The author calculated the wavefunctions and the energy-spectra of c bar c and b bar b bound systems using the Hamiltonian proposed by Gupta, Radford and Repko (GRR). He writes the GRR Hamiltonian as H = H_o + H', where H_o includes the kinetic energy terms and the most dominant terms in the Hamiltonian. H' includes among other things the spin-spin, spin-orbit and the tensor terms in the Hamiltonian. The eigenvalue problem of H_o is solved by the variational method which makes use of a trial wave-function with eleven parameters. H' is then treated in the first order perturbation theory. The energy-spectra agree very well with experimental data. He also calculated the E1 and the M1 decay rates of these quarkonia. With relativistic corrections, the E1 transitions agree better with experiment. The dominant relativistic correction comes from the relativistic modification of the ...
It is shown that a sufficient condition for a model describing the motion of a particle on a coset space to possess a Fundamental Poisson bracket Relation, and consequently charges in involution, is that it must be a symmetric space. The conditions, a Hamiltonian, or any functions of the canonical variables, has to satisfy in order to commute with these charges, are studied. It is show that, for the case of the noncompact symmetric spaces, these conditions lead to an algebraic structure which lays an important role in the construction of conserved quantities.
A microscopic description of an open system is generally expressed by the Hamiltonian of the form: H{sub tot} = H{sub sys} + H{sub environ} + H{sub sys-environ}. We developed a microscopic theory of entropy and derived a general formula, so-called 'entropy-Hamiltonian relation' (EHR), that connects the entropy of the system to the interaction Hamiltonian represented by H{sub sys-environ} for a nonequilibrium open quantum system. To derive the EHR formula, we mapped the open quantum system to the representation space of the Liouville-space formulation or thermo field dynamics (TFD), and thus worked on the representation space L := H x H-tilde, where H denotes the ordinary Hilbert space while H-tilde the tilde Hilbert space conjugates to H. We show that the natural transformation (mapping) of nonequilibrium open quantum systems is accomplished within the theoretical structure of TFD. By using the obtained ...
A path integral evaluation of the Green's function for the hydrogen atom initiated by Duru and Kleinert is studied by recognizing it as a special case of the general treatment of the separable Hamiltonian of Liouville type. The basic dynamical principle involved is identified as Jacobi's principle of least action for given energy which is reparametrization invariant, and thus the appearance of a gauge freedom is naturally understood. The separation of variables in the operator formalism corresponds to a choice of gauge in the path integral, and the Green's function is shown to be gauge independent if the operator ordering is properly taken into account. Unlike the conventional Feynman path integral, which deals with a space-time picture of particle motion, the path integral on the basis of Jacobi's principle sums over orbits in space. We illustrate these properties by evaluating an exact path integral of the Green's ...
The systems for which the algebra of gauge transformations in the lagrangian formalism is closed, are considered. The hamiltonian BRST charge and the BRST-invariant hamiltonian are found explicitly. Their expansions in powers of the ghost variables contain, in general, an infinite number of terms. (orig.).
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. Uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn-Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach the chemical accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn-Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn-Sham orbitals ...
Predictions for E2, M1, and M4 transition rates and moments, together with examples of transition-charge densities, are presented for states of N = 50 nuclei. These predictions are based on one-body spectroscopic amplitudes obtained from the wave functions of a new N = 50 shell-model calculation which incorporates the 0f/sub 5/2/, 1p/sub 3/2/, 1p/sub 1/2/, and 0g/sub 9/2/ single-particle orbits and an empirically determined effective Hamiltonian for this space. The predictions are compared with experimental data, first in order to evaluate how well the model space, as applied by this Hamiltonian, accounts for observations, and then to assess the importance of configurations excluded from the model space and to determine the values of the operator renormalizations (effective charges and effective g factors) which optimally map the theoretical results onto the corresponding experimental values.
We consider a Josephson junction system installed with a finite length inhomogeneity, either of microresistor or of microresonator type. The system can be modelled by a sine-Gordon equation with a piecewise-constant function to represent the varying Josephson tunneling critical current. The existence of pinned fluxons depends on the length of the inhomogeneity, the variation in the Josephson tunneling critical current and the applied bias current. We establish that a system may either not be able to sustain a pinned fluxon, or - for instance by varying the length of the inhomogeneity - may exhibit various different types of pinned fluxons. Our stability analysis shows that changes of stability can only occur at critical points of the length of the inhomogeneity as a function of the (Hamiltonian) energy density inside the inhomogeneity - a relation we determine explicitly. In combination with continuation arguments and ...
A generalized relativistic harmonic oscillator for spin 1/2 particles is studied. The Dirac Hamiltonian contains a scalar, $S$, and a vector, $V$, quadratic potentials in the radial coordinate, as well as a tensor potential, $U$, linear in $r$. Setting either or both combinations $\\Sigma=S+V$ and $% \\Delta=V-S$ to zero, analytical solutions for bound states of the corresponding Dirac equations are found. The eigenenergies and wave functions are presented and particular cases are discussed, devoting a special attention to the non-relativistic limit and the case $\\Sigma=0$, for which pseudospin symmetry is exact. We also show that the case $U=\\Delta=0$ is the most natural generalization of the non-relativistic harmonic oscillator. The radial node structure of the Dirac spinor is studied for several combinations of harmonic oscillator potentials, and that study allows us to explain why nuclear intruder levels cannot be described in the ...
The band crossing in "1"3"2Ba has been investigated by using the interacting boson model. A broken neutron pair has been coupled to a collective boson core. The boson-fermion interaction hamiltonian contains terms which can transform a boson into a pair of quasiparticles and vice versa. The parameters were partly determined by fitting the collective states of "1"3"2","1"3"4Ba and the yrast states of "1"3"1Ba. The energy backbending has been satisfactorily reproduced. Good agreement of the electromagnetic moments has been reached. The structure of the wave functions has been discussed. (author)
The Hamiltonian Mean Field model describes a system of N fully-coupled particles showing a second-order phase transition as a function of the energy. The dynamics of the model presents interesting features in a small energy region below the critical point. In particular, when the particles are prepared in a ``water bag'' initial state, the relaxation to equilibrium is very slow. In the transient time the system lives in a dynamical quasi-stationary state and exhibits anomalous (enhanced) diffusion and L\\'evy walks. In this paper we study temperature and velocity distribution of the quasi-stationary state and we show that the lifetime of such a state increases with N. In particular when the $N\\to \\infty$ limit is taken before the $t \\to \\infty$ limit, the results obtained are different from the expected canonical predictions. This scenario seems to confirm a recent conjecture proposed by C.Tsallis.
The energy levels, wavelengths, oscillator strengths, Auger rates and level-to-level dielectronic recombination rate coefficients describing dielectronic recombination into excited levels of Ne-like titanium from F-like low-lying states are calculated. Our calculations are based on Dr. R.D. Cowan's semi-relativistic mass-velocity and Darwin corrections are included in the Hamiltonian, and the distorted-wave model is used for the calculation of free electron wavefunctions. In order to set the recombination rate coefficients on a level by level basis, in a manner compatible with detailed level population kinetics modelling of highly-stripped ions in plasma, the dielectronic recombination rate coefficients as a function of free electron temperatures are given in an analytical form, which is not only very convenient in practice, but also hopefully accurate compared with the exactly calculated numerical results. (orig.).
The decays of charmed mesons into two body nonleptonic final states are investigated. Weak interaction amplitudes of interest in these decays are extracted from lattice four-point correlation functions using a effective weak Hamiltonian including effects to order G{sub f} in the weak interactions yet containing effects to all orders in the strong interactions. The lattice calculation allows a quantitative examination of non-spectator processes in charm decays helping to elucidate the role of effects such as color coherence, final state interactions and the importance of the so called weak annihilation process. For D {yields} K{pi}, we find that the non-spectator weak annihilation diagram is not small, and we interpret this as evidence for large final state interactions. Moreover, there is indications of a resonance in the isospin {1/2} channel to which the weak annihilation process contributes exclusively. Findings from the lattice calculation ...
The quantum behavior of the vacuum Bianchi type-IX universe with the cosmological constant is investigated in terms of the Ashtekar variables. An exact solution to the quantum Hamiltonian constraint in the holomorphic representation is given. This solution reduces to the Hartle-Hawking wave function in the spatially isotropic sector and extends in the triad representation to the classically forbidden region where the determinant of the spatial metric becomes negative. The analysis of the quantum Robertson-Walker universe indicates that if the superspace is extended to such a classically forbidden region, the holomorphic representation picks up some restricted class of solutions in general. This observation leads to a new ansatz on the boundary condition of the Universe. In particular, the behavior of the Lorentzian and Euclidean WKB orbits corresponding to the solution suggests a new picture on the semiclassical behavior of the quantum ...
