway, an ECG compression algorithm is applied. System demonstration shows that the ECG signals and motion signals of the elderly can be monitored. Evaluation of the compression algorithm shows that it has a high compression ratio and low distortion and consumes little time, which is suitable for home gateways. The proposed system has good scalability, and it is simple to operate. It has the potential to provide long-term and continuous home health monitoring services for the elderly.
Tricomi, FG
2013-01-01
Based on his extensive experience as an educator, F. G. Tricomi wrote this practical and concise teaching text to offer a clear idea of the problems and methods of the theory of differential equations. The treatment is geared toward advanced undergraduates and graduate students and addresses only questions that can be resolved with rigor and simplicity.Starting with a consideration of the existence and uniqueness theorem, the text advances to the behavior of the characteristics of a first-order equation, boundary problems for second-order linear equations, asymptotic methods, and diff
Barbu, Viorel
2016-01-01
This textbook is a comprehensive treatment of ordinary differential equations, concisely presenting basic and essential results in a rigorous manner. Including various examples from physics, mechanics, natural sciences, engineering and automatic theory, Differential Equations is a bridge between the abstract theory of differential equations and applied systems theory. Particular attention is given to the existence and uniqueness of the Cauchy problem, linear differential systems, stability theory and applications to first-order partial differential equations. Upper undergraduate students and researchers in applied mathematics and systems theory with a background in advanced calculus will find this book particularly useful. Supplementary topics are covered in an appendix enabling the book to be completely self-contained.
Nonlinear fluctuation-induced rate equations for linear birth-death processes
International Nuclear Information System (INIS)
Honkonen, J.
2008-01-01
The Fock-space approach to the solution of master equations for the one-step Markov processes is reconsidered. It is shown that in birth-death processes with an absorbing state at the bottom of the occupation-number spectrum and occupation-number independent annihilation probability occupation-number fluctuations give rise to rate equations drastically different from the polynomial form typical of birth-death processes. The fluctuation-induced rate equations with the characteristic exponential terms are derived for Mikhailov's ecological model and Lanchester's model of modern warfare
Nonlinear fluctuations-induced rate equations for linear birth-death processes
Honkonen, J.
2008-05-01
The Fock-space approach to the solution of master equations for one-step Markov processes is reconsidered. It is shown that in birth-death processes with an absorbing state at the bottom of the occupation-number spectrum and occupation-number independent annihilation probability of occupation-number fluctuations give rise to rate equations drastically different from the polynomial form typical of birth-death processes. The fluctuation-induced rate equations with the characteristic exponential terms are derived for Mikhailov’s ecological model and Lanchester’s model of modern warfare.
Akre, Christina; Suris, Joan-Carles
2017-01-01
Electronic cigarettes (ECs) acting as a gateway to smoking traditional cigarettes (TCs) is a growing public health concern of EC use among youths. To gather the opinions and perceptions of adolescents and young adults (AYAs) on whether and how EC can act as a gateway to smoking TC among youths. A qualitative method included 42 AYAs. Participants…
Kacsuk, Péter
2014-01-01
The book describes the science gateway building technology developed in the SCI-BUS European project and its adoption and customization method, by which user communities, such as biologists, chemists, and astrophysicists, can build customized, domain-specific science gateways. Many aspects of the core technology are explained in detail, including its workflow capability, job submission mechanism to various grids and clouds, and its data transfer mechanisms among several distributed infrastructures. The book will be useful for scientific researchers and IT professionals engaged in the develop
The home gateway used in FTTH which can implement triple play
Ji, Wei; Yang, Hongliang; Liu, Yang; Liu, Yonghui; Cui, Wei
2008-11-01
The paper proposes the design of Home Gateway used in FTTH. On the customer's side, the Home Gateway finishes the optical signal receiving, provides three kinds of interfaces for the video, voice data, and attains the integration of the three services. PAS6301 chip achieves the control of voice, video and data services. Especially on the aspect of the video services, the HG system combines the advantages of IPTV and the DVB to offer a platform for receiving two signals. Users can use ordinary TV to receive both digital TV programs encoded by MPEG-2 and IPTV programs encoded by H.264.
Access for Internet of Things using Smartphone as a Gateway utilizing LTE and WiFi
DEFF Research Database (Denmark)
Mathur, Prateek; Nielsen, Rasmus Hjorth; Prasad, Neeli R.
2016-01-01
Communicating the Internet of Things (IoT) data relying on Long-Term Evolution (LTE) and WiFi has been been presented in the relevant literature. However, this necessitates devices to have LTE/WiFi capability of their own, that has limitations in the form of power consumption, and radio access...... the data to the Internet. In this paper we present a system model wherein the smartphone functions as a gateway for the IoT devices operating on NFC, ZigBee and Bluetooth. The smartphone functioning as a gateway for transferring IoT data. The system modelled in the form of a Markov Chain based...
Many-Body Mean-Field Equations: Parallel implementation
International Nuclear Information System (INIS)
Vallieres, M.; Umar, S.; Chinn, C.; Strayer, M.
1993-01-01
We describe the implementation of Hartree-Fock Many-Body Mean-Field Equations on a Parallel Intel iPSC/860 hypercube. We first discuss the Nuclear Mean-Field approach in physical terms. Then we describe our parallel implementation of this approach on the Intel iPSC/860 hypercube. We discuss and compare the advantages and disadvantages of the domain partition versus the Hilbert space partition for this problem. We conclude by discussing some timing experiments on various computing platforms
Equation of state of dense baryonic matter
International Nuclear Information System (INIS)
Weber, F.; Weigel, M.K.
1989-01-01
In a previous investigation we treated nuclear matter as well as neutron matter at zero and finite temperatures in the frame of different relativistic field theoretical models, but with the restriction to nucleons as the only present baryons. This approach is extended by including a larger fraction of baryons and mesons, necessary for a description of baryon matter under extreme conditions. The equation of state (EOS) is calculated in both the Hartree and Hartree-Fock (HF) approximations for dense nuclear as well as neutron matter. Self-interactions of the σ field up to fourth order have been taken into account. For the treatment of many-baryon matter in the HF approach the parameters of the theory had to be readjusted. A phase transition of both many-baryon systems (neutron as well as nuclear matter) in the high-pressure and high-energy-density region has been found. (author)
International Nuclear Information System (INIS)
Accardi, Luigi; Boukas, Andreas
2008-01-01
The identification of the *-Lie algebra of the renormalized higher powers of White noise (RHPWN) and the analytic continuation of the second quantized centreless Virasoro (or Witt)-Zamolodchikov-w ∞ *-Lie algebra of conformal field theory and high-energy physics, was recently established on results obtained. In the present paper, we show how the RHPWN Fock kernels must be truncated in order to be positive semi-definite and we obtain a Fock representation of the two algebras. We show that the truncated renormalized higher powers of White noise (TRHPWN) Fock spaces of order ≥2 host the continuous binomial and beta processes
Lee, Hyun-Jung; Kim, Ki-Seok
2018-04-01
We investigate the role of Coulomb interaction in the multifractality of Anderson metal-insulator transition, where the Coulomb interaction is treated within the Hartree-Fock approximation, but disorder effects are taken into account exactly. An innovative technical aspect in our simulation is to utilize the Ewald-sum technique, which allows us to introduce the long-range nature of the Coulomb interaction into Hartree-Fock self-consistent equations of order parameters more accurately. This numerical simulation reproduces the Altshuler-Aronov correction in a metallic state and the Efros-Shklovskii pseudogap in an insulating phase, where the density of states ρ (ω ) is evaluated in three dimensions. Approaching the quantum critical point of a metal-insulator transition from either the metallic or insulting phase, we find that the density of states is given by ρ (ω ) ˜|ω| 1 /2 , which determines one critical exponent of the McMillan-Shklovskii scaling theory. Our main result is to evaluate the eigenfunction multifractal scaling exponent αq, given by the Legendre transformation of the fractal dimension τq, which characterizes the scaling behavior of the inverse participation ratio with respect to the system size L . Our multifractal analysis leads us to identify two kinds of mobility edges, one of which occurs near the Fermi energy and the other of which appears at a high energy, where the density of states at the Fermi energy shows the Coulomb-gap feature. We observe that the multifractal exponent at the high-energy mobility edge remains to be almost identical to that of the Anderson localization transition in the absence of Coulomb interactions. On the other hand, we find that the multifractal exponent near the Fermi energy is more enhanced than that at the high-energy mobility edge, suspected to result from interaction effects. However, both the multifractal exponents do not change even if the strength of the Coulomb interaction varies. We also show that the
Klimanavigator - Climate Navigator - Gateway to climate knowledge in Germany
Schuck-Zöller, Susanne
2013-04-01
Objective More than 50 German research institutions and networks are represented on www.klimanavigator.de, a common platform, where information about their work, and the latest findings from climate research and adaptation can be found. Thus Klimanavigator as a gateway to climate knowledge provides a information portal for those who have to respond to climate change. The internet portal gives an overview of the present state of research and is estimated as a decision support tool for appropriate mitigation and adaptation measures. Target Groups The portal collects the German climate research institutions to publish their scientific knowledge in a non-scientific language. Economists, policymakers, administration and the media are bound to find the names of scientific experts and institutions by an elaborated research tool. Methodology The chapter "Dossiers" is edited by the Klimanavigator-Coordinator CSC. It gathers information to a special issue looked upon from various points of view. Publications of outstanding German scientists are presented side by side, current knowledge is being synthesized, scientifically reviewed and disseminated. The latest news from climate and adaptation research is presented in an own chapter, dedicated to the press releases of the portal members. Via RSS-feed the press releases are collected from the different partner institutions. Thirdly, portraits of the member institutions, that are individually edited by themselves, draw a map of science in Germany and help to find appropriate cooperation partners. For the future further development is being planned. Common Management Klimanavigator is being managed by the partners in common. The main decisions concerning the concept and shape of the portal are made by the partners' assembly. An elected editorial committee decides about the content between the assemblies. The Climate Service Center (part of the Helmholtz-Zentrum Geesthacht) concentrates on facilitating the cooperation, and
NERIES: Seismic Data Gateways and User Composed Datasets Metadata Management
Spinuso, Alessandro; Trani, Luca; Kamb, Linus; Frobert, Laurent
2010-05-01
One of the NERIES EC project main objectives is to establish and improve the networking of seismic waveform data exchange and access among four main data centers in Europe: INGV, GFZ, ORFEUS and IPGP. Besides the implementation of the data backbone, several investigations and developments have been conducted in order to offer to the users the data available from this network, either programmatically or interactively. One of the challenges is to understand how to enable users` activities such as discovering, aggregating, describing and sharing datasets to obtain a decrease in the replication of similar data queries towards the network, exempting the data centers to guess and create useful pre-packed products. We`ve started to transfer this task more and more towards the users community, where the users` composed data products could be extensively re-used. The main link to the data is represented by a centralized webservice (SeismoLink) acting like a single access point to the whole data network. Users can download either waveform data or seismic station inventories directly from their own software routines by connecting to this webservice, which routes the request to the data centers. The provenance of the data is maintained and transferred to the users in the form of URIs, that identify the dataset and implicitly refer to the data provider. SeismoLink, combined with other webservices (eg EMSC-QuakeML earthquakes catalog service), is used from a community gateway such as the NERIES web portal (http://www.seismicportal.eu). Here the user interacts with a map based portlet which allows the dynamic composition of a data product, binding seismic event`s parameters with a set of seismic stations. The requested data is collected by the back-end processes of the portal, preserved and offered to the user in a personal data cart, where metadata can be generated interactively on-demand. The metadata, expressed in RDF, can also be remotely ingested. They offer rating
Microscopic optical model potential based on Brueckner-Hartree-Fock theory
International Nuclear Information System (INIS)
Li Lulu; Zhao Enguang; Zhou Shangui; Li Zenghua; Zuo Wei; Bonaccorso, Angela; Lonbardo, Umberto
2010-01-01
The optical model is one of the most important models in the study of nuclear reactions. In the optical model, the elastic channel is considered to be dominant and the contributions of all other absorption channels are described by introducing an imaginary potential, Koning and Delaroche obtained empirically the so-called KDR optical potentials based on a best-fitting of massive experimental data on nucleon-nucleus scattering reactions. The volume part is found to be dominant in the real component of the OMP at low energies. Using the Bruckner-Hartree-Fock theory with Bonn B potential plus self consistent three body force, the nucleon-nucleus optical potential is studied in this thesis. In the Bruckner theory, the on-shell self energy, is corresponding to the depth of the volume part of the optical model potential (OMP) for nucleon-nucleus scattering. Using Bruckner-Hartree-Fock theory, the nucleon on-shell self energy is calculated based on Hughenoltz-Van Hove (HVH) theorem. The microscopic optical potentials thus obtained agree well with the volume part of the KDR potentials. Furthermore, the isospin splitting in the volume part of the OMP is also reproduced satisfactorily. The isospin effect in the volume part of the OMP is directly related to the isospin splitting of the effective mass of the nucleon. According to our results, the isospin splitting of neutron to proton effective mass is such that the neutron effective mass increases with isospin, whereas the proton effective mass decreases. The isovector potential U n (E) - U p (E) vanishes at energy E ≈ 200 MeV and then changes sign indicating a possible inversion in the effective mass isospin spitting. We also calculated from the Bruckner theory the imaginary part of the OMP, and the microscopic calculations predict that the isospin splitting exists also in the imaginary OMP whereas the empirical KDR potentials do not show this feature. The shape of the real component of the nucleon-nucleus OMP is
Energy Technology Data Exchange (ETDEWEB)
Neumann, Joerg [SSV Software Systems GmbH, Hannover (Germany). Bereich Vertrieb und Marketing
2012-07-15
The way to a smart grid leads via the interconnection of distributed energy producers and consumers. Within the total network, energy producers and consumers have to communicate meaningfully with each other. This is a great performance for a reliable and performant long-distance service. In the case of 2G Energietechnik AG (Heek, Federal Republic of Germany), SSV Software Systems GmbH (Hannover, Federal Republic of Germany) has met this challenge with an ICT-based gateway solution mastered.