The quantum behavior of the vacuum Bianchi type-IX universe with the cosmological constant is investigated in terms of the Ashtekar variables. An exact solution to the quantum Hamiltonian constraint in the holomorphic representation is given. This solution reduces to the Hartle-Hawking wave function in the spatially isotropic sector and extends in the triad representation to the classically forbidden region where the determinant of the spatial metric becomes negative. The analysis of the quantum Robertson-Walker universe indicates that if the superspace is extended to such a classically forbidden region, the holomorphic representation picks up some restricted class of solutions in general. This observation leads to a new ansatz on the boundary condition of the Universe. In particular, the behavior of the Lorentzian and Euclidean WKB orbits corresponding to the solution suggests a new picture on the semiclassical behavior of the quantum ...
We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation ...
The authors derive in full details the Hamiltonian formulation of the N = 1D = 10 supergravity coupled to super Yang-Mills theory. In particular, they present the explicit form of the first class constraints and compute the constraints gauge algebra.
Hamiltonian light-front dynamics of quantum fields may provide a useful approach to systematic nonperturbative approximations to quantum field theories. The authors investigate inequivalent Hilbert-space representations of the light-front field algebra in which the stability group of the light front is implemented by unitary transformations. The Hilbert space representation of states is generated by the operator algebra from the vacuum state. There is a large class of vacuum states besides the Fock vacuum which meets all the invariance requirements. The light-front Hamiltonian must annihilate the vacuum and have a positive spectrum. Relations are exhibited of the Hamiltonian to the nontrivial vacuum structure. 30 refs.
This work provides explicit characterizations and formulae for the minimal polynomials of a wide variety of structured $4\\times 4$ matrices. These include symmetric, Hamiltonian and orthogonal matrices. Applications such as the complete determination of the Jordan structure of skew-Hamiltonian matrices and the computation of the Cayley transform are given. Some new classes of matrices are uncovered, whose behaviour insofar as minimal polynomials are concerned, is remarkably similar to those of skew-Hamiltonian and Hamiltonian matrices. The main technique is the invocation of the associative algebra isomorphism between the tensor product of the quaternions with themselves and the algebra of real $4\\times 4$ matrices.
We propose the Particle Swarm Optimization (PSO) as an alternative method for locating periodic orbits in a three--dimensional (3D) model of barred galaxies. We develop an appropriate scheme that transforms the problem of finding periodic orbits into the problem of detecting global minimizers of a function, which is defined on the Poincar\\'{e} Surface of Section (PSS) of the Hamiltonian system. By combining the PSO method with deflection techniques, we succeeded in tracing systematically several periodic orbits of the system. The method succeeded in tracing the initial conditions of periodic orbits in cases where Newton iterative techniques had difficulties. In particular, we found families of 2D and 3D periodic orbits associated with the inner 8:1 to 12:1 resonances, between the radial 4:1 and corotation resonances of our 3D Ferrers bar model. The main advantages of the proposed algorithm is its simplicity, its ability to work using ...
In Graph Theory a number of results were devoted to studying the computational complexity of the number modulo 2 of a graph's edge set decompositions of various kinds, first of all including its Hamiltonian decompositions, as well as the number modulo 2 of, say, Hamiltonian cycles/paths etc. While the problems of finding a Hamiltonian decomposition and Hamiltonian cycle are NP-complete, counting these objects modulo 2 in polynomial time is yet possible for certain types of regular undirected graphs. Some of the most known examples are the theorems about the existence of an even number of Hamiltonian decompositions in a 4-regular graph and an even number of such decompositions where two given edges e and g belong to different cycles (Thomason, 1978), as well as an even number of Hamiltonian cycles passing through any given edge in a regular odd-degreed graph ...
We calculated the energies of asymmetric nuclear matter at zero and finite temperatures with the cluster variational method. At zero temperature, the expectation value of the two-body Hamiltonian composed of the kinetic energies and the AV18 two-body forces is calculated with the Jastrow wave function in the two-body cluster approximation. The obtained two-body energy is in good agreement with the result with the Fermi Hypernetted Chain (FHNC) calculation by Akmal et al. The energy caused by the UIX three-body forces is treated somewhat phenomenologically so that the total energy reproduces the empirical saturation point. Furthermore, the parameters included in the three-body energy are readjusted so that the Thomas-Fermi (TF) calculations with use of the obtained energy of nuclear matter reproduce the gross feature of the experimental data on atomic nuclei. The nuclear species in the neutron star crust obtained by the TF calculation are ...
In this thesis, a new ab-initio method for molecular dynamics within the framework of density functional theory was developed and implemented. It is strongly related to the projector-augmented-wave method (PAW) by P. Bloechl, but also includes elements of a pseudocharge method proposed by M. Weinert for the full-potential linearized augmented plane wave method (FLAPW). Like the FLAPW-method, the PAW-method is an all-electron method. In the later case, the hamiltonian takes quite a simple form similar to the one obtained when using normconserving Kleinman-Bylander-type pseudopotentials or ultrasoft Vanderbilt pseudopotentials. The PAW-method allows for an efficient calculation of systems containing virtually any element of the periodic table, including those which require high numerical effort when treated using normconserving pseudopotentials (e.g. 2p-elements like oxygen or 3d-transitional metals like copper). In addition, a higher accuracy ...
A semirelativistic two-component extended linear augmented plane-wave k#centre dot#p method is described. In order to ensure a high accuracy of the k#centre dot#p method, it is necessary to include into the radial-basis set, which is used for the augmentation of the plane waves, functions that are neither solutions of the Schrodinger equation nor their energy derivatives. The usual scalar relativistic procedure, which is nonlinear in energy, is not applicable to such basis sets. As an alternative, we suggest an approximation to the Foldy-Wouthuysen Hamiltonian that produces an explicitly Hermitean matrix in the augmented plane wave representation. The technique is applied to the calculation of the full dielectric matrix and optical properties of palladium and platinum metals over the photon energy region up to 100 eV. Special attention is paid to the far ultraviolet absorption by the excitations of semicore Pd 4p and Pt 5p and 4f states. A ...
We summarize results of recent studies of heavy quarkonia correlators and spectral functions at finite temperatures from lattice QCD and systematic T-matrix studies using QCD motivated finite-temperature potentials. We argue that heavy quarkonia dissociation shall occur in the temperature range $1.2 \\le T_d/T_c \\le 1.5$ by the interplay of both screening and absorption in the strongly correlated plasma medium. We discuss these effects on the quantum mechanical evolution of quarkonia states within a time-dependent harmonic oscillator model with complex oscillator strength and compare the results with data for $R_{\\rm AA}/R_{\\rm AA}^{\\rm CNM}$ from RHIC and SPS experiments. We speculate whether the suppression pattern of the rather precise NA60 data from In-In collisions may be related to the recently discovered X(3872) state. Theoretical support for this hypothesis comes from the cluster expansion of the plasma Hamiltonian for heavy ...
We present a description of the ground state and low-lying excited states of two holes in the 4x4 cluster t-J model in terms of a simple model for the motion of a single bipolaron. The existence of short-range antiferromagnetic correlations has been assumed. According to the suggested scenario, the formation of the bipolaron is mediated by the reduction of the magnetic energy in the case of two holes occupying nearest neighbor sites. The relevant part of the Hilbert space consists of wave functions corresponding to holes oscillating around pairs of nearest neighbor sites and trapped in a potential well due to strings of spin defects. Virtual processes which connect these states involve both the kinetic term and the transverse part of the Heisenberg Hamiltonian. Many properties of energy level schemes obtained by numerical diagonalizations such as the sequence of the lowest states for each irreducible representation of the k vector point groups ...
We present a description of the ground state and low-lying excited states of two holes in the 4x4 cluster t-J model in terms of a simple model for the motion of a single bipolaron. The existence of short-range antiferromagnetic correlations has been assumed. According to the suggested scenario, the formation of the bipolaron is mediated by the reduction of the magnetic energy in the case of two holes occupying nearest neighbor sites. The relevant part of the Hilbert space consists of wave functions corresponding to holes oscillating around pairs of nearest neighbor sites and trapped in a potential well due to strings of spin defects. Virtual processes which connect these states involve both the kinetic term and the transverse part of the Heisenberg Hamiltonian. Many properties of energy level schemes obtained by numerical diagonalizations such as the sequence of the lowest states for each irreducible representation of the k vector point groups ...
The linearized-augmented-plane-wave (LAPW) method for thin films is generalized by removing the remaining shape approximation to the potential inside the atomic spheres. A new technique for solving Poisson's equation for a general charge density and potential is described and implemented in the film LAPW method. In the resulting full-potential LAPW method (FLAPW), all contributions to the potential are completely taken into account in the Hamiltonian matrix elements. The accuracy of the method: already well known for clean metal surfaces: is demonstrated for the case of a nearly free (noninteracting) O_2 molecule which is a severe test case of the method because of its large anisotropic charge distribution. Detailed comparisons show that the accuracy of the FLAPW results for O_2 exceeds that of existing state-of-the-art local-density linear-combination-of-atomic-orbitals (LCAO)-type calculations, and that taking the full potential LAPW results as a reference, the ...