Energy Technology Data Exchange (ETDEWEB)
Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)
2016-04-21
An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.
Indian Academy of Sciences (India)
regarding nature of forces hold equally for liquids, even though the ... particle. Figure A. A fluid particle is a very small imaginary blob of fluid, here shown sche- matically in .... picture gives important information about the flow field. ... Bernoulli's equation is derived assuming ideal flow, .... weight acting in the flow direction S is.
International Nuclear Information System (INIS)
Gross, F.
1986-01-01
Relativistic equations for two and three body scattering are discussed. Particular attention is paid to relativistic three body kinetics because of recent form factor measurements of the Helium 3 - Hydrogen 3 system recently completed at Saclay and Bates and the accompanying speculation that relativistic effects are important for understanding the three nucleon system. 16 refs., 4 figs
Jacobson generators, Fock representations and statistics of sl(n + 1)
International Nuclear Information System (INIS)
Palev, T.D.; Jeugt, J. van der
2000-10-01
The properties of A-statistics, related to the class of simple Lie algebras sl(n + 1), n is an element of Z + (Palev, T.D.: Preprint JINR E17-10550 (1977); hep-th/9705032), are further investigated. The description of each sl(n + 1) is carried out via generators and their relations (see eq. (2.5)), first introduced by Jacobson. The related Fock spaces W p , p is an element of N, are finite-dimensional irreducible sl(n + 1)-modules. The Pauli principle of the underlying statistics is formulated. In addition the paper contains the following new results: (a) the A-statistics are interpreted as exclusion statistics; (b) within each W p operators B(p) 1 ± ,...,B(p) n ± , proportional to the Jacobson generators, are introduced. It is proved that in an appropriate topology (Definition 2) lim p→∞ B(p) i ± = B i ± , where B i ± are Bose creation and annihilation operators; (c) it is shown that the local statistics of the degenerated hard-core Bose models and of the related Heisenberg spin models is p = I A-statistics. (author)
Projection after variation in the finite-temperature Hartree-Fock-Bogoliubov approximation
Fanto, P.
2017-11-01
The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, I extend the Pfaffian formula for the many-body traces of HFB density operators introduced by Robledo [L. M. Robledo, Phys. Rev. C. 79, 021302(R) (2009), 10.1103/PhysRevC.79.021302] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. The method is validated through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach
International Nuclear Information System (INIS)
Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K
2016-01-01
We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1].The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter.The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature.In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter. (paper)
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
International Nuclear Information System (INIS)
Erler, Jochen
2011-01-01
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for α, β-decay and spontaneous fission in a very wide range with proton numbers 86 ≤ Z ≤ 120 and neutron numbers up to N ∼ 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate β-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute β-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2016-01-01
We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1]. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature. In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter.
Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites
International Nuclear Information System (INIS)
Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.
1994-01-01
This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs
Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong
2015-01-01
The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Oscillator strength of partially ionized high-Z atom on Hartree-Fock Slater model
International Nuclear Information System (INIS)
Nakamura, S.; Nishikawa, T.; Takabe, H.; Mima, K.
1991-01-01
The Hartree-Fock Slater (HFS) model has been solved for the partially ionized gold ions generated when an intense laser light is irradiated on a gold foil target. The resultant energy levels are compared with those obtained by a simple screened hydrogenic model with l-splitting effect (SHML). It is shown that the energy levels are poorly model by SHML as the ionization level becomes higher. The resultant wave functions are used to evaluate oscillator strength of important line radiations and compared with those obtained by a simple model using hydrogenic wave functions. Its demonstrated that oscillator strength of the 4p-4d and 4d-4f lines are well modeled by the simple method, while the 4-5 transitions such as 4f-5g, 4d-5f, 4p-5d, and 4f-5p forming the so-called N-band emission are poorly modeled and HFS results less strong line emissions. (author)
Hartree–Fock many-body perturbation theory for nuclear ground-states
Directory of Open Access Journals (Sweden)
Alexander Tichai
2016-05-01
Full Text Available We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.
Hartree–Fock many-body perturbation theory for nuclear ground-states
Energy Technology Data Exchange (ETDEWEB)
Tichai, Alexander, E-mail: alexander.tichai@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Langhammer, Joachim [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Binder, Sven [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Roth, Robert, E-mail: robert.roth@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany)
2016-05-10
We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.
Energy Technology Data Exchange (ETDEWEB)
Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
2015-01-14
The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
Energy Technology Data Exchange (ETDEWEB)
Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)
2015-06-07
The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
Energy Technology Data Exchange (ETDEWEB)
Erler, Jochen
2011-01-31
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.
Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán
2018-05-23
Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.
On minimal energy Hartree-Fock states for the 2DEG at fractional fillings
International Nuclear Information System (INIS)
Cabo Montes Oca, A. de.
1995-08-01
Approximate minimal energy solutions of the previously discussed general class of Hartree-Fock (HF) states of the 2DEG at 1/3 and 2/3 filling factors are determined. Their selfenergy spectrum is evaluated. Wannier states associated to the filled Bloch states are introduced in a lattice having three flux quanta per cell. They allow to rewrite approximately the ν = 1/3 HF Hamiltonian as sum of three independent tight-binding model Hamiltonians, one describing the dynamics in the band of occupied states and the other ones in the tow bands of excited states. The magnitude of the hopping integral indicates the enhanced role which should have the correlation energy in the present situation with respect to the case of the Yoshioka and Lee second order energy calculation for the lowest energy HF state. Finally, the discussion also suggests the Wannier function, which spreads an electron into a three quanta area, as a physical model for the composite fermion mean field one particle state. (author). 11 refs, 5 figs
Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV
Singh, Narendra; Aggarwal, Sunny
2018-03-01
We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.
Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force
Energy Technology Data Exchange (ETDEWEB)
Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences
1997-03-01
We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)
The Hartree-Fock approximation for s-d shell even-even nuclei with N different of Z
International Nuclear Information System (INIS)
Oliveira, P.C. de.
1981-02-01
Using the Hartree-Fock approximation method for 22 Ne, 26 Mg and 30 Si nuclei with different kinds of two-body interactions, the electric quadrupole moments and projected energy levels, of angular momentum J=0,2,4,6..., are determined. The Peierls-Yoccoz projection m ethod is used to determine the wave function with well-defined angular momentum. A comparison is made, with the experimental results and the ones obtained by other authors. (Author) [pt
Time-dependent Hartree-Fock calculation of the escape width of the giant monopole resonance in 16O
International Nuclear Information System (INIS)
Pacheco, J.M.; Maglione, E.; Broglia, R.A.
1988-01-01
The damping of the giant monopole resonance in 16 O is calculated within the framework of the time-dependent Hartree-Fock approximation. The strength function contains two peaks, centered at around 25 and 33 MeV, with escape widths of ∼11 and ∼2 MeV, associated with the 1p(0p) -1 and 1s(0s) -1 configurations, respectively
Energy Levels and B(E2) transition rates in the Hartree-Fock approximation with the Skyrme force
International Nuclear Information System (INIS)
Oliveira, D.R. de; Mizrahi, S.S.
1976-11-01
The Hartree-Fock approximation with the Skyrme force is applied to the A = 4n type of nuclei in the s-d shell. Energy levels and electric quadrupole transition probabilities within the ground states band are calculated from the projected states of good angular momentum. Strong approximations are made but the results concerning the spectra are better than those obtained with more sophisticated density independent two-body interactions. The transition rates are less sensitive to the interaction, as previously verified
International Nuclear Information System (INIS)
Shchornak, G.
1979-01-01
The influence of outer vacancies in the atomic shells of uranium on the atomic shell structure is claculated by the Dirac-Fock-Slater method. It is found out that the energy of the X-ray transitions increases due to the detachment of the electrons with the lowest binding energies. The electron detachment from the subshells of the 4f level gives rise to negative energy shifts of the X-ray transitions.(author)
International Nuclear Information System (INIS)
Maedler, P.
1984-01-01
The review describes the application of the time-dependent Hartree--Fock method to the description of heavy-ion interactions at energies of order 10 MeV/nucleon. The fundamentals of the method are presented and qualitative properties of its results are discussed. Realistic calculations of fusion reactions, deep inelastic collisions, and particle emission are presented and compared with the corresponding experimental data. Various approaches that generalize the method by taking into account correlations are considered
Linking Gateway Technical College with Workforce Development: The SC Johnson-A Family Company Story.