The Rabi Hamiltonian, describing the coupling of a two-level system to a single quantized boson mode, is studied in the Bargmann-Fock representation. The corresponding system of differential equations is transformed into a canonical form in which all regular singularities between zero and infinity have been removed. The canonical or Birkhoff-transformed equations give rise to a two-dimensional eigenvalue problem, involving the energy and a transformational parameter which affects the coupling strength. The known isolated exact solutions of the Rabi Hamiltonian are found to correspond to the uncoupled form of the canonical system.
A review is made of some recent developments in the application of the Bohr Hamiltonian to transitional nulcei. The primary concern is to understand the advantages and limitations inherent to the basic model and its many variants. (author).
A numerically feasible method, based on the use of deformed phonons, is developed for the diagonalization of the collective quadrupole Hamiltonian for a system with an odd particle coupled to an anharmonic even core. Examples: the transition from prolate to oblate via #gamma#-unstable shapes and furthermore the hsub(9/2) spectra of the nuclei "1"8"7Ir and "1"9"7Tl. (Auth.).
Constraining the SL(3) WZW-model we construct a reduced theory which is invariant with respect to the new chiral algebra W_3"2. This symmetry is generated by the stress-energy tensor, two bosonic currents with spins 3/2 and the U(1) current. We conjecture a Kac formula that describes the highly reducible representation for this algebra. We also discuss the quantum Hamiltonian reduction for the general type of constraints that leads to the new extended conformal algebras. (orig.).
We present a method for obtaining the quasi-exact solutions of the Rabi Hamiltonian in the framework of the asymptotic iteration method (AIM). The energy eigenvalues, the eigenfunctions and the associated Bender-Dunne orthogonal polynomials are deduced. We show (i) that orthogonal polynomials are generated from the upper limit (i.e., truncation limit) of polynomial solutions deduced from AIM, and (ii) prove to have nonpositive norm. (authors)
In this paper we prove the existence of isomorphisms between certain non-commutative algebras that are interesting from representation theoretic perspective and arise as quantizations of certain Poisson algebras. We show that quantizations of Kleinian resolutions obtained by three different constructions are isomorphic to each other. The constructions are via symplectic reflection algebras, quantum Hamiltonian reduction, and W-algebras. Next, we prove that parabolic W-algebras in type A are isomorphic to quantum Hamiltonian reductions associated to quivers of type A. Finally, we show that the symplectic reflection algebras for wreath-products of the symmetric group and a Kleinian group are isomorphic to certain quantum Hamiltonian reductions. Our results involving W-algebras are new, while for those dealing with symplectic reflection algebras we just give new proofs. A key ingredient in our proofs is the study of ...
We consider 4-dimensional space-times which are asymptotically flat at spatial infinity and show that, in the first order framework, action principle is well-defined \\emph{without the need of infinite counter terms.} It naturally leads to a covariant phase space in which the Hamiltonians generating asymptotic symmetries provide the total energy-momentum and angular momentum of the space-time. We address the subtle but important problems that arise because of logarithmic translations and super-translations both in the Langrangian and Hamiltonian frameworks. As a forthcoming paper will show, the treatment of higher dimensions is considerably simpler. Our first order framework also suggests a new direction for generalizing the spectral action of non-commutative geometry.
Using some modification of the standard fermion technique we derive factorized formula for spin operator matrix elements (form-factors) between general eigenstates of the Hamiltonian of quantum Ising chain in a transverse field of finite length. The derivation is based on the approach recently used to derive factorized formula for Z_N-spin operator matrix elements between ground eigenstates of the Hamiltonian of the Z_N-symmetric superintegrable chiral Potts quantum chain. The obtained factorized formulas for the matrix elements of Ising chain coincide with the corresponding expressions obtained by the Separation of Variables Method.
We present a study of the interaction between Josephson junctions in circular superconducting rings and non-classical microwaves, treating both quantum mechanically. A Hamiltonian that describes both inductive and capacitive coupling between the two systems is derived within the external field approximation. Other Hamiltonians which go beyond the external field approximation, and describe explicitly the interaction of the quantum circuit that produces the non-classical microwaves with the Josephson junction circuit, are also presented. A comparison between current experiments which use classical electromagnetic fields and the proposed experiments that use non-classical microwaves, is made. (orig.) With 6 figs., 32 refs.
Properties of unique parity states in odd-proton (/sub 77/Ir, /sub 79/Au) and odd-neutron nuclei (/sub 78/Pt) are investigated in the framework of the interacting boson-fermion approximation model. The core (boson)-particle (fermion) interaction is represented by a quadrupole-quadrupole interaction and an exchange term, which takes into account the effects of the Pauli exclusion principle. The even-even core nucleus is described in terms of the IBA-1 hamiltonian. The change in the properties of the corresponding odd-A nuclei can be interpreted in terms of a transition of the core hamiltonian between the O(6) and SU(3) limiting cases.
Properties of unique parity states in odd-proton (_7_7Ir, _7_9Au) and odd-neutron nuclei (_7_8Pt) are investigated in the framework of the interacting boson-fermion approximation model. The core (boson)-particle (fermion) interaction is represented by a quadrupole-quadrupole interaction and an exchange term, which takes into account the effects of the Pauli exclusion principle. The even-even core nucleus is described in terms of the IBA-1 hamiltonian. The change in the properties of the corresponding odd-A nuclei can be interpreted in terms of a transition of the core hamiltonian between the O(6) and SU(3) limiting cases. (orig.).
The Belinskii, Khalatnikov and Lifshitz conjecture \\cite{bkl1} posits that on approach to a space-like singularity in general relativity the dynamics are well approximated by `ignoring spatial derivatives in favor of time derivatives.' In \\cite{ahs1} we examined this idea from within a Hamiltonian framework and provided a new formulation of the conjecture in terms of variables well suited to loop quantum gravity. We now present the details of the analytical part of that investigation. While our motivation came from quantum considerations, thanks to some of its new features, our formulation should be useful also for future analytical and numerical investigations within general relativity.
The optical absorption spectra of the rhombohedral DyOF were measured at selected temperatures between 9 and 300 K. The emission spectra of the Dy{sup 3+} ion in the LaOF and GdOF matrices were obtained at 77 K and room temperature. The energy level scheme of Dy{sup 3+} (4f{sup 9} electron configuration) was simulated with a Hamiltonian of 20 parameters. The diagonalization of the energy matrices including simultaneously the free ion and crystal field (c.f.) interactions was carried out for the C{sub 3{upsilon}} point symmetry of the RE{sup 3+} site. Good correlation with an rms deviation of 17 cm{sup -1} was obtained between the experimental and calculated energy level schemes of 153 Kramers doublets. The c.f. parameters show only slight distortion from O{sub h} symmetry. A comparison to Pr{sup 3+} (4f{sup 2}), Nd{sup 3+} (4f{sup 3}), Sm{sup 3+} (4f{sup 5}), Eu{sup 3+} (4f{sup 6}), and Tb{sup 3+} (4f{sup 8} electron configuration) in other REOF matrices showed ...
One of the hallmarks of linear coupling is the resonant exchange of oscillation amplitude between the horizontal and vertical planes when the difference between the unperturbed tunes is close to an integer. The standard derivation of this phenomenon (known as the difference resonance) can be found, for example, in the classic papers of Guignard [1, 2]. One starts with an uncoupled lattice and adds a linear perturbation that couples the two planes. The equations of motion are expressed in hamiltonian form. As the difference between the unperturbed tunes approaches an integer, one finds that the perturbing terms in the hamiltonian can be divided into terms that oscillate slowly and ones that oscillate rapidly. The rapidly oscillating terms are discarded or transformed to higher order with an appropriate canonical transformation. The resulting approximate hamiltonian gives equations of motion that clearly exhibit the exchange ...
One-electron reduction of the square-planar nickel precursor (PNP)NiCl ( 1) (PNP (-) = N[2-P(CHMe 2) 2-4-methylphenyl] 2) with KC 8 effects ligand reorganization of the pincer ligand to assemble a Ni(I) dimer, [Ni(mu 2-PNP)] 2 ( 2), containing a Ni 2N 2 core structure, as inferred by its solid-state X-ray structure. Solution magnetization measurements are consistent with a paramagnetic Ni(I) system likely undergoing a monomer dimer equilibrium. The room-temperature and 4 K solid-state X-band electron paramagnetic resonance (EPR) spectra display anisotropic signals. Low-temperature solid-state X-band EPR data at 4 K reveal rhombic values g z = 1.980(4), g x = 2. 380(4), and g y = 2.225(4), as well as a forbidden signal at g = 4.24 for the Delta M S = 2 half field transition, in accord with 2 having two weakly interacting metal centers. Utilizing an S = 1 model, full spin Hamiltonian simulation of the low-temperature EPR spectrum on the solid sample was achieved by ...