Knudson, Edward
2004-01-01
Seven years ago, SC Johnson--A Family Company approached Gateway Technical College with a need to further strengthen their incumbent workforce's technical training and education. Retirements, brain drain, and competition for technical expertise were the forces driving SC Johnson to develop a comprehensive, flexible, and timely workplace education…
A Gateway((R)) -compatible bacterial adenylate cyclase-based two-hybrid system
Czech Academy of Sciences Publication Activity Database
Ouellette, S. P.; Gauliard, E.; Antošová, Zuzana; Ladant, D.
2014-01-01
Roč. 6, č. 3 (2014), s. 259-267 ISSN 1758-2229 Institutional support: RVO:67985823 Keywords : bacterial two-hybrid system * protein–protein interactions * cell division * Gateway((R))(GW) cloning system Subject RIV: EE - Microbiology, Virology Impact factor: 3.293, year: 2014
RESTful M2M Gateway for Remote Wireless Monitoring for District Central Heating Networks
Directory of Open Access Journals (Sweden)
Bo Cheng
2014-11-01
Full Text Available In recent years, the increased interest in energy conservation and environmental protection, combined with the development of modern communication and computer technology, has resulted in the replacement of distributed heating by central heating in urban areas. This paper proposes a Representational State Transfer (REST Machine-to-Machine (M2M gateway for wireless remote monitoring for a district central heating network. In particular, we focus on the resource-oriented RESTful M2M gateway architecture, and present an uniform devices abstraction approach based on Open Service Gateway Initiative (OSGi technology, and implement the resource mapping mechanism between resource address mapping mechanism between RESTful resources and the physical sensor devices, and present the buffer queue combined with polling method to implement the data scheduling and Quality of Service (QoS guarantee, and also give the RESTful M2M gateway open service Application Programming Interface (API set. The performance has been measured and analyzed. Finally, the conclusions and future work are presented.
Prioritizing Active Learning: An Exploration of Gateway Courses in Political Science
Archer, Candace C.; Miller, Melissa K.
2011-01-01
Prior research in political science and other disciplines demonstrates the pedagogical and practical benefits of active learning. Less is known, however, about the extent to which active learning is used in political science classrooms. This study assesses the prioritization of active learning in "gateway" political science courses, paying…
Tackling the complexity of residential gateways in an unbundling value chain
Hartog, F.T.H. den; Baken, N.H.G.; Keyson, D.V.; Kwaaitaal, J.J.B.; Snijders, W.A.M.
2004-01-01
Various crucial multi-disciplinary issues have been investigated concerning residential gateway (RG) technology applicable in an unbundled telecommunications value chain. We find that the Calculating-with-Concepts method can be used to construct an unambiguous frame of reference for digital rights
De La Vara, Alba; Meijer, Paul
2016-01-01
In this regional ocean model study, we explore the effect of the Early to Middle Miocene shoaling and closure of the Indian Gateway on Mediterranean circulation and its exchange with the adjacent oceans. For this we use the regional ocean circulation model "sbPOM" and a collection of bathymetries
From the Adam Smith Institute to the Zapatistas: An Internet Gateway to all Development Knowledge.
Wilks, Alex
2002-01-01
Examines the World Bank Internet initiative, the Development Gateway. Describes the importance of the Bank as a knowledge bank and the threats posed by the Internet to its near monopoly of development thinking. Argues that the initiative reveals biases and misunderstandings in the World Bank's approach to knowledge for development. (CAJ)
Factors Affecting Student Academic Success in Gateway Courses at Northern Arizona University
Benford, Russell; Gess-Newsome, Julie
2006-01-01
Students in gateway business, math, and science courses at Northern Arizona University receive non-passing grades (grades of D, F, and W) at high rates. To identify possible trends in demographic groups that receive DFWs and to investigate why students receive DFWs in these courses, a student survey was administered to 719 students in 7 gateway…
Remote Agriculture Automation using Wireless Link and IoT Gateway Infrastructure
DEFF Research Database (Denmark)
Nakutis, Z.; Deksnys, V.; Jaurusevicius, I.
2015-01-01
processing and control algorithms that produce control stimulus are executed in the gateway. This approach features the advantage of convenient possibilities to change control rules from Cloud services (installing or configuring process controller) without updating firmware of remote sensors...... benefit from the proposed architecture are identified....
A Squandered Resource: The Divestment of Mexican Parental Involvement in a New Gateway State
Petrone, Eleanor
2016-01-01
Parental involvement plays an important role in the academic success of children. Schools in new gateway states where there has not been a longstanding tradition of immigration often lack the cultural knowledge and linguistic resources necessary to serve immigrant youth and their families effectively. By examining the experiences of Mexican…
Direct Characterization of Comets and Asteroids via Cosmic Dust Analysis from the Deep Space Gateway
Fries, M.; Fisher, K.
2018-02-01
The Deep Space Gateway can allow direct analysis of dust from over a dozen comets, using an instrument similar to the successful Cassini Dust Analyzer (CDA). Long-term measurements are preferred. Compositions of over a dozen asteroids and comets can be obtained.
The NC3Rs gateway: Accelerating scientific discoveries with new 3Rs models and technologies.
Percie du Sert, Nathalie; Robinson, Vicky
2018-01-01
This editorial introduces the NC3Rs gateway, which publishes articles and reviews on new models and technologies emerging from NC3Rs-funded research. The aim is to raise awareness about these approaches, increase confidence in their capability, and provide sufficient information to facilitate their uptake by others.
A Standard-Based and Context-Aware Architecture for Personal Healthcare Smart Gateways.
Santos, Danilo F S; Gorgônio, Kyller C; Perkusich, Angelo; Almeida, Hyggo O
2016-10-01
The rising availability of Personal Health Devices (PHDs) capable of Personal Network Area (PAN) communication and the desire of keeping a high quality of life are the ingredients of the Connected Health vision. In parallel, a growing number of personal and portable devices, like smartphones and tablet computers, are becoming capable of taking the role of health gateway, that is, a data collector for the sensor PHDs. However, as the number of PHDs increase, the number of other peripherals connected in PAN also increases. Therefore, PHDs are now competing for medium access with other devices, decreasing the Quality of Service (QoS) of health applications in the PAN. In this article we present a reference architecture to prioritize PHD connections based on their state and requirements, creating a healthcare Smart Gateway. Healthcare context information is extracted by observing the traffic through the gateway. A standard-based approach was used to identify health traffic based on ISO/IEEE 11073 family of standards. A reference implementation was developed showing the relevance of the problem and how the proposed architecture can assist in the prioritization. The reference Smart Gateway solution was integrated with a Connected Health System for the Internet of Things, validating its use in a real case scenario.
GATEWAY Demonstrations: OLED Lighting in the Offices of Aurora Lighting Design, Inc.
Energy Technology Data Exchange (ETDEWEB)
Miller, Naomi J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2016-03-31
At the offices of Aurora Lighting Design, Inc., in Grayslake, IL, the GATEWAY program conducted its first investigation involving OLED lighting. The project experienced several challenges, but also highlighted a number of promising attributes – which indicate that with continued improvements in efficacy, longevity, size, and flexibility, OLEDs could provide a new tool for creative and effective lighting.
All gates lead to smoking: the 'gateway theory', e-cigarettes and the remaking of nicotine.
Bell, Kirsten; Keane, Helen
2014-10-01
The idea that drug use in 'softer' forms leads to 'harder' drug use lies at the heart of the gateway theory, one of the most influential models of drug use of the twentieth century. Although hotly contested, the notion of the 'gateway drug' continues to rear its head in discussions of drug use--most recently in the context of electronic cigarettes. Based on a critical reading of a range of texts, including scholarly literature and media reports, we explore the history and gestation of the gateway theory, highlighting the ways in which intersections between academic, media and popular accounts actively produced the concept. Arguing that the theory has been critical in maintaining the distinction between 'soft' and 'hard' drugs, we turn to its distinctive iteration in the context of debates about e-cigarettes. We show that the notion of the 'gateway' has been transformed from a descriptive to a predictive model, one in which nicotine is constituted as simultaneously 'soft' and 'hard'--as both relatively innocuous and incontrovertibly harmful. Copyright © 2014 Elsevier Ltd. All rights reserved.
Perceived Connections between Anti-Social Gateway Behaviors and School Bullying and Culture
Grell, Brett Stanley; Meyer, Richard C.
2016-01-01
The purpose of this study was to examine and compare opinions of 8th and 9th grade teachers and students regarding the prevalence of anti-social/gateway behaviors in their classrooms, the perceived connection between these behaviors and more traditional forms of bullying, and the potential impact of school-wide anti-bullying programs specifically…
Global Lunar Topography from the Deep Space Gateway for Science and Exploration
Archinal, B.; Gaddis, L.; Kirk, R.; Edmundson, K.; Stone, T.; Portree, D.; Keszthelyi, L.
2018-02-01
The Deep Space Gateway, in low lunar orbit, could be used to achieve a long standing goal of lunar science, collecting stereo images in two months to make a complete, uniform, high resolution, known accuracy, global topographic model of the Moon.
Energy Technology Data Exchange (ETDEWEB)
Wilkerson, A. M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); McCullough, J. J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2014-12-31
Along the Yuma Sector Border Patrol Area in Yuma, Arizona, the GATEWAY program conducted a trial demonstration in which the incumbent quartz metal halide area lighting was replaced with LED at three pole locations at the Yuma Sector Border Patrol Area in Yuma, Arizona. The retrofit was documented to better understand LED technology performance in high-temperature environments.
Directory of Open Access Journals (Sweden)
E. I. Goncharov
2010-03-01
Full Text Available When personal data exchange between informational systems takes place, one must guarantee the systems are not integrating but just interacting. This task can not be accomplished by using traditional tools such as firewalls, cryptography and so on. To solve the problem we suggest deploying of informational gateway in personal data exchange process.
Effective connectivity gateways to the Theory of Mind network in processing communicative intention.
Tettamanti, Marco; Vaghi, Matilde M; Bara, Bruno G; Cappa, Stefano F; Enrici, Ivan; Adenzato, Mauro
2017-07-15
An Intention Processing Network (IPN), involving the medial prefrontal cortex, precuneus, bilateral posterior superior temporal sulcus, and temporoparietal junctions, plays a fundamental role in comprehending intentions underlying action goals. In a previous fMRI study, we showed that, depending on the linguistic or extralinguistic (gestural) modality used to convey the intention, the IPN is complemented by activation of additional brain areas, reflecting distinct modality-specific input gateways to the IPN. These areas involve, for the linguistic modality, the left inferior frontal gyrus (LIFG), and for the extralinguistic modality, the right inferior frontal gyrus (RIFG). Here, we tested the modality-specific gateway hypothesis, by using DCM to measure inter-regional functional integration dynamics between the IPN and LIFG/RIFG gateways. We found strong evidence of a well-defined effective connectivity architecture mediating the functional integration between the IPN and the inferior frontal cortices. The connectivity dynamics indicate a modality-specific propagation of stimulus information from LIFG to IPN for the linguistic modality, and from RIFG to IPN for the extralinguistic modality. Thus, we suggest a functional model in which the modality-specific gateways mediate the structural and semantic decoding of the stimuli, and allow for the modality-specific communicative information to be integrated in Theory of Mind inferences elaborated through the IPN. Copyright © 2017 Elsevier Inc. All rights reserved.
Exploration of Near-Earth Objects from the Deep Space Gateway
Dunham, D. W.; Stakkestad, K.; Vedder, P.; McAdams, J.; Horsewood, J.; Genova, A. L.
2018-02-01
The paper will show how clever use of orbital dynamics can lower delta-V costs to enable scientifically interesting missions. The high-energy Deep Space Gateway orbits can be used to reach NEOs, a trans node for crews, or to deploy small sats. Examples are given.
The Divine Dreams of a Sample of South African Children: The Gateway to Their Spirituality
Potgieter, Ferdinand J.; van der Walt, Johannes L.; Wolhuter, Charl C.
2009-01-01
As part of a research project on religion, spirituality and education, the authors attended to the role that children's divine dreams could play in religious education (RE). They contend that such dreams can indeed be used by RE teachers as the gateway to understanding the spirituality of their learners. They defend their claim by firstly…
Allenbaugh, R. J.; Herrera, K. M.
2014-01-01
Determining student readiness for gateway chemistry courses and providing underprepared students effective remediation are important as student bodies are growing increasingly diverse in their precollege preparation. The effectiveness of the ACT Mathematics Test and the Whimbey Analytical Skills Inventory (WASI) in predicting student success in…
“Puerto Rico: gateway to landscape” from an ecological perspective
Grizelle Gonzalez
2015-01-01
The exhibit Puerto Rico: Gateway to Landscape proposes to explore various ways in which citizens approach the landscape, or construct it â inside and outside the city â and considers city planning, the creation of parks and natural reserves, and their interpretation. From a perspective of citizen involvement, this thematic scaffolding related to landscape and the...
GATEWAY Demonstrations: OLED Lighting in the Offices of DeJoy, Knauf & Blood, LLP
Energy Technology Data Exchange (ETDEWEB)
Miller, Naomi J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2017-07-24
At the offices of the accounting firm of DeJoy, Knauf & Blood, LLP in Rochester, NY, the GATEWAY program evaluated a new lighting system that incorporates a number of different OLED luminaires. Evaluation of the OLED products included efficacy performance, field measurements of panel color, flicker measurements, and staff feedback.
2013-12-31
... Resource Advisory Council on matters of planning and management of the Gateway West Project (sections 8 and... Interior, through the BLM, on a variety of planning and management issues associated with public land... a telecommunications device for the deaf (TDD) may call the Federal Information Relay Service (FIRS...
Marine gateway vs. fluvial stream within the Balkans from 6 to 5Ma
Suc, Jean Pierre; Popescu, Speranta Maria; Do Couto, Damien; Clauzon, Georges; Rubino, Jean Loup; Melinte-Dobrinescu, Mihaela Carmen; Quillévéré, Frédéric; Brun, Jean Pierre; Dumurdžanov, Nikola; Zagorchev, Ivan; Lesić, Vesna; Tomić, Dragana; Sokoutis, Dimitrios; Meyer, Bertrand; Macaleţ, Rodica; Rifelj, Helena
Since the discovery of calcareous nannofossils, dinoflagellate cysts and planktonic foraminifers in deposits from the Dacic Basin, intensive research has been performed in order to evidence which gateway this microplankton used to connect Paratethys and the Mediterranean prior and after the
Flexible gateway constructs for functional analyses of genes in plant pathogenic fungi
Mehrabi, Rahim; Mirzadi Gohari, Amir; Silva, da Gilvan Ferreira; Steinberg, Gero; Kema, Gert H.J.; Wit, de Pierre J.G.M.
2015-01-01
Genetic manipulation of fungi requires quick, low-cost, efficient, high-throughput and molecular tools. In this paper, we report 22 entry constructs as new molecular tools based on the Gateway technology facilitating rapid construction of binary vectors that can be used for functional analysis of
International Nuclear Information System (INIS)
Hu, J.; Toki, H.; Wen, W.; Shen, H.
2010-01-01
The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size (Λ∝1.0 -2.0 GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ-meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ-meson energies in the relativistic Hartree-Fock approximation for nuclear matter. (orig.)
Hu, J.; Toki, H.; Wen, W.; Shen, H.
2010-03-01
The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size ( Λ ˜ 1.0 -2.0GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ -meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ -meson energies in the relativistic Hartree-Fock approximation for nuclear matter.
Exact norm-conserving stochastic time-dependent Hartree-Fock
International Nuclear Information System (INIS)
Tessieri, Luca; Wilkie, Joshua; Cetinbas, Murat
2005-01-01
We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method, we calculate the low energy spectrum of helium. An extension of the method to bosons is outlined
Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme
International Nuclear Information System (INIS)
Theophilou, Iris; Tassi, M.; Thanos, S.
2014-01-01
Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer excitations is a topic that nowadays attracts a lot of scientific attention. In this paper we extend an approach recently introduced for the description of single and double excitations [M. Tassi, I. Theophilou, and S. Thanos, Int. J. Quantum Chem. 113, 690 (2013); M. Tassi, I. Theophilou, and S. Thanos, J. Chem. Phys. 138, 124107 (2013)] to allow for the description of intermolecular charge-transfer excitations. We describe an excitation where an electron is transferred from a donor system to an acceptor one, keeping the excited state orthogonal to the ground state and avoiding variational collapse. These conditions are achieved by decomposing the space spanned by the Hartree-Fock (HF) ground state orbitals into four subspaces: The subspace spanned by the occupied orbitals that are localized in the region of the donor molecule, the corresponding for the acceptor ones and two more subspaces containing the virtual orbitals that are localized in the neighborhood of the donor and the acceptor, respectively. Next, we create a Slater determinant with a hole in the subspace of occupied orbitals of the donor and a particle in the virtual subspace of the acceptor. Subsequently we optimize both the hole and the particle by minimizing the HF energy functional in the corresponding subspaces. Finally, we test our approach by calculating the lowest charge-transfer excitation energies for a set of tetracyanoethylene-hydrocarbon complexes that have been used earlier as a test set for such kind of excitations
Brandenburg, Jan Gerit; Grimme, Stefan
2014-01-01
We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.
Projecting the Bethe-Salpeter Equation onto the Light-Front and Back: A Short Review
International Nuclear Information System (INIS)
Frederico, T.; Salme, G.
2011-01-01
The technique of projecting the four-dimensional two-body Bethe-Salpeter equation onto the three-dimensional Light-Front hypersurface, combined with the quasi-potential approach, is briefly illustrated, by placing a particular emphasis on the relation between the projection method and the effective dynamics of the valence component of the Light-Front wave function. Some details on how to construct the Fock expansion of both (a) the Light-Front effective interaction and (b) the electromagnetic current operator, satisfying the proper Ward-Takahashi identity, will be presented, addressing the relevance of the Fock content in the operators living onto the Light-Front hypersurface. Finally, the generalization of the formalism to the three-particle case will be outlined. (author)
On the Behavior of ECN/RED Gateways Under a Large Number of TCP Flows: Limit Theorems
National Research Council Canada - National Science Library
Tinnakornsrisuphap, Peerapol; Makowski, Armand M
2005-01-01
.... As the number of competing flows becomes large, the asymptotic queue behavior at the gateway can be described by a simple recursion and the throughput behavior of individual TCP flows becomes asymptotically independent...
Sato, K. Y.; Tomko, D. L.; Levine, H. G.; Quincy, C. D.; Rayl, N. A.; Sowa, M. B.; Taylor, E. M.; Sun, S. C.; Kundrot, C. E.
2018-02-01
Model organisms are foundational for conducting physiological and systems biology research to define how life responds to the deep space environment. The organisms, areas of research, and Deep Space Gateway capabilities needed will be presented.
Optical gateway for intelligent buildings: a new open-up window to the optical fibre sensors market?
Fernandez-Valdivielso, Carlos; Matias, Ignacio R.; Arregui, Francisco J.; Bariain, Candido; Lopez-Amo, Manuel
2004-06-01
This paper presents the first optical fiber sensor gateway for integrating these special measurement devices in Home Automation Systems, concretely in those buildings that use the KNX European Intelligent Buildings Standard.
2013-05-01
This Final Architecture and Design report has been prepared to describe the structure and design of all the system : components for the LA-Gateway FRATIS Demonstration Project. More specifically, this document provides: : Detailed descriptions of...
Differential Equations Compatible with KZ Equations
International Nuclear Information System (INIS)
Felder, G.; Markov, Y.; Tarasov, V.; Varchenko, A.
2000-01-01
We define a system of 'dynamical' differential equations compatible with the KZ differential equations. The KZ differential equations are associated to a complex simple Lie algebra g. These are equations on a function of n complex variables z i taking values in the tensor product of n finite dimensional g-modules. The KZ equations depend on the 'dual' variable in the Cartan subalgebra of g. The dynamical differential equations are differential equations with respect to the dual variable. We prove that the standard hypergeometric solutions of the KZ equations also satisfy the dynamical equations. As an application we give a new determinant formula for the coordinates of a basis of hypergeometric solutions
Energy Technology Data Exchange (ETDEWEB)
Wilkerson, Andrea M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Sullivan, Gregory P. [Efficiency Solutions, Inc., Richland, WA (United States); Davis, Robert G. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
2016-04-01
Along the Yuma Sector Border Patrol Area in Yuma, Arizona, the GATEWAY program conducted a trial demonstration in which the incumbent quartz metal halide area lighting was replaced with LED at three pole locations at the Yuma Sector Border Patrol Area in Yuma, Arizona. The retrofit was documented to better understand LED technology performance in high-temperature environments. This report follows the GATEWAY Yuma Phase 1.1 Report and reflects LED system results documented two years after the demonstration began.
Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region
International Nuclear Information System (INIS)
Horibata, Takatoshi; Onishi, Naoki.
1981-07-01
The stability condition of the cranked HFB field is examined explicitly by solving the eigen value equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the HFB field is unstable in the backbending region of irregular rotational band, even though the frequency of the softest RPA mode stays in positive value. We investigate properties of the softest mode in detail. (author)
Santarém: Gateway City of Historic Frontiers of Western Pará
Directory of Open Access Journals (Sweden)
Scott William Hoefle
2013-07-01
Full Text Available This article treats the historical role of Santarém as a gateway city of multiplefrontiers of the middle valley of the Amazon and valley of the Tapajós Rivers. Over the centuries the city has controlled a hinterland that underwent a number of economic surges, from collecting natural spices, herbs and fruit of the forest in the beginning of the Portuguese colonization to agro-industry today. Located midway between Belém and Manaus, and historically subordinated to these cities, Santarém today has become a regional center for administrative, commercial, cultural and specialized services. The economic surges and socio-environmental transformations are interpreted according to the global cities network model of Peter Taylor, adapted to the Amazon with the concept of gateway cities from the literature on historical frontiers of the world.
A gateway for phylogenetic analysis powered by grid computing featuring GARLI 2.0.
Bazinet, Adam L; Zwickl, Derrick J; Cummings, Michael P
2014-09-01
We introduce molecularevolution.org, a publicly available gateway for high-throughput, maximum-likelihood phylogenetic analysis powered by grid computing. The gateway features a garli 2.0 web service that enables a user to quickly and easily submit thousands of maximum likelihood tree searches or bootstrap searches that are executed in parallel on distributed computing resources. The garli web service allows one to easily specify partitioned substitution models using a graphical interface, and it performs sophisticated post-processing of phylogenetic results. Although the garli web service has been used by the research community for over three years, here we formally announce the availability of the service, describe its capabilities, highlight new features and recent improvements, and provide details about how the grid system efficiently delivers high-quality phylogenetic results. © The Author(s) 2014. Published by Oxford University Press, on behalf of the Society of Systematic Biologists.