The perturbations of the L.R.S. class A spatially homogeneous spacetimes are treated using Hamiltonian methods in conjunction with techniques from the theory of Lie group harmonic analysis. These latter techniques lead to a simple way of handling any set of tensor equations on these background spacetimes which has the same symmetry group as the space-time metric. Once this approach is developed, the Hamiltonian formulation is used to recover in a clean way the Bonanos equations for the perturbations of the perfect fluid models of the class of spacetimes under consideration. The conserved quantities associated with the four-dimensional symmetry group are evaluated and their role in the linearized Hamiltonian dynamics is discussed. The time-dependent linear canonical transformation of the linearized vacuum gravitational phase space adapted to Moncrief's gauge invariant decomposition is described in general for these models ...
Our investigation concerns the class of Josephson-like systems, sharing the same nonlinear Hamiltonian. Among the latter a Josephson junction with an external biasing circuit is considered. We diagonalize the fully nonlinear Hamiltonian (in the superconductive regime of the junction) in the Fock space of the TBHA (two-boson Heisenberg algebra) and prove that such algebra leads quite naturally to the theoretical realization of codewords and logical operators: the codewords are defined as the even and odd coherent states of the TBHA, while the logical operators are expressed in terms of operators in the same algebra. Our theoretical construction corresponds to a continuous variable quantum computation scheme; the continuous variables are identified in terms of the physical operators of the junction. The link between this scheme and the technique of fermionization of bosonic systems is also discussed.
A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the oscillating Schwinger Hamiltonian to establish the relationship between the internal (due to time-dependent eigenfunctions) and external (due to time-dependent Hamiltonian) time scales. We prove that this relationship needs to be taken as an independent quantum adiabatic approximation criterion. We give four examples, including logical expositions based on the spin-1/2 two-level system to address the gapped and gapless (due to energy level crossings) systems, as well as to understand how does this theorem allows one to study dynamical systems such as chemical reactions.
We review various field theory approaches to the description of neutrino oscillations in vacuum and external fields. First we discuss a relativistic quantum mechanics based approach which involves the temporal evolution of massive neutrinos. To describe the dynamics of the neutrinos system we use exact solutions of wave equations in presence of an external field. It allows one to exactly take into account both the characteristics of neutrinos and the properties of an external field. In particular, we examine flavor oscillations an vacuum and in background matter as well as spin flavor oscillations in matter under the influence of an external electromagnetic field. Moreover we consider the situation of hypothetical nonstandard neutrino interactions with background fermions. In the case of ultrarelativistic particles we reproduce an effective Hamiltonian which is used in the standard quantum mechanical approach for the description of neutrino oscillations. The ...
The dynamical effects of spatially homogeneous electromagnetic fields on anisotropic Bianchi type-IX models are studied. The Lagrangians and Hamiltonians affecting the evolution of anisotropy (including the gravitational and electromagnetic potentials) are obtained for very general spatially homogeneous metrics by means of the Arnowitt-Deser-Misner Hamiltonian formalism. For models having diagonal metrics an exact solution for the electromagnetic fields is obtained. This solution allows a qualitative solution for the gravitational variables. The total solution is similar to that of Brill. For Bianchi type-IX models having symmetric and general metrics, a discussion of the qualitative behavior of the universe point under the influence of the above potentials is given. In particular, it is shown that in some cases the presence of the electromagnetic potential inhibits some types of singularities.
The dynamical effects of spatially homogeneous electromagnetic fields on anisotropic Bianchi type-IX models are studied. The Lagrangians and Hamiltonians affecting the evolution of anisotropy (including the gravitational and electromagnetic potentials) are obtained for very general spatially homogeneous metrics by means of the Arnowitt-Deser-Misner Hamiltonian formalism. For models having diagonal metrics an exact solution for the electromagnetic fields is obtained. This solution allows a qualitative solution for the gravitational variables. The total solution is similar to that of Brill. For Bianchi type-IX models having symmetric and general metrics, a discussion of the qualitative behavior of the universe point under the influence of the above potentials is given. In particular, it is shown that in some cases the presence of the electromagnetic potential inhibits some types of singularities.
The W_3"2 algebra is deduced by the Marsden-Ratiu reduction in the bi-Hamiltonian framework proposed by Magri et al and compared with the usual derivations via the Drinfeld-Sokolov formalism. It is observed that the choice of A in the first Poisson tensor must be different for W_3"2 algebra. (orig.).
The loop quantum cosmology 'improved dynamics' of the Bianchi type IX model are studied. The action of the Hamiltonian constraint operator is obtained via techniques developed for the Bianchi type I and type II models, no new input is required. It is shown that the big bang and big crunch singularities are resolved by quantum gravity effects. We also present effective equations which provide quantum geometry corrections to the classical equations of motion.
Given the spectrum of a Hamiltonian, a methodology is developed which employs the Landau-Ginsburg theory for characterizing phase transitions in infinite systems to identify phase transition remnants in finite fermion systems. As a first application of our approach we discuss pairing in finite nuclei. (orig.)
By revisiting previous definitions, we show that one can define an energy current operator that satisfies the continuity equation for a general Hamiltonian in one dimension. This expression is useful for studying electronic, phononic and photonic energy flow in linear systems and in hybrid structures. The definition allows us to deduce the necessary conditions that result in current conservation for general-statistics systems. The discrete form of the Fourier's law of heat conduction naturally emerges in the present definition.
Calculations of total and angle-differential excitation cross sections for the electron impact excitation of lithium-like iron were performed with the R-matrix formulation. The alignments of the excited states 1s{sup 2}np {sup 2}P{sub 3/2} are also presented for n=3 and 4 along with the angular photon distribution from these states to the ground state. Relativistic effects were included in the present calculations by the Breit-Pauli Hamiltonian.
An extremely simple and convenient method is presented for computing eigenvalues in quantum mechanics by representing position and momentum operators in matrix form. The simplicity and success of the method is illustrated by numerical results concerning eigenvalues of bound systems and resonances for Hermitian and non-Hermitian Hamiltonians as well as driven quantum systems. Various MATLAB program codes are listed. (author)
We show that the chaotic dynamical behaviour displayed by diagonal Bianchi type IX metrics in general relativity does not occur on approach to the singularity in higher-order lagrangian theories of gravity. However, chaotic behaviour does occur in the more general non-diagonal type IX models in these theories. An interpretation of these results in terms of the hamiltonian potential picture of the type IX evolution is given. (orig.).
We show that the chaotic dynamical behaviour displayed by diagonal Bianchi type IX metrics in general relativity does not occur on approach to the singularity in higher-order lagrangian theories of gravity. However, chaotic behaviour does occur in the more general non-diagonal type IX models in these theories. An interpretation of these results in terms of the hamiltonian potential picture of the type IX evolution is given. (orig.).
Implementation of quantum logical gates for multilevel systems is demonstrated through decoherence control under the quantum adiabatic method using simple phase modulated laser pulses. We make use of selective population inversion and Hamiltonian evolution with time to achieve such goals robustly instead of the standard unitary transformation language. (letter to the editor)
We use a superspin Hamiltonian defined on an infinite-dimensional Fock space with positive definite scalar product to study localization and delocalization of noninteracting spinless quasiparticles in quasi-one-dimensional quantum wires perturbed by weak quenched disorder. Past works using this approach have considered a single chain. Here, we extend the formalism to treat a quasi-one-dimensional system: a quantum wire with an arbitrary number of channels coupled by random hopping amplitudes. The computations are carried out explicitly for the case of a chiral quasi-one-dimensional wire with broken time-reversal symmetry (chiral-unitary symmetry class). By treating the space direction along the chains as imaginary time, the effects of the disorder are encoded in the time evolution induced by a single site superspin (non-Hermitian) Hamiltonian. We obtain the density of states near the band center of an infinitely long quantum wire. Our results ...
We revisited the quantum Zeno paradox, which claims that a generic quantum system prepared in a state which is not an eigenstate of the Hamiltonian operator and is continuously observed never decays. Since any perfectly isolated quantum system always interact with a vacuum field, we analyze the possibility of using this fact to solve the above mentioned conceptual problem. Therefore we discuss a two-level system or qubit-Bose field interaction Hamiltonians. We consider the quantum dynamics of this two-level system, prepared in the excited state interacting with a Bose field prepared in the Poincare invariant vacuum state. Using a first-order approximation in time-dependent perturbation theory, we evaluate the probability of spontaneous decay of the two-level system driven by the vacuum field. This probability is evaluated for a finite time interval. Using the standard argument to obtain the quantum Zeno paradox, we consider N measurements where ...
For the first time a comprehensive level and decay scheme has been obtained for a T=(5/2) nucleus in the s-d shell ("2"7Na) by using a radioactive beam and target. Particle-#gamma# and p-#gamma#-#gamma# coincidences were measured following the "1"4C("1"4C,p#gamma#)"2"7Na reaction at E_l_a_b=22 MeV. The results do not support an inversion of the 2s_1_/_2 and 1d_5_/_2 orbitals, as previously proposed for T_z#>=#3, but they do suggest an increased N=16 gap between the 2s_1_/_2 and 1d_3_/_2 orbitals due to the neutron excess. A consistent interpretation of the level scheme in terms of the s-d shell model using the USD Hamiltonian is possible below 4 MeV, but differences increase at higher excitation energies. Another interpretation is that the influences of both the p_1_/_2 and f_7_/_2 intruder orbitals increase simultaneously with increasing T, an effect not included in the USD Hamiltonian.
Given an invariant gauge potential and a periodic scalar potential \\tilde{V} on a Riemannian manifold \\tilde{M} with a discrete symmetry group \\Gamma, consider a \\Gamma-periodic quantum Hamiltonian \\tilde{H}=-\\tilde{\\Delta}_{B}+\\tilde{V} where \\tilde{\\Delta}_{B} is the Bochner Laplacian. Both the gauge group and the symmetry group \\Gamma can be noncommutative, and the gauge field need not vanish. On the other hand, \\Gamma is supposed to be of type I. To any unitary representation \\Lambda of \\Gamma one relates a Hamiltonian H^{\\Lambda}=-\\Delta_{B}^{\\Lambda}+V on M=\\tilde{M}/\\Gamma where V is the projection of \\tilde{V} to M. We describe a construction of the Bloch decomposition of \\tilde{H} into a direct integral whose components are H^{\\Lambda}, with \\Lambda running over the dual space \\hat{\\Gamma}. The evolution operator and the resolvent decompose correspondingly. Conversely, given \\Lambda\\in\\hat{\\Gamma}, one can ...
Electron paramagnetic resonance (EPR), optical, infrared and Raman spectral studies have been carried out on vanadyl ions doped in polyvinylalcohol (PVA) films. The spin-Hamiltonian parameters (g and A) and the molecular orbital coefficients (#beta#_2"*"2 and k) have been evaluated. The values of spin-Hamiltonian parameters confirm that the vanadyl ions are present in PVA films as VO"2"+ molecular ions in an octahedral site with a tetragonal compression (C_4_v). The temperature variation EPR studies reveal that the variation of number of spins with temperature is in accordance with Boltzmann law. It is interesting to observe that the variation of susceptibility with temperature obeys Curie-Weiss law. The FT-IR and FT-Raman spectrum exhibits few bands, which are attributed to O-H, C-H, C-C and C-O groups of stretching and bending vibrations. The optical absorption spectrum exhibits two bands, which are assigned to "2B_2_g->"2B_1_g and ...
A phenomenological simulation was carried out for 41 experimental crystal-field (CF) levels within the {sup 4}I{sub 9/2-15/2}, {sup 4}F{sub 3/2-9/2}, {sup 4}S{sub 3/2} and {sup 2}H{sub 9/2} J manifolds, including the available infrared (IR) data up to {approx}15 000 cm{sup -1} for the Nd{sup 3+} ions in the Nd{sub 2}CuO{sub 4} single crystals. The CF Hamiltonian for the tetragonal C{sub 4v} symmetry was diagonalized together with the free-ion Hamiltonian in a basis that spans the entire 4f{sup 3} configuration. A rms error of 9 cm{sup -1} between the calculated and experimental energy level schemes was obtained. A comparison of the spectra in the visible region between the insulating Nd{sub 2}CuO{sub 4} and the metallic Nd{sub 2-x}Ce{sub x}CuO{sub 4}, allowed identifying the absorption bands associated with the development of the charge-doping induced local structural distortions in the superconducting regime.
A phenomenological simulation was carried out for 41 experimental crystal-field (CF) levels within the "4I_9_/_2_-_1_5_/_2, "4F_3_/_2_-_9_/_2, "4S_3_/_2 and "2H_9_/_2 J manifolds, including the available infrared (IR) data up to #approx#15 000 cm"-"1 for the Nd"3"+ ions in the Nd_2CuO_4 single crystals. The CF Hamiltonian for the tetragonal C_4_v symmetry was diagonalized together with the free-ion Hamiltonian in a basis that spans the entire 4f"3 configuration. A rms error of 9 cm"-"1 between the calculated and experimental energy level schemes was obtained. A comparison of the spectra in the visible region between the insulating Nd_2CuO_4 and the metallic Nd_2_-_xCe_xCuO_4, allowed identifying the absorption bands associated with the development of the charge-doping induced local structural distortions in the superconducting regime.
The Hamiltonian structure of the Classical Heisenberg Spin Chain (CHSC) has been extensively studied by a number of authors. First of all, we mention Faddeev and Thaktadjan that, in their fundamental monograph "Hamiltonian Methods in the Theory of Soliton", elucidate the main properties of both continuous and (semi-)discrete models. An analysis of the su(2) continuous model in the context of the reduction theory for Poisson Nijenhuis manifolds was performed by Magri et al in1985, while through a similar approach a few years later Ragnisco and Santini analyzed the discrete case. In the meantime, among the condensed matter community there was some renewed interest on Potts models, sort of generalized spin chains where the relevant field variable is allowed to take values at the $N^{th}$ roots of unity. The proper theoretical setting for such models, at least at the classical level, would have been the extension to NxN matrices of the approach ...
A systematic study of non-perturbative quantum structure of the massive light-front Schwinger model and QED(3+1) in the continuum formulation is outlined. The light-front Hamiltonian and field algebra are derived in the Weyl gauge using the Dirac-Bergmann constrained quantization. Unitary transformation to the light-cone gauge representation is performed and the gauge-invariant fermi field is constructed. The importance of the Schwinger term in the current-current commutation relations for the derivation of the fermionic vacuum structure and bosonization in two dimensions is indicated.
New partial differential equations (PDEs) for the full order weak schemes of the Langevin simulations are formulated. They are solved recursively in full order series solutions with respect to {radical}(t) (the full order weak Taylor schemes). Arbitrariness involved in the solutions is analyzed and clarified in detail. Specific solutions within some orders are presented as examples of the weak Taylor schemes. These PDEs and their solutions will serve for further developments of efficient higher order Runge-Kutta-like schemes. The similar formulation is possible for the imaginary time Hamiltonian evolution kernels as well. (orig.). 9 refs.
The absorption, emission and magnetic circular dichroism spectra of the anionic complex (Cp_3Pr. NCS)"- were measured at room and low temperatures. On the basis of these spectra the electronic structure in the f-f range could be derived. The parameters of an empirical Hamiltonian were fitted to the experimentally determined crystal field splitting pattern. Compared with the previously examined neutral Cp_3 Pr.X complexes the quadratic crystal field parameter B_0"2 is considerably reduced.
A variational principle is proposed for defining that canonical transformation, continuously connected with the identity transformation, which minimizes the residual, coordinate-dependent part of the new Hamiltonian. The principle is based on minimization of the mean-square generalized force. The transformation reduces to the action-angle transformation in that part of the phase space of an integrable system where the orbit topology is that of the unperturbed system, or on primary KAM surfaces. General arguments in favor of this definition are given, based on Galilean invariance, decay of the Fourier spectrum, and its ability to include external fields or inhomogeneous systems. The optimal oscillation-center transformation for the physical pendulum, or particle in a sinusoidal potential, is constructed.
This paper presents a new algorithm for the optimal long-range generation planning for a thermal system with pumped-storage plants. The algorithm is based upon the analytical production costing model developed under the assumption of Gaussian probabilistic distribution of random load fluctuations and plant outages. The optimization problem consists of the master problem to determine the annual investment, and the pumped-storage subproblem to determine the optimal pumped-storage operation. The master problem is formulated as a Hamiltonian minimization problem, and the pumped-storage subproblem is solved using the concept of peak-shaving operation on the original load curve.
This paper presents a new algorithm for the optimal long-range generation planning for a thermal system with pumped-storage plants. The algorithm is based upon the analytical production costing model developed under the assumption of Gaussian probabilistic distribution of random load fluctuations and plant outages. The optimization problem consists of the master problem to determine the annual investment, and the pumped-storage subproblem to determine the optimal pumped-storage operation. The master problem is formulated as a Hamiltonian minimization problem, and the pumped-storage subproblem is solved using the concept of peak-shaving operation on the original load curve.
Single-crystalline CeRh_2Si_2 and CePd_2Si_2 were grown by the Czochralsky pulling method and the temperature dependence of magnetic susceptibility was investigated. The crystalline electric field (CEF) states in each compound were determined by considering the tetragonal CEF Hamiltonian with mean-field approximation. Interactions between Ce"3"+ ion and the surrounding ligands in CeRh_2Si_2 turned out to be strong and highly anisotropic in comparison to CePd_2Si_2. (orig.)
As recently shown the conformal affine Toda models can be obtained via hamiltonian reduction from a two-loop Kac-Moody algebra. In this paper we propose a systematic procedure to analyze the higher spin symmetries of the conformal affine Toda models. The method is based on an explicit construction of infinite towers of extended conformal symmetry generators. Two fundamental building blocks of this construction are special spin-one and -two primary fields characterizing the conformal structure of these models. The connection to the algebra of area preserving diffeomorphisms on a two-manifold (w_#infinity# algebra) is established. (orig.).