Sihombing, Oloan; Zendrato, Niskarto; Laia, Yonata; Nababan, Marlince; Sitanggang, Delima; Purba, Windania; Batubara, Diarmansyah; Aisyah, Siti; Indra, Evta; Siregar, Saut
2018-04-01
In the era of technological development today, the technology has become the need for the life of today's society. One is needed to create a smart home in turning on and off electronic devices via smartphone. So far in turning off and turning the home electronic device is done by pressing the switch or remote button, so in control of electronic device control less effective. The home smart design is done by simulation concept by testing system, network configuration, and wireless home gateway computer network equipment required by a smart home network on cisco packet tracer using Internet Thing (IoT) control. In testing the IoT home network wireless network gateway system, multiple electronic devices can be controlled and monitored via smartphone based on predefined configuration conditions. With the Smart Ho me can potentially increase energy efficiency, decrease energy usage costs, control electronics and change the role of residents.
Summary report and strategy recommendations for EU citizen science gateway for biodiversity data
Directory of Open Access Journals (Sweden)
Veljo Runnel
2016-12-01
Full Text Available Citizen science is an approach of public participation in scientific research which has gained significant momentum in recent years. This is particularly evident in biology and environmental sciences where input from citizen scientists has greatly increased the number of publicly available observation data. However, there are still challenges in effective networking, data sharing and securing data quality. EU BON project has analyzed the citizen science landscape in Europe with regards to biodiversity research and proposes several policy recommendations. One of the recommendations is a Pan-European citizen science gateway for biodiversity data with dedicated tools for data collection and management. The prototypes of the gateway components are part of the EU BON biodiversity portal and described in current report.
Social class culture cycles: how three gateway contexts shape selves and fuel inequality.
Stephens, Nicole M; Markus, Hazel Rose; Phillips, L Taylor
2014-01-01
America's unprecedented levels of inequality have far-reaching negative consequences for society as a whole. Although differential access to resources contributes to inequality, the current review illuminates how ongoing participation in different social class contexts also gives rise to culture-specific selves and patterns of thinking, feeling, and acting. We integrate a growing body of interdisciplinary research to reveal how social class culture cycles operate over the course of the lifespan and through critical gateway contexts, including homes, schools, and workplaces. We first document how each of these contexts socializes social class cultural differences. Then, we demonstrate how these gateway institutions, which could provide access to upward social mobility, are structured according to middle-class ways of being a self and thus can fuel and perpetuate inequality. We conclude with a discussion of intervention opportunities that can reduce inequality by taking into account the contextual responsiveness of the self.
Research and implementation of intelligent gateway driver layer based on Linux bus
Directory of Open Access Journals (Sweden)
ZHANG Jian
2016-10-01
Full Text Available Currently,in the field of smart home,there is no relevant organization that yet has proposed an unified protocol standard.It increases the complexity and limitations of heterogeneous gateway software framework design that different vendor′s devices have different communication mode and protocol standards.In this paper,a serial of interfaces are provided by Linux kernel,and a virtual bus is registered under Linux.The physical device drivers are able to connect to the virtual bus.The detailed designs of the communication protocol are placed in the underlying adapters,making the integration of heterogeneous networks more natural.At the same time,designing the intelligent gateway system driver layer based on Linux bus can let the application layer be more unified and clear logical.And it also let the hardware access network become more convenient and distinct.
Jagielski, Mateusz; Smoczyński, Marian; Adrych, Krystian
2017-06-01
The development of minimally invasive techniques allowed access to the necrotic cavity through transperitoneal, retroperitoneal, transmural and transpapillary routes. The choice of access to walled-off pancreatic necrosis (WOPN) should depend not only on the spread of necrosis, but also on the experience of the clinical center. Herein we describe treatment of a patient with multilocular symptomatic walled-off pancreatic necrosis using minimally invasive techniques. The single transmural access (single transluminal gateway technique - SGT) to the necrotic collection of the patient was ineffective. The second gastrocystostomy was performed using the same minimally invasive technique as an extra way of access to the necrosis (multiple transluminal gateway technique - MTGT). In the described case the performance of the new technique consisting in endoscopic multiplexing transmural access (MTGT) was effective enough and led to complete recovery of the patient.
Evaluating the Effectiveness of IP Hopping via an Address Routing Gateway
2013-03-01
supportable? How does latency affect this? • Is ARG stable when presented with corrupt, malformed , and/or replayed packets? Each question is tested in a...is the heart of ARG. It maintains the state of the gateways (e.g., keys, hop intervals, times) it knows about and transfers packets to and from the...4. Is ARG stable when presented with corrupt, malformed , or replayed packets? It is hypothesized that ARG correctly classifies 99% of traffic it
Competitive Swarm Optimizer Based Gateway Deployment Algorithm in Cyber-Physical Systems
Directory of Open Access Journals (Sweden)
Shuqiang Huang
2017-01-01
Full Text Available Wireless sensor network topology optimization is a highly important issue, and topology control through node selection can improve the efficiency of data forwarding, while saving energy and prolonging lifetime of the network. To address the problem of connecting a wireless sensor network to the Internet in cyber-physical systems, here we propose a geometric gateway deployment based on a competitive swarm optimizer algorithm. The particle swarm optimization (PSO algorithm has a continuous search feature in the solution space, which makes it suitable for finding the geometric center of gateway deployment; however, its search mechanism is limited to the individual optimum (pbest and the population optimum (gbest; thus, it easily falls into local optima. In order to improve the particle search mechanism and enhance the search efficiency of the algorithm, we introduce a new competitive swarm optimizer (CSO algorithm. The CSO search algorithm is based on an inter-particle competition mechanism and can effectively avoid trapping of the population falling into a local optimum. With the improvement of an adaptive opposition-based search and its ability to dynamically parameter adjustments, this algorithm can maintain the diversity of the entire swarm to solve geometric K-center gateway deployment problems. The simulation results show that this CSO algorithm has a good global explorative ability as well as convergence speed and can improve the network quality of service (QoS level of cyber-physical systems by obtaining a minimum network coverage radius. We also find that the CSO algorithm is more stable, robust and effective in solving the problem of geometric gateway deployment as compared to the PSO or Kmedoids algorithms.
Competitive Swarm Optimizer Based Gateway Deployment Algorithm in Cyber-Physical Systems.
Huang, Shuqiang; Tao, Ming
2017-01-22
Wireless sensor network topology optimization is a highly important issue, and topology control through node selection can improve the efficiency of data forwarding, while saving energy and prolonging lifetime of the network. To address the problem of connecting a wireless sensor network to the Internet in cyber-physical systems, here we propose a geometric gateway deployment based on a competitive swarm optimizer algorithm. The particle swarm optimization (PSO) algorithm has a continuous search feature in the solution space, which makes it suitable for finding the geometric center of gateway deployment; however, its search mechanism is limited to the individual optimum (pbest) and the population optimum (gbest); thus, it easily falls into local optima. In order to improve the particle search mechanism and enhance the search efficiency of the algorithm, we introduce a new competitive swarm optimizer (CSO) algorithm. The CSO search algorithm is based on an inter-particle competition mechanism and can effectively avoid trapping of the population falling into a local optimum. With the improvement of an adaptive opposition-based search and its ability to dynamically parameter adjustments, this algorithm can maintain the diversity of the entire swarm to solve geometric K -center gateway deployment problems. The simulation results show that this CSO algorithm has a good global explorative ability as well as convergence speed and can improve the network quality of service (QoS) level of cyber-physical systems by obtaining a minimum network coverage radius. We also find that the CSO algorithm is more stable, robust and effective in solving the problem of geometric gateway deployment as compared to the PSO or Kmedoids algorithms.
European Film Gateway projekt EFG 1914 Esimesest maailmasõjast / Ivi Tomingas
Tomingas, Ivi
2014-01-01
Saja aasta möödumise puhul Esimesest maailmasõjast kutsus Euroopa Komisjon ellu European Film Gateway projekti EFG 1914. Projekti tulemusena on avalikkusele kättesaadav 660 tundi digiteeritud filme ja 5500 plakatit, fotot ja dokumenti. Nendega saab tutvuda aadressidel http://project.efg1914.eu ja http://www.europeanfilmgateway.eu/content/efg1914-project. Tekstile lisatud väike valik Eesti arhiivides leiduvast 2230-st projektiteemalisest fotost
ACID Astronomical and Physics Cloud Interactive Desktop: A Prototype of VUI for CTA Science Gateway
Massimino, P.; Costa, A.; Becciani, U.; Vuerli, C.; Bandieramonte, M.; Petta, C.; Riggi, S.; Sciacca, E.; Vitello, F.; Pistagna, C.
2014-05-01
The Astronomical & Physics Cloud Interactive Desktop, developed for the prototype of CTA Science Gateway in Catania, Italy, allows to use many software packages without any installation on the local desktop. The users will be able to exploit, if applicable, the native Graphical User Interface (GUI) of the programs that are available in the ACID environment. For using interactively the remote programs, ACID exploits an "ad hoc" VNC-based User Interface (VUI).
Physician Acceptance of Gateway to Care at Irwin Army Community Hospital
1992-07-27
frontier cavalry post once commanded by General George Armstrong Custer. Today it is the home of almost 20,000 soldiers of the Big Red One, First Infantry...especially important for the future. Physicians, as key "players" in healthcare organizations, are also key to the success of Gateway to Care. Kotler and...research (3rd ed.). New York: Holt. Physician Acceptance 32 Kotler , P., & Clarke, R. (1987). Marketing for health care organizations. Englewood Cliffs
A Gateway Protocol Based on FIPA-ACL for the New Agent Platform PANGEA
Sánchez, Alejandro; Villarrubia González, Gabriel; Zato Domínguez, Carolina; Rodríguez González, Sara; Chamoso Santos, Pablo
2013-01-01
Communication is one of the cornerstones of the intelligent agents paradigm. There are different forms of communication between agents, just as there are many platforms for creating them. However, one of the problems we encountered when using the agent paradigm is the actual communication between platforms. That is, to have a gateway of communication between different types of agents regardless of the platform has been used to create them. To this end, a new way of communication between PANGE...
GATEWAY Report Brief: Tunable-White Lighting at the ACC Care Center
Energy Technology Data Exchange (ETDEWEB)
None, None
2016-09-30
Summary of a GATEWAY program report that documented the performance of tunable-white LED lighting systems installed in several spaces within the ACC Care Center, a senior-care facility in Sacramento, CA. The project results included energy savings and improved lighting quality, as well as other possible health-related benefits that may have been attributable, at least in part, to the lighting changes.
PENERAPAN CUSTOMER RELATIONSHIP MANAGEMENT (CRM) BERBASIS SMS GATEWAY PADA ONLINE SHOP TOKOFARAH
Arfiani Nur Khusna
2016-01-01
SMS applications has become a promising business opportunities in the consumer and industrial markets in the world. One part that can not be separated from the SMS business is the role of an SMS Gateway, a system used by service providers to send and receive SMS automatically. Online shop tokofarah an online web business venture engaged in the production and sales of baby clothes and children. The problems that exist in the online shop tokofarah is the absence of communication between the cus...