This paper is concerned with the determination of a unique scaling parameter in complex scaling analysis and with accurate calculation of dynamics resonances. In the preceding paper we have presented a theoretical analysis and provided a formalism for dynamical resonance calculations. In this paper we present accurate numerical results for two non-trivial dynamical processes, namely, models of diatomic molecular predissociation and of barrier potential scattering for resonances. The results presented in this paper confirm our theoretical analysis, remove a theoretical ambiguity on determination of the complex scaling parameter, and provide an improved understanding for dynamical resonance calculations in rigged Hilbert space.
We discuss the feasibility of a hierarchical protocol whereby the description and prediction of adsorbed fluids in confined systems at the mesoscopic scale is achieved by use of interface potentials that are obtained from raw molecular simulation data. Starting from a microscopic description of a fluid?s interface on a flat substrate, we attempt to extract the minimum information that is required in order to predict the behavior of that fluid at larger length scales from coarse grained surface Hamiltonians. A critical assessment of this procedure hinges on controversial aspects of wetting behavior and more generally on the meaning of metastability and instability of thermodynamic systems.
A generalization of Faddeev's group cohomology applicable to diffeomorphism groups is presented. This cohomology is used to calculate the two cocycles associated with a projective representation of the diffeomorphism group on the circle. The group version of the n"3 term descends from a three dimensional Chern-Simons action based on the diffeomorphism group. The group version of the n term arises from an ambiguity in the descent equations of adding closed but not exact forms and is trivial only if its appropriately normalized coefficient is quantized to be an integer. Finally, a hamiltonian interpretation of global anomalies is suggested in the language of group cohomology. (orig.).
The diagonal and symmetric Bianchi type IX models are coupled to a homogeneous spinor field. An action for the combined fields is constructed, where the orthonormal basis used is given explicitly in terms of the metric. This allows one to vary the action with respect to the metric and the spinor fields only. Next, a Hamiltonian formulation is given, and a qualitative solution for the problem is presented. We also show that the k = +1 FRW (Friedmann--Robertson--Walker) model is not compatible with a homogeneous spinor field, while the more complicated models are.
The diagonal and symmetric Bianchi type IX models are coupled to a homogeneous spinor field. An action for the combined fields is constructed, where the orthonormal basis used is given explicitly in terms of the metric. This allows one to vary the action with respect to the metric and the spinor fields only. Next, a Hamiltonian formulation is given, and a qualitative solution for the problem is presented. We also show that the k = +1 FRW (Friedmann--Robertson--Walker) model is not compatible with a homogeneous spinor field, while the more complicated models are.
We outline basic principles of a canonical formalism for the Nambu mechanics - a generalization of Hamiltonian mechanics proposed by Yoichiro Nambu in 1973. It is based on the notion of a Nambu bracket, which generalizes the Poisson bracket - a 'binary'' operation on classical observables on the phase space - to the 'multiple' operation of higher order n#>=#3. Nambu dynamics is described by the phase flow given by Nambu-Hamilton equations of motion - a system of ODE's which involves n-1 'Hamiltonians'. We introduce the fundamental identity for the Nambu bracket - a generalization of the Jacobi identity - as a consistency condition for the dynamics. We show that Nambu bracket structure defines a hierarchy of infinite families of 'subordinated' structures of lower order, including Poisson bracket structure, which satisfy certain matching conditions. The notion of Nambu bracket enables us to define Nambu-Poisson manifolds - phase spaces for the ...
Considered is a new type of generalized asymptotic functions, which are not functionals on some space of test functions as the Schwartz distributions. The definition of the generalized asymptotic functions is given. It is pointed out that in future the particular asymptotic functions will be used for solving some topics of quantum mechanics and quantum theory.
The theory of ..cap alpha.. decay in first-order perturbation theory is presented. The theory is designed for a strongly deformed nucleus in an isomeric state which changes its deformation dynamically through decay from a very deformed to an almost spherical shape. It is shown that other channels are not coupled to the ..cap alpha.. channel in first-order perturbation theory. The collective degrees of freedom of the daughter nucleus are described by shape vibrational states, eigenstates of a Hamiltonian whose potential has two minima. The parent nucleus is described by dynamically coupling the vibrational degrees of freedom to the ..cap alpha..-particle motion and also taking rotations into account. The ..cap alpha.. particle is taken to be a point-like particle. The theory is applied to the ..cap alpha.. decay of the isomeric state of /sub 95//sup 242/Am.
The Kadomtsev-Petviashvili equation describes nonlinear dispersive waves which travel mainly in one direction, generalizing the Korteweg-de Vries equation for purely uni-directional waves. In this Letter we derive an improved KP-equation that has exact dispersion in the main propagation direction and that is accurate in second order of the wave height. Moreover, different from the KP-equation, this new equation is also valid for waves on deep water. These properties are inherited from the AB-equation (E. van Groesen, Andonowati, 2007 ) which is the unidirectional improvement of the KdV equation. The derivation of the equation uses the variational formulation of surface water waves, and inherits the basic Hamiltonian structure.
HAMILTON is a computer code performing all algebraic operations necessary for an analytic determination of the power series of the Hamiltonian equations of motion in the electromagnetic fields with at least one plane of symmetry. It is written entirely in FORTRAN in order to achieve fast machine performance, a requirement which is essential due to the complexity of the equations of motion in higher orders. HAMILTON is considerably faster than common more versatile formula manipulators and uses noticeably less storage. Besides the mere solution of the equations of motion, HAMILTON also produces FORTRAN code compatible with the program COSY 5.0 allowing the computation of matrix elements of individual optical elements and their concatenation. The produced FORTRAN code is highly optimized and on average requires only 30% of the execution time of a handwritten comparable code. (orig.).
The 6n-dimensional phase space of the planetary (1+n)-body problem (after the classical reduction of the total linear momentum) is shown to be foliated by symplectic leaves of dimension (6n?2) invariant for the planetary Hamiltonian Formula Not Shown . Such foliation is described by means of a new global set of Darboux coordinates related to a symplectic (partial) reduction of rotations. On each symplectic leaf Formula Not Shown has the same form and it is shown to preserve classical symmetries. Further sets of Darboux coordinates may be introduced on the symplectic leaves so as to achieve a complete (total) reduction of rotations. Next, by explicit computations, it is shown that, in the reduced settings, certain degeneracies are removed. In particular, full torsion is checked both in the ...
The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here the authors extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup {minus}1}H onto a vector. The multiplication of S{sup {minus}1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e. O(N), although there is an overhead due to the additional conjugate gradient part. The authors show an application of this method to defects in a titanate/platinum interface and to a large scale electronic structure calculation of amorphous diamond.
We prove an analogue of the MacMahon Master Theorem for the right quantum superalgebras. In particular, we obtain a new and simple proof of this theorem for the right quantum algebras. In the super case the theorem is then used to construct higher order Sugawara operators for the affine Lie superalgebra \\hat gl(m|n) in an explicit form. The operators are elements of a completed universal enveloping algebra of \\hat gl(m|n) at the critical level. They occur as the coefficients in the expansion of a noncommutative Berezinian and as the traces of powers of generator matrices. The same construction yields higher Hamiltonians for the Gaudin model associated with the Lie superalgebra gl(m|n).
Tensor network states are used to approximate ground states of local Hamiltonians on a lattice in D spatial dimensions. Different types of tensor network states can be seen to generate different geometries. Matrix product states (MPS) in D=1 dimensions, as well as projected entangled pair states (PEPS) in D>1 dimensions, reproduce the D-dimensional physical geometry of the lattice model; in contrast, the multi-scale entanglement renormalization ansatz (MERA) generates a (D+1)-dimensional holographic geometry. Here we focus on homogeneous tensor networks, where all the tensors in the network are copies of the same tensor, and argue that certain structural properties of the resulting many-body states are preconditioned by the geometry of the tensor network and are therefore largely independent of the choice of variational parameters. Indeed, the asymptotic decay of correlations in homogeneous MPS and MERA for D=1 systems is seen to be determined by the structure ...
Strong coupled organic-inorganic microcavities device has been realized and studied. One of the two cavities contains an organic thin film of tetrakis(4-methoxyphenyl)porphyrin, whereas the other microcavity is a dielectric structure coupled to the organic one by means of a LiF/ZnS Bragg mirror. Reflectivity spectra show the presence of two well defined cavity dips. We observe an energy splitting of the two cavity-modes. Despite only one cavity contains the active layer, the photoluminescence spectra display two peaks at the same energy of the reflectivity dips. These observations indicate the strong coupling of the two cavities. The comparison of the diagonalized effective Hamiltonian with the observed resonances further confirms the strong coupling.
The dynamical decoupling (DD) aims at suppressing the decoherence by means of coherent control pulses. Even if devices exist where instantaneous pulses are an adequate approximation, experimentally a finite duration #tau#_p and a bounded amplitude are inevitable. They are the cause of additional errors which can be corrected by designing the pulse shape appropriately. The new pulse has the overall effect of an ideal, instantaneous pulse with the advantage of decoupling the spin (or qubit) from the bath up to the order O(#tau#_p"3). The limitation of the no-go theorem for #pi# pulses is avoided. Hence, the Uhrig sequence (UDD), originally thought for ideal #pi# pulses, works also for bounded control Hamiltonians. Numerical simulations show that concatenated sequences of real pulses are effective against general decoherence.
The Lorentz and coordinate covariant calculus of spinors in Riemannian spacetime, which is the mathematical model for the description of the quantum mechanics of elementary particles with spin interacting with the classical gravitation field, is explored. The Dirac equation describing the interaction of neutrinos with the gravitational fields of the Robertson-Walker cosmological world models is separated, and the spectrum of eigenfunctions and eigenvalues for particular choices of the set of quantum numbers is given explicitly for the k = 0 and k = +1 models, although only the radial equations determining the final quantum number are given for the k = -1 model. The mathematical theory of the motion of a perfect fluid whose elements interact via long-range neutrino-exchange forces, as well as gravitationally, is developed. The formalism for calculating, by calculating the Bogoliubov transformation of the Fock space operators that instantaneously diagonalize their quantized field ...
We consider the dynamics towards the initial singularity of Bianchi type IX vacuum and orthogonal perfect fluid models with a linear equation of state. Surprisingly few facts are known about the 'Mixmaster' dynamics of these models, while at the same time most of the commonly held beliefs are rather vague. In this paper, we use Mixmaster facts as a base to build an infrastructure that makes it possible to sharpen the main Mixmaster beliefs. We formulate explicit conjectures concerning (i) the past asymptotic states of type IX solutions and (ii) the relevance of the Mixmaster/Kasner map for generic past asymptotic dynamics. The evidence for the conjectures is based on a study of the stochastic properties of this map in conjunction with dynamical systems techniques. We use a dynamical systems formulation, since this approach has so far been the only successful path to obtain theorems, but we also make comparisons with the 'metric' and ...
Single-crystalline CeRh{sub 2}Si{sub 2} and CePd{sub 2}Si{sub 2} were grown by the Czochralsky pulling method and the temperature dependence of magnetic susceptibility was investigated. The crystalline electric field (CEF) states in each compound were determined by considering the tetragonal CEF Hamiltonian with mean-field approximation. Interactions between Ce{sup 3+} ion and the surrounding ligands in CeRh{sub 2}Si{sub 2} turned out to be strong and highly anisotropic in comparison to CePd{sub 2}Si{sub 2}. (orig.) 10 refs.
The purpose of this work is the elucidation of the f"n electronic structure of neutral mono base adducts derived from tris(#eta#"5-cyclopentadienyl)-lanthanide(III) (Cp_2Ln). The available data on related compounds like bis adducts and anionic mono adducts of the same moiety was also analyzed. The first aim was to derive the experimental crystal field splitting pattern from optical, magnetooptical and magnetochemical measurements and to reproduce it using an empirical Hamiltonian operator. The eigenvalues and eigenvectors obtained in this manner were used for a quantitative interpretation of the magnetochemical, EPR- and NMR-spectroscopic properties. For the latter subject it was necessary to develop an own procedure for the NMR analysis of paramagnetic compounds. This method is based on factor analysis and as demonstrated in the second part of this work, is clearly superior to all previous procedures. (orig.).
This paper investigates the dynamics of excitonic transport in photocomplex LHCII, the primary component of the photosynthetic apparatus in green plants. The dynamics exhibits a strong interplay between coherent processes mediated by the excitonic Hamiltonian, and incoherent processes due to interactions with the environment. The spreading of the exciton over a single monomer is well described by a proper measure of delocalization that allows one to identify two relevant time scales. An exciton initially localized in one chromophore first spreads coherently to neighboring chromophores. During this initial coherent spreading, quantum effects such as entanglement play a role. As the effects of a decohering environment come into play, coherence and decoherence interact to give rise to efficient and robust excitonic transport, reaching a maximum efficiency at the levels of decoherence found in physiological conditions. We analyze the efficiency for different possible ...
We study N=2 SuperVirasoro SCFT for the generic value of the central charge. The main tool is the nonstandard bosonisation suggested in \\ref\\rRoz{L. Rozansky a letter to M. Bershadsky, 1989}, \\ref\\rSeBGR{B. Gato-Rivera, A. Semikhatov Phys. Letts. B293 (1992) 72},\\ref\\rBLNW{M. Bershadsky, W. Lerche, D. Nemeshansky, N. Warner N=2 Extended superconformal structure of Gravity and W Gravity coupled to Matter HUTP-A034/92}. The free field resolutions for the irreducible representations are obtained; the characters of these representations are computed. The quantum hamiltonian reduction from the Kac-Moody $\\hat{sl}_k(2|1)$ to N=2 $SVir$ is constructed.
Amplitudes for fermion-fermion, boson-boson and fermion-boson interactions are calculated in the second order of perturbation theory in the Lobachevsky space. An essential ingredient of the model is the Weinberg's 2(2j+1)-component formalism for describing a particle of spin j. The boson-boson amplitude is then compared with the two-fermion amplitude obtained long ago by Skachkov on the basis of the Hamiltonian formulation of quantum field theory on the mass hyperboloid, p_0^2 - p^2=M^2, proposed by Kadyshevsky. The parametrization of the amplitudes by means of the momentum transfer in the Lobachevsky space leads to same spin structures in the expressions of T-matrices for the fermion case and the boson case. However, certain differences are found. Possible physical applications are discussed.
The absorption and magnetic circular dichroism spectra of [N(n-Bu)_4]"+[(MeCp)_3PrCl]"- dissolved in 2-MeTHF were measured at room and at low temperatures. On the basis of these spectra the crystal field splitting pattern could be derived. The parameters of an empirical Hamiltonian were fitted to the energies of 42 levels to give an r.m.s. deviation of 23 cm"-"1. From the crystal field parameters obtained the crystal field strength of the ligand collective was estimated. Compared with neutral Cp_3Pr circle B complexes the crystal field strength of the anionic [(MeCp)_3PrCl]"- moiety is unusually low. (orig.)
The absorption spectra of an unoriented single crystal of the title compound (1) have been measured at room and at low temperatures. Assuming a similar sequence of crystal field (CF) levels as for the previously analyzed Nd[N(SiMe_3)_2]_3 (2) a truncated CF splitting pattern is derived from the spectra obtained. The parameters of an empirical Hamiltonian are fitted to the energies of 71 levels to give an r.m.s. deviation of 24.2 cm"-"1. The parameters obtained are compared with those of 2 and Nd[N(SiMe_3)_2]_3(CNC_6H_1_1)_2 (3). The observed trends of CF parameters are consistent with the results of simple model calculations in the framework of the angular overlap model. (orig.)
A new mathematical framework is formulated to derive the effective equations of motion for the constrained quantum system which possesses an internal clock. In the realm close to classical behavior, the quantum evolution is approximated by a finite system of coupled but ordinary differential equations adhered to the weakly imposed Hamiltonian constraint. For the simplified version of loop quantum cosmology in the Bianchi I model with a free massless scalar filed, the resulting effective equations of motion affirm the bouncing scenario predicted by the previous studies: The big bang singularity is resolved and replaced by the big bounces, which take place up to three times, once in each diagonal direction, whenever the directional density approaches the critical value in the regime of Planckian density. It is also revealed that back-reaction arises from the quantum corrections and modifies the precise value of the directional density at the bouncing epoch. ...
The energy levels scheme of octahedrally coordinated Ni2+ ion in single crystal, powder nano-single crystal, ceramics and glass-ceramics of MgGa2O4 host matrix, has been calculated in the exchange charge model of crystal field. The parameters of the crystal field acting on the Ni2+ ion are calculated from the crystal structure data, after optimization of the geometry of the system. The energy level schemes have been calculated by diagonalization of the crystal field Hamiltonian of this system. The obtained results were compared with experimental data; a good agreement were demonstrated, which confirm the validity of the model and used method.
A prescription is given for computing anomalous dimensions of single trace operators in SYM at strong coupling and large $N$ using a reduced model of matrix quantum mechanics. The method involves treating some parts of the operators as "BPS condensates" which, in certain limit, have a dual description as null geodesics on the $S^5$. In the gauge theory, the condensate is similar to a representative of the chiral ring and it is described by a background of commuting matrices. Excitations around these condensates correspond to excitations around this background and take the form of ``string bits" which are dual to the "giant magnons" of Hofman and Maldacena. In fact, the matrix model approach gives a {\\it quantum} description of these string configurations and explains why the infinite momentum limit suppresses the quantum effects. This method allows, not only to derive part of the classical sigma model Hamiltonian of the dual string (in the infinite momentum ...
Conditions for the construction of polynomial eigen-operators for the Hamiltonian of collective string field theories are explored. Such eigen-operators arise for only one monomial potential v(x)=#mu#x"2 in the collective field theory. They form a w_#infinity#-algebra isomorphic to the algebra of vertex operators in 2d gravity. Polynomial potentials of orders only strictly larger or smaller than 2 have no non-zero-energy polynomial eigen-operators. This analysis leads us to consider a particular potential #nu#(x)=#mu#x"2+g/x"2. A Lie algebra of polynomial eigen-operators is then constructed for this potential. It is a symmetric 2-index Lie algebra, also represented as a subalgebra of U(sl(2)). (orig.).