Competitive Swarm Optimizer Based Gateway Deployment Algorithm in Cyber-Physical Systems
Huang, Shuqiang; Tao, Ming
2017-01-01
Wireless sensor network topology optimization is a highly important issue, and topology control through node selection can improve the efficiency of data forwarding, while saving energy and prolonging lifetime of the network. To address the problem of connecting a wireless sensor network to the Internet in cyber-physical systems, here we propose a geometric gateway deployment based on a competitive swarm optimizer algorithm. The particle swarm optimization (PSO) algorithm has a continuous search feature in the solution space, which makes it suitable for finding the geometric center of gateway deployment; however, its search mechanism is limited to the individual optimum (pbest) and the population optimum (gbest); thus, it easily falls into local optima. In order to improve the particle search mechanism and enhance the search efficiency of the algorithm, we introduce a new competitive swarm optimizer (CSO) algorithm. The CSO search algorithm is based on an inter-particle competition mechanism and can effectively avoid trapping of the population falling into a local optimum. With the improvement of an adaptive opposition-based search and its ability to dynamically parameter adjustments, this algorithm can maintain the diversity of the entire swarm to solve geometric K-center gateway deployment problems. The simulation results show that this CSO algorithm has a good global explorative ability as well as convergence speed and can improve the network quality of service (QoS) level of cyber-physical systems by obtaining a minimum network coverage radius. We also find that the CSO algorithm is more stable, robust and effective in solving the problem of geometric gateway deployment as compared to the PSO or Kmedoids algorithms. PMID:28117735
International Nuclear Information System (INIS)
Ayikoglu, A.
2008-01-01
The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters
A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.
Pyykkö, Pekka
2011-01-07
Extended Average Level (EAL) Dirac-Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119-172 is 8s Periodic Table develops further that of Fricke, Greiner and Waber [Theor. Chim. Acta 1971, 21, 235] by formally assigning the elements 121-164 to (nlj) slots on the basis of the electron configurations of their ions. Simple estimates are made for likely maximum oxidation states, i, of these elements M in their MX(i) compounds, such as i = 6 for UF(6). Particularly high i are predicted for the 6f elements.
Physically asymptotic Hartree-Fock stationary-phase approximant to the many-body S-matrix
International Nuclear Information System (INIS)
Griffin, J.J.; Dworzecka, M.
1982-01-01
The Asymptotic Hartree-Fock Approximant replaces the physically non-asymptotic (and dynamically nontrivial) external translation of the FISP result with the asymptotic and dynamically trivial translational evolution of Dirac-TDHF by adding an explicit restriction upon the acceptable channel states. It is therefore preferable under the principle of commensurability, which judges the expected output of physical descriptions in terms of the physical assumptions they incorporate. Further insight into the relationship between the TDSHF and FISP methods will reward careful comparison of the respective expressions, in specific cases
Rancang Bangun Sistem Pemesanan Tiket Bus Kupang-Atambua Berbasis SMS Gateway
Directory of Open Access Journals (Sweden)
Emerensiana Ngaga
2016-11-01
Full Text Available Bus merupakan alat transportasi yang paling banyak digunakan masyarakat karena harga yang murah dan masih terjangkau untuk masyarakat kalangan ekonomi menengah ke bawah. Umumnya pemesanan tiket bus dilakukan dengan mendatangi langsung tempat penjualan tiket bus atau dengan cara menelepon ke kantor agen. Proses pemesanan seperti ini memiliki kekurangan dimana pegawai kerepotan dalam mencatat dan seringkali terjadi kesalahan dalam mencatat pemesanan tiket. Sedangkan untuk waktu pemesanan, umumnya calon penumpang melakukan pemesanan tiket, satu atau dua hari sebelum keberangkatan dan ada juga yang tidak sempat memesan tiket beberapa hari sebelumnya dan melakukan pembelian tiket pada hari keberangkatan sehingga sering kali tidak mendapatkan tiket. Penelitian ini bertujuan merancang bangun sistem pemesanan tiket bus berbasis SMS Gateway yang memberikan kemudahan layanan pemesanan tiket bus bagi masyarakat secara jarak jauh serta kemudahan mengetahui informasi penjadwalan bus dengan cepat. Aplikasi dibangun menggunakan metode Unified Process, dengan bahasa pemrograman Java NetBeansIDE 7.3.1, MySQL sebagai database dan Gammu sebagai software untuk membantu pembangunan aplikasi SMS Gateway. Hasil dari penelitian ini adalah sebuah sistem pemesanan tiket bus yang memberikan alternatif baru proses pemesanan tiket bus secara baik tanpa ada permasalahan jarak dan waktu. Selain itu masyarakat juga dapat mengetahui informasi jadwal bus, harga tiket dan juga informasi bila terjadi perubahan jadwal keberangkatan bus. Kata kunci— Bus, Tiket, SMS Gateway, Unified Process
PENERAPAN CUSTOMER RELATIONSHIP MANAGEMENT (CRM BERBASIS SMS GATEWAY PADA ONLINE SHOP TOKOFARAH
Directory of Open Access Journals (Sweden)
Arfiani Nur Khusna
2016-01-01
Full Text Available SMS applications has become a promising business opportunities in the consumer and industrial markets in the world. One part that can not be separated from the SMS business is the role of an SMS Gateway, a system used by service providers to send and receive SMS automatically. Online shop tokofarah an online web business venture engaged in the production and sales of baby clothes and children. The problems that exist in the online shop tokofarah is the absence of communication between the customer and tokofarah thus reduced customer loyalty, customers are unaware of the latest promos and discounts, so the application of CRM (Customer Relationship Management is very necessary to help communication. Alternative solutions in addition to implementing CRM also develop and implement SMS technology as a service via SMS Gateway online. Where customers can easily find information on the latest promos and discounts, customers can simply type a certain key word and send it to a specific number that has been provided, the store can also inform customers about the latest promos and products through SMS brodcast. In this study, using Gammu as tools liaison between the device with a computer modem. Making the program using the programming language PHP as an interface, a database maker MySQL tools. The results of the implementation of the concept of SMS Gateway technology is that it can provide convenience for online customers shop tokofarah in knowing the promo and the latest product information and can order via SMS.
Energy Technology Data Exchange (ETDEWEB)
Zhai, X.; Li, D.; Shao, Q.; Sun, Y. [Henan Polytechnic University, Jaozuo (China). Dept. of Resource and Material Engineering
2005-06-01
The coal seams of Guengcun Coal mine of Yima Coal Group Co. Ltd. are prone to spontaneous combustion. Fully mechanized longwall mining with sublevel caving is used as the mining method. Based on the characteristics of the gateways of the 1301 coal face and of the roof coal seams, the natural equilibrium arch theory was used to design the parameters of 11 mine-type metal supports. Then, in-situ supporting experiments were carried out. The results indicate that under the action of virgin rock stress, the width of broken rocks zone of surrounding rocks is 1.7-2.0 m in the return heading and 1.1-1.3 m in the outgoing headway and their surrounding rocks belong to the IV-type soft rock and the III-type common surrounding rock respectively. Therefore, under the movable abutment pressure, the gateway deformation is serious. At the same time, the accumulated water on gateway floor must be drained in time. These measures were taken in the 1302 and 1304 coal faces in Gengcun colliery, and satisfactory results have been obtained. 8 refs., 3 figs.
Working research codes into fluid dynamics education: a science gateway approach
Mason, Lachlan; Hetherington, James; O'Reilly, Martin; Yong, May; Jersakova, Radka; Grieve, Stuart; Perez-Suarez, David; Klapaukh, Roman; Craster, Richard V.; Matar, Omar K.
2017-11-01
Research codes are effective for illustrating complex concepts in educational fluid dynamics courses, compared to textbook examples, an interactive three-dimensional visualisation can bring a problem to life! Various barriers, however, prevent the adoption of research codes in teaching: codes are typically created for highly-specific `once-off' calculations and, as such, have no user interface and a steep learning curve. Moreover, a code may require access to high-performance computing resources that are not readily available in the classroom. This project allows academics to rapidly work research codes into their teaching via a minimalist `science gateway' framework. The gateway is a simple, yet flexible, web interface allowing students to construct and run simulations, as well as view and share their output. Behind the scenes, the common operations of job configuration, submission, monitoring and post-processing are customisable at the level of shell scripting. In this talk, we demonstrate the creation of an example teaching gateway connected to the Code BLUE fluid dynamics software. Student simulations can be run via a third-party cloud computing provider or a local high-performance cluster. EPSRC, UK, MEMPHIS program Grant (EP/K003976/1), RAEng Research Chair (OKM).
Analytic structure of solutions to multiconfiguration equations
Energy Technology Data Exchange (ETDEWEB)
Fournais, Soeren [Department of Mathematical Sciences, University of Aarhus, Ny Munkegade, Building 1530, DK-8000 Arhus C (Denmark); Hoffmann-Ostenhof, Maria [Fakultaet fuer Mathematik, Universitaet Wien, Nordbergstrasse 15, A-1090 Vienna (Austria); Hoffmann-Ostenhof, Thomas [Institut fuer Theoretische Chemie, Waehringerstrasse 17, Universitaet Wien, A-1090 Vienna (Austria); Soerensen, Thomas Oestergaard [Department of Mathematics, Imperial College London, Huxley Building, 180 Queen' s Gate, London SW7 2AZ (United Kingdom)], E-mail: fournais@imf.au.dk, E-mail: Maria.Hoffmann-Ostenhof@univie.ac.at, E-mail: thoffman@esi.ac.at, E-mail: t.sorensen@imperial.ac.uk
2009-08-07
We study the regularity at the positions of the (fixed) nuclei of solutions to (non-relativistic) multiconfiguration equations (including Hartree-Fock) of Coulomb systems. We prove the following: let {l_brace}{psi}{sub 1}, ..., {psi}{sub M}{r_brace} be any solution to the rank-M multiconfiguration equations for a molecule with L fixed nuclei at R{sub 1},...,R{sub L} element of R{sup 3}. Then, for any j in {l_brace}1, ..., M{r_brace}, k in {l_brace}1, ..., L{r_brace}, there exists a neighborhood U{sub j,k} subset or equal R{sup 3} of R{sub k}, and functions {psi}{sup (1)}{sub j,k}, {psi}{sup (2)}{sub j,k}, real analytic in U{sub j,k}, such that {phi}{sub j}(x)={phi}{sub j,k}{sup (1)}(x)+|x-R{sub k}|{phi}{sub j,k}{sup (2)}(x), x element of U{sub j,k}. A similar result holds for the corresponding electron density. The proof uses the Kustaanheimo-Stiefel transformation, as applied in [9] to the study of the eigenfunctions of the Schroedinger operator of atoms and molecules near two-particle coalescence points.
Energy Technology Data Exchange (ETDEWEB)
Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)
2001-02-01
An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)
International Nuclear Information System (INIS)
Lindner, J.
1992-09-01
In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)
International Nuclear Information System (INIS)
Gebremariam, B.; Bogner, S.K.; Duguet, T.
2011-01-01
The density matrix expansion (DME) of Negele and Vautherin is a convenient tool to map finite-range physics associated with vacuum two- and three-nucleon interactions into the form of a Skyrme-like energy density functional (EDF) with density-dependent couplings. In this work, we apply the improved formulation of the DME proposed recently in (arXiv:0910.4979) by Gebremariam et al. to the non-local Fock energy obtained from chiral effective field theory (EFT) two-nucleon (NN) interactions at next-to-next-to-leading-order (N 2 LO). The structure of the chiral interactions is such that each coupling in the DME Fock functional can be decomposed into a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the universal long-range pion exchanges. This motivates a new microscopically-guided Skyrme phenomenology where the density-dependent couplings associated with the underlying pion-exchange interactions are added to standard empirical Skyrme functionals, and the density-independent Skyrme parameters subsequently refit to data. A link to a downloadable Mathematica notebook containing the novel density-dependent couplings is provided.
Directory of Open Access Journals (Sweden)
Marco Dean
2011-11-01
Full Text Available
Nel presente paper si intende sostenere la necessità di un nuovo approccio alla pianificazione delle infrastrutture nazionali ed alla programmazione dei grandi assi multimodali, in modo da focalizzarsi maggiormente su quelle infrastrutture e quei territori che, in quanto posizionati lungo le principali direttrici di traffico europee, potrebbero caratterizzarsi, in tempi non “biblici”, come gateway europee in territorio italiano.
Si sostiene che diversi strumenti programmatori che si sono alternati nell’ultimo decennio in Italia non hanno saputo individuare quei pochi veri hub portuali ed interportuali in grado di garantire effettivamente l’accesso ai grandi network internazionali e generare benefici economici già nel breve-medio termine, preferendo adottare, invece, visioni proiettate su scenari futuri, largamente incerti o mutevoli. E’ il caso del Friuli Venezia Giulia, inquadrato nella Piattaforma Logistica del Nord-Est, dove strategie infrastrutturali, logistiche ed industriali incardinate su un ipotetico Corridoio V, anziché sull’esistente (ma non ancora riconosciuto nelle mappe europee corridoio Adriatico-Baltico, hanno finito per trascurare fondamentali infrastrutture esistenti (ferrovia Pontebbana, Interporto di Cervignano e zone industriali.
Il caso analizzato suggerisce l’ipotesi che il riaggancio del nostro paese all’intera rete europea dei trasporti e della logistica possa essere rappresentato, non tanto dal Corridoio V, quanto dagli assi che si sviluppano lungo la direttrice nord-sud (Corridoi 24, 1 ed Adriatico-Baltico e che connettono i potenziali gateway europei del Mediterraneo settentrionale (Alto Adriatico e Alto Tirreno alle aree più produttive d’Europa
The objective of this paper is to explore more realistic and sustainable territorial and logistics strategies (see Fabbro, Mesolella, 2010 in order to reconnect the Italian infrastructural system to
International Nuclear Information System (INIS)
Shore, B.W.
1981-01-01
The equations of motion are discussed which describe time dependent population flows in an N-level system, reviewing the relationship between incoherent (rate) equations, coherent (Schrodinger) equations, and more general partially coherent (Bloch) equations. Approximations are discussed which replace the elaborate Bloch equations by simpler rate equations whose coefficients incorporate long-time consequences of coherence
Perger, W. F.; Das, B. P.
1987-01-01
The parity-nonconserving electric-dipole-transition amplitudes for the 6s1/2-7s1/2 transition in cesium and the 6p1/2-7p1/2 transition in thallium have been calculated by the Dirac-Hartree-Fock method. The effects of using different Dirac-Hartree-Fock atomic core potentials are examined and the transition amplitudes for both the length and velocity gauges are given. It is found that the parity-nonconserving transition amplitudes exhibit a greater dependence on the starting potential for thallium than for cesium.
Relativistic n-body wave equations in scalar quantum field theory
International Nuclear Information System (INIS)
Emami-Razavi, Mohsen
2006-01-01
The variational method in a reformulated Hamiltonian formalism of Quantum Field Theory (QFT) is used to derive relativistic n-body wave equations for scalar particles (bosons) interacting via a massive or massless mediating scalar field (the scalar Yukawa model). Simple Fock-space variational trial states are used to derive relativistic n-body wave equations. The equations are shown to have the Schroedinger non-relativistic limits, with Coulombic interparticle potentials in the case of a massless mediating field and Yukawa interparticle potentials in the case of a massive mediating field. Some examples of approximate ground state solutions of the n-body relativistic equations are obtained for various strengths of coupling, for both massive and massless mediating fields
SET: Session Layer-Assisted Efficient TCP Management Architecture for 6LoWPAN with Multiple Gateways
Directory of Open Access Journals (Sweden)
Akbar AliHammad
2010-01-01
Full Text Available 6LoWPAN (IPv6 based Low-Power Personal Area Network is a protocol specification that facilitates communication of IPv6 packets on top of IEEE 802.15.4 so that Internet and wireless sensor networks can be inter-connected. This interconnection is especially required in commercial and enterprise applications of sensor networks where reliable and timely data transfers such as multiple code updates are needed from Internet nodes to sensor nodes. For this type of inbound traffic which is mostly bulk, TCP as transport layer protocol is essential, resulting in end-to-end TCP session through a default gateway. In this scenario, a single gateway tends to become the bottleneck because of non-uniform connectivity to all the sensor nodes besides being vulnerable to buffer overflow. We propose SET; a management architecture for multiple split-TCP sessions across a number of serving gateways. SET implements striping and multiple TCP session management through a shim at session layer. Through analytical modeling and ns2 simulations, we show that our proposed architecture optimizes communication for ingress bulk data transfer while providing associated load balancing services. We conclude that multiple split-TCP sessions managed in parallel across a number of gateways result in reduced latency for bulk data transfer and provide robustness against gateway failures.
Experimental evaluation of BZ-GW (BACnet-ZigBee smart grid gateway) for demand response in buildings
International Nuclear Information System (INIS)
Hong, Seung Ho; Kim, Se Hwan; Kim, Gi Myung; Kim, Hyung Lae
2014-01-01
The SG (smart grid) is a modernized and a future-oriented electric grid that deals with the whole energy chain, from generation to consumer. Among the SG applications, DR (demand response) is an important control mechanism to manage the electricity consumption of the customer in response to supply conditions. In buildings, DR is managed through installed communication networks which support DR applications. BACnet is an international standard communication protocol for building automation and control systems. BACnet uses ZigBee as a wireless communication protocol. Both BACnet and ZigBee have their own DR applications. In this study, we developed a BACnet-ZigBee gateway that maps the DR application of BACnet to that of ZigBee and vice versa. In addition, we developed an experimental facility to demonstrate how the BACnet-ZigBee gateway can be implemented for DR applications in buildings. We also measured the communication delay to verify that the BZ-GW (BACnet-ZigBee smart grid gateway) developed here satisfies the requirements of real-time DR service in buildings. - Highlights: • Developed a gateway that maps the DR application of BACnet to that of ZigBee. • Verified satisfaction for real-time requirement using experimental facility. • The gateway and other device will play a infrastructure role in buildings. • The implementation method could become a reference model for future similar
Directory of Open Access Journals (Sweden)
Nagels Durand Astrid
2012-09-01
Full Text Available Abstract Background Recombinatorial cloning using the GatewayTM technology has been the method of choice for high-throughput omics projects, resulting in the availability of entire ORFeomes in GatewayTM compatible vectors. The MultiSite GatewayTM system allows combining multiple genetic fragments such as promoter, ORF and epitope tag in one single reaction. To date, this technology has not been accessible in the yeast Saccharomyces cerevisiae, one of the most widely used experimental systems in molecular biology, due to the lack of appropriate destination vectors. Results Here, we present a set of three-fragment MultiSite GatewayTM destination vectors that have been developed for gene expression in S. cerevisiae and that allow the assembly of any promoter, open reading frame, epitope tag arrangement in combination with any of four auxotrophic markers and three distinct replication mechanisms. As an example of its applicability, we used yeast three-hybrid to provide evidence for the assembly of a ternary complex of plant proteins involved in jasmonate signalling and consisting of the JAZ, NINJA and TOPLESS proteins. Conclusion Our vectors make MultiSite GatewayTM cloning accessible in S. cerevisiae and implement a fast and versatile cloning method for the high-throughput functional analysis of (heterologous proteins in one of the most widely used model organisms for molecular biology research.
Castaneda, M.
2012-12-01
GateWay Community College Water Resources Technologies (WRT) Program offers Certificate of Completions and Associate Degrees on Hydrologic Studies, Water Treatment and Wastewater Treatment. The program has been in existence since 1998 and has gone through several updates to meet the demand for professionals in those areas. The program includes theoretical and practical hands-on training in the monitoring of water quality and quantity as well as in water and industrial wastewater treatment. The WRT program offers online, face-to-face, and hybrid courses to address different student's needs for training. The program only Full-time faculty is supported by 15 adjunct- faculty professionals. Adjunct faculty is usually hired from a wide variety of professional people already working in the industry that have shown interest on teaching. Adjunct faculty also provide free tutoring to the WRT students when they are not teaching courses. The college Learning Center provides funding to support these tutoring activities. The program has an active Advisory Committee that provides guidance and recommends program changes to meet their training needs. This Advisory Committee is made of professionals from different federal, state, county agencies, and municipalities, private industry and consulting companies in the area. The Advisory Committee meets every year to provide feedback to GateWay on curriculum changes and commit to potential internship opportunities for the WRT students. Those internships (or voluntary work) are paid directly by the municipalities or agencies or can be paid by the GateWay WRT program. These internship jobs provides with an opportunity to actively promote the WRT program throughout the valley. The GateWay WRT program considers the Advisory Committee an essential component for the program success: the committee supports the program in recommending and acquiring the latest field equipment needed for the hands-on training. One of the main WRT program
Flooding and subsidence in the Thames Gateway: impact on insurance loss potential
Royse, Katherine; Horn, Diane; Eldridge, Jillian; Barker, Karen
2010-05-01
In the UK, household buildings insurance generally covers loss and damage to the insured property from a range of natural and human perils, including windstorm, flood, subsidence, theft, accidental fire and winter freeze. Consequently, insurers require a reasoned view on the likely scale of losses that they may face to assist in strategic planning, reinsurance structuring, regulatory returns and general risk management. The UK summer 2007 flood events not only provided a clear indication of the scale of potential losses that the industry could face from an individual event, with £3 billion in claims, but also identified a need for insurers and reinsurers to better understand how events may correlate in time and space, and how to most effectively use the computational models of extreme events that are commonly applied to reflect these correlations. In addition to the potential for temporal clustering of events such as windstorms and floods, there is a possibility that seemingly uncorrelated natural perils, such as floods and subsidence, may impact an insurer's portfolio. Where aggregations of large numbers of new properties are planned, such as in the Thames Gateway, consideration of the potential future risk of aggregate losses due to the combination of perils such as subsidence and flood is increasingly important within the insurance company's strategic risk management process. Whilst perils such as subsidence and flooding are generally considered independent within risk modelling, the potential for one event to influence the magnitude and likelihood of the other should be taken into account when determining risk level. In addition, the impact of correlated, but distinctive, loss causing events on particular property types may be significant, particularly if a specific property is designed to protect against one peril but is potentially susceptible to another. We suggest that flood events can lead to increased subsidence risk due to the weight of additional water
The VERCE Science Gateway: Enabling User Friendly HPC Seismic Wave Simulations.
Casarotti, E.; Spinuso, A.; Matser, J.; Leong, S. H.; Magnoni, F.; Krause, A.; Garcia, C. R.; Muraleedharan, V.; Krischer, L.; Anthes, C.
2014-12-01
The EU-funded project VERCE (Virtual Earthquake and seismology Research Community in Europe) aims to deploy technologies which satisfy the HPC and data-intensive requirements of modern seismology.As a result of VERCE official collaboration with the EU project SCI-BUS, access to computational resources, like local clusters and international infrastructures (EGI and PRACE), is made homogeneous and integrated within a dedicated science gateway based on the gUSE framework. In this presentation we give a detailed overview on the progress achieved with the developments of the VERCE Science Gateway, according to a use-case driven implementation strategy. More specifically, we show how the computational technologies and data services have been integrated within a tool for Seismic Forward Modelling, whose objective is to offer the possibility to performsimulations of seismic waves as a service to the seismological community.We will introduce the interactive components of the OGC map based web interface and how it supports the user with setting up the simulation. We will go through the selection of input data, which are either fetched from federated seismological web services, adopting community standards, or provided by the users themselves by accessing their own document data store. The HPC scientific codes can be selected from a number of waveform simulators, currently available to the seismological community as batch tools or with limited configuration capabilities in their interactive online versions.The results will be staged out via a secure GridFTP transfer to a VERCE data layer managed by iRODS. The provenance information of the simulation will be automatically cataloged by the data layer via NoSQL techonologies.Finally, we will show the example of how the visualisation output of the gateway could be enhanced by the connection with immersive projection technology at the Virtual Reality and Visualisation Centre of Leibniz Supercomputing Centre (LRZ).
Gateways and Water Mass Mixing in the Late Cretaceous North Atlantic
Asgharian Rostami, M.; Martin, E. E.; MacLeod, K. G.; Poulsen, C. J.; Vande Guchte, A.; Haynes, S.
2017-12-01
Regions of intermediate/deep water formation and water-mass mixing in the North Atlantic are poorly defined for the Late Cretaceous, a time of gateway evolution and cooler conditions following the Mid Cretaceous greenhouse. Improved proxy data combined with modeling efforts are required to effectively evaluate the relationship between CO2, paleogeography, and circulation during this cooler interval. We analyzed and compiled latest Cretaceous (79 - 66 Ma) ɛNd and δ13C records from seven bathyal (paleodepths 0.2 - 2 km) and eight abyssal (paleodepths > 2 km) sites in the North Atlantic. Data suggest local downwelling of Northern Component Water (NCW; ɛNd -9.5 and δ13C 1.7 ‰) is the primary source of intermediate/deep water masses in the basin. As this water flows southward and ages, δ13C values decrease and ɛNd values increase; however, additional chemical changes at several sites require mixing with contributions from several additional water masses. Lower ɛNd ( -10) and higher δ13C ( 1.9 ‰) values in the deep NW part of the basin indicate proximal contributions from a region draining old continental crust, potentially representing deep convection following opening of the Labrador Sea. In the deep NE Iberian Basin, higher ɛNd ( -7) and lower δ13C ( 0.8 ‰) during the Campanian suggest mixing with a Tethyan source (ɛNd -7 and δ13C 0.1 ‰) whose importance decreased with restriction of that gateway in the Maastrichtian. Data from bathyal sites suggest additional mixing. In the SE Cape Verde region, observed ɛNd variations from -10 in the Campanian to -13 and -12 in the early and late Maastrichtian, respectively, may record variations in output rates of Tethyan and/or NCW sources and Demerara Bottom Water (ɛNd -16), a proposed warm saline intermediate water mass formed in shallow, equatorial seas. Pacific inflow through the Caribbean gateway impacts intermediate sites at Blake Nose (ɛNd values -8), particularly the shallowest site during the late
GATEWAY Report Brief: Evaluating Tunable LED Lighting in the Swedish Medical Behavioral Health Unit
Energy Technology Data Exchange (ETDEWEB)
None, None
2017-08-23
Summary of a GATEWAY report evaluation of a tunable LED lighting system installed in the new Swedish Medical Behavioral Health Unit in Seattle that incorporates color-tunable luminaires in common areas, and uses advanced controls for dimming and color tuning, with the goal of providing a better environment for staff and patients. The report reviews the design of the tunable lighting system, summarizes two sets of measurements, and discusses the circadian, energy, and commissioning implications as well as lessons learned from the project.
Partial Differential Equations
1988-01-01
The volume contains a selection of papers presented at the 7th Symposium on differential geometry and differential equations (DD7) held at the Nankai Institute of Mathematics, Tianjin, China, in 1986. Most of the contributions are original research papers on topics including elliptic equations, hyperbolic equations, evolution equations, non-linear equations from differential geometry and mechanics, micro-local analysis.
Energy Technology Data Exchange (ETDEWEB)
Shan, Hongzhan; Austin, Brian M.; De Jong, Wibe A.; Oliker, Leonid; Wright, Nicholas J.; Apra, Edoardo
2014-10-01
Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.
International Nuclear Information System (INIS)
Lorenzana, J.; Grynberg, M.D.; Yu, L.; Yonemitsu, K.; Bishop, A.R.
1992-11-01
The ground state energy, and static and dynamic correlation functions are investigated in the inhomogeneous Hartree-Fock (HF) plus random phase approximation (RPA) approach applied to a one-dimensional spinless fermion model showing self-trapped doping states at the mean field level. Results are compared with homogeneous HF and exact diagonalization. RPA fluctuations added to the generally inhomogeneous HF ground state allows the computation of dynamical correlation functions that compare well with exact diagonalization results. The RPA correction to the ground state energy agrees well with the exact results at strong and weak coupling limits. We also compare it with a related quasi-boson approach. The instability towards self-trapped behaviour is signaled by a RPA mode with frequency approaching zero. (author). 21 refs, 10 figs
International Nuclear Information System (INIS)
Zilitis, V.A.
1989-01-01
Oscillator forces, f, of 4s-4p, 4p-5s, 3d-4p and 3d-4f transitions for 13 terms of the potassium isoelectric line (from K to U 73+ ) are calculated by the Dirac-Fock method. Nonmonotonous change in values f along the isoelectric line is detected in some cases. Radiation life times of levels 4p 1/2 , 4p 3/2 and 5s 1/2 are also calculated. Similar values, which can be approximated by formula τ≅ 5x10 -8 Z ef -3 .3 , where Z ef - the effective charge, are obtained for life times of these levels. Values obtained for f and τ are compared with data of other authors
International Nuclear Information System (INIS)
West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; Ruedenberg, Klaus
2013-01-01
Through a basis-set-independent web of localizing orbital-transformations, the electronic wave function of a molecule is expressed in terms of a set of orbitals that reveal the atomic structure and the bonding pattern of a molecule. The analysis is based on resolving the valence orbital space in terms of an internal space, which has minimal basis set dimensions, and an external space. In the internal space, oriented quasi-atomic orbitals and split-localized molecular orbitals are determined by new, fast localization methods. The density matrix between the oriented quasi-atomic orbitals as well as the locations of the split-localized orbitals exhibit atomic populations and inter-atomic bonding patterns. A correlation-adapted quasi-atomic basis is determined in the external orbital space. The general formulations are specified in detail for Hartree-Fock wave functions. Applications to specific molecules exemplify the general scheme
First terms of the Fock expansion for the S-states de HeI and its isoelectronic sequence
International Nuclear Information System (INIS)
Pluvinage, P.
1982-01-01
Suspected by Bartlett as early as 1937, formally built by Fock in 1954, the only expansion able to represent rigorously near the nucleus the wave function of the two electron atomic systems in a ns n's 1 S state is somewhat generalized to be applicable to any S state, and its first two terms are determined. Then, an extension of Ermolaev's results concerning the ns n's 1 S and ns n's 3 S states is realized. The hyperspherical coordinate (r 1 2 + r 2 2 )sup(1/2) being denoted by R, the R 2 term for the first ones, the R 4 , R 4 1n R, R 5 1n R for the second are given explicitly. The computations are performed with two different sets of coordinates in order to make the results easier to handle in theoretical and practical applications. The expressions are made a little more compact by partial summations [fr
Sert, Y.; Ucun, F.
2013-08-01
In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.
International Nuclear Information System (INIS)
Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.
1997-01-01
Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society
Energy Technology Data Exchange (ETDEWEB)
Garza, Alejandro J.; Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2014-06-28
Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.
International Nuclear Information System (INIS)
Smeyers, Y.G.; Delgado-Barrio, G.
1976-01-01
The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized
Energy Technology Data Exchange (ETDEWEB)
Lata, K. Ramani [State University of New York at Albany, Department of Physics (United States); Sahoo, N. [University of Texas M.D. Anderson Cancer Center, Department of Radiation Physics (United States); Dubey, Archana [University of Central Florida, Department of Physics (United States); Scheicher, R. H. [Uppsala University, Condensed Matter Theory Group, Department of Physics and Materials Science (Sweden); Badu, S. R.; Pink, R. H.; Mahato, Dip N. [State University of New York at Albany, Department of Physics (United States); Schulte, A. F.; Saha, H. P. [University of Central Florida, Department of Physics (United States); Maharjan, N. B. [State University of New York at Albany, Department of Physics (United States); Chow, Lee [University of Central Florida, Department of Physics (United States); Das, T. P., E-mail: tpd56@albany.edu [State University of New York at Albany, Department of Physics (United States)
2008-01-15
The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the {sup 57m}Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Moessbauer spectroscopy measurements. The {sup 57m}Fe nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Moessbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the {sup 57m}Fe nucleus, is suggested to allow quantitative comparison with our results in the future.
Equating error in observed-score equating
van der Linden, Willem J.
2006-01-01
Traditionally, error in equating observed scores on two versions of a test is defined as the difference between the transformations that equate the quantiles of their distributions in the sample and population of test takers. But it is argued that if the goal of equating is to adjust the scores of
International Nuclear Information System (INIS)
Palev, T.D.; Stoilova, N.I.; Jeugt, J. van der
1999-12-01
Fock space representations of the Lie superalgebra sl(n + 1 vertical bar m) and of its quantum analogue U q [sl(n + 1 vertical bar m)] are written down. The results are based on a description of these superalgebras via creation and annihilation operators. The properties of the underlying statistics are briefly discussed. (author)
Neutrino propagation in neutron matter and the nuclear equation of state
Margueron, J; Nguyen Van Giai; Jiang, W
2001-01-01
We study the propagation of neutrinos inside dense matter under the conditions prevailing in a proto-neutron star. Equations of state obtained with different nuclear effective interactions (Skyrme type and Gogny type) are first discussed. It is found that for many interactions, spin and/or isospin instabilities occur at densities larger than the saturation density of nuclear matter. From this study we select two representative interactions, SLy230b and D1P. We calculate the response functions in pure neutron matter where nuclear correlations are described at the Hartree-Fock plus RPA level. These response functions allow us to evaluate neutrino mean free paths corresponding to neutral current processes.