Hamiltonians of Landau-Ginzburg-Wilson type are constructed for order parameters which are bases for certain high-dimensional irreducible or physically irreducible representations in A-15 structure. These are all the representations with wave vectors ?, X, and R and encompass cases of dimension 1, 2, 3, 4, and 6. A renormalization-group analysis was performed on each new distinct Hamiltonian using the Wilson-Fisher "? expansion" method to order ?, in order to determine fixed points and stability, and critical exponents. For representations of R wave-vector symmetry, only the two-dimensional R(1) has a stable fixed point and may produce a second-order phase transition; for all other R wave vector representations, fluctuations prevent second-order transition. No X point representation gives a second-order transition. Representations at ? which are permitted to be second order by "Landau theory" remain so in this analysis. Generally, if the ...
The optical spectra of actinide ions in the compound AnCl_3 and doped into single crystal LaCl_3 were interpreted in terms of transitions within 5f"N configurations. Energy-level calculations were carried out using an effective operator Hamiltonian, the parameters of which were determined by fitting experimental data. Atomic and crystal-field matrices were diagonalized simultaneously assuming an approximate D_3_h site symmetry. The spectroscopic data were taken from the literature but in most cases supplemented by unpublished measurements in absorption and in fluorescence. Spectroscopic data for each ion were analyzed independently, then the model parameters were intercompared and in many cases adjusted such that in the final fitting process the principal interactions showed uniform trends in parameter values with increasing atomic number. Consistent with analyses of the spectra of lanthanide ions in both LaCl_3 and LaF_3, abrupt changes in magnitude of certain ...
The asymptotic functions are a new type of generalized functions. But they are not functionals on some space of test-functions as the distributions of Schwartz. They are mappings of the set denoted by A into A, where A is the set of the asymptotic numbers introduced by Christov. On its part A is a totally-ordered set of generalized numbers including the system of real numbers R as well as infinitesimals and infinitely large numbers. Every two asymptotic functions can be multiplied. On the other hand, the distributions have realizations as asymptotic functions in a certain sense. (author).
Spline functions associated with a general linear differential operator L which interpolate prescribed data with respect to arbitrary linear functionals are investigated. (Author)
We consider spatially homogeneous (but generally non-isotropic) cosmologies in the recently proposed Horava-Lifshitz gravity and compare them to those of general relativity using Hamiltonian methods. In all cases, the problem is described by an effective point particle moving in a potential well with exponentially steep walls. Focusing on the closed-space cosmological model (Bianchi type IX), the mixmaster dynamics is now completely dominated by the quadratic Cotton tensor potential term for a very small volume of the universe. Unlike general relativity, where the evolution toward the initial singularity always exhibits chaotic behavior with alternating Kasner epochs, the anisotropic universe in Horava-Lifshitz gravity (with parameter lambda > 1/3) is described by a particle moving in a frozen potential well with fixed (but arbitrary) energy E. Alternating Kasner epochs still provide a good description of the early universe for very large E, but the ...
We consider spatially homogeneous (but generally non-isotropic) cosmologies in the recently proposed Horava-Lifshitz gravity and compare them to those of general relativity using Hamiltonian methods. In all cases, the problem is described by an effective point particle moving in a potential well with exponentially steep walls. Focusing on the closed-space cosmological model (Bianchi type IX), the mixmaster dynamics is now completely dominated by the quadratic Cotton tensor potential term for a very small volume of the universe. Unlike general relativity, where the evolution toward the initial singularity always exhibits chaotic behavior with alternating Kasner epochs, the anisotropic universe in Horava-Lifshitz gravity (with parameter #lambda# > 1/3) is described by a particle moving in a frozen potential well with fixed (but arbitrary) energy E. Alternating Kasner epochs still provide a good description of the early universe for very large E, but the evolution ...
In this work, a full ligand-field energy matrix (10x10) diagonalization treatment for 3d"1 ions in tetragonal symmetry is developed on the basis of the two-s.o.-coupling-parameter model. Spin Hamiltonian parameters (g factors g_|_|, g_p_e_r_p_e_n_d_i_c_u_l_a_r and hyperfine structure constants A_|_|, A_p_e_r_p_e_n_d_i_c_u_l_a_r) of the tetragonal V"4"+ center in Zn(antipyrine)_2(NO_3)_2 are calculated from the complete energy matrix diagonalization method and the perturbation theory method. The calculated results from both methods are not only close to each other but also in good agreement with the experimental values. Furthermore, the compressed defect structure of V"4"+ center is discussed.
Spectroscopic properties of Er"3"+ : CBS (CdSO_4 + B_2O_3 and R_2SO_4 + CdSO_4 + B_2O_3, R_2SO_4 = Li_2SO_4.H_2O, Na_2SO_4, K_2SO_4 and Gd_2(SO_4)_3.8H_2O) glasses are reported. The assigned energy level data of Er"3"+(4f"1"1) in these glasses are analysed in terms of a parametrized model Hamiltonian. The standard deviations of the data fits are between 39 and 47 cm"-"1 so that the energy level schemes of the Er"3"+(4f"1"1) ions in borosulphate (CBS) glasses are reasonably well reproduced. Radiative properties for the fluorescent levels of Er"3"+ : CBS glasses are determined by using the Judd-Ofelt theory. The potential laser transitions are identified with the help of predicted radiative properties which are compared and discussed with similar results. (author).
The mean-field pictures based on the standard time-dependent variational approach have widely been used in the study of nonlinear many-boson systems such as the Bose-Hubbard model. The mean-field schemes relevant to Gutzwiller-like trial states $|F>$, number-preserving states $|\\xi >$ and Glauber-like trial states $|Z>$ are compared to evidence the specific properties of such schemes. After deriving the Hamiltonian picture relevant to $|Z>$ from that based on $|F>$, the latter is shown to exhibit a Poisson algebra equipped with a Weyl-Heisenberg subalgebra which preludes to the $|Z>$-based picture. Then states $|Z>$ are shown to be a superposition of $\\cal N$-boson states $|\\xi>$ and the similarities/differences of the $|Z>$-based and $|\\xi>$-based pictures are discussed. Finally, after proving that the simple, symmetric state $|\\xi>$ indeed corresponds to a SU(M) coherent state, a dual version of states $|Z>$ and ...
Starting from the original collective Hamiltonian of Bohr and separating the beta and gamma variables as in the X(5) model of Iachello, an exactly soluble model corresponding to a harmonic oscillator potential in the beta-variable (to be called X(5)-$\\beta^2$) is constructed. Furthermore, it is proved that the potentials of the form $\\beta^{2n}$ (with n being integer) provide a ``bridge'' between this new X(5)-$\\beta^2$ model (occuring for n=1) and the X(5) model (corresponding to an infinite well potential in the beta-variable, materialized for n going to infinity. Parameter-free (up to overall scale factors) predictions for spectra and B(E2) transition rates are given for the potentials $\\beta^2$, $\\beta^4$, $\\beta^6$, $\\beta^8$, corresponding to E(4)/E(2) ratios of 2.646, 2.769, 2.824, and 2.852 respectively, compared to the E(4)/E(2) ratios of 2.000 for U(5) and 2.904 for X(5). Hints about nuclei showing this behaviour, as well as about potentials ...
A Tm{sup 3+}- Ho{sup 3+} -codoped single crystal of monoclinic BaY{sub 2}F{sub 8} has been characterized by means of high resolution FTIR spectroscopy in the wave number range 2000-24000 cm{sup -1} and in the temperature range 9-300 K. The energy level schemes of the two lanthanide ions as determined by the optical absorption spectra is presented, analyzed, and fitted within a single ion Hamiltonian model. The very small energy separation (about 0.6-1.6 cm{sup -1}) measured between the first and second sublevels of the ground state manifolds for both the ions is in line with the theoretical predictions. The impurity-phonon coupling is put into evidence by the thermally induced line shift and broadening, and by the detection of vibronic replicas of a few lines. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
A Tm"3"+- Ho"3"+ -codoped single crystal of monoclinic BaY_2F_8 has been characterized by means of high resolution FTIR spectroscopy in the wave number range 2000-24000 cm"-"1 and in the temperature range 9-300 K. The energy level schemes of the two lanthanide ions as determined by the optical absorption spectra is presented, analyzed, and fitted within a single ion Hamiltonian model. The very small energy separation (about 0.6-1.6 cm"-"1) measured between the first and second sublevels of the ground state manifolds for both the ions is in line with the theoretical predictions. The impurity-phonon coupling is put into evidence by the thermally induced line shift and broadening, and by the detection of vibronic replicas of a few lines. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
While dealing with molecular systems, it is highly advantageous to work with a basis set which has definite total spin and also belongs to a definite irreducible representation of its symmetry (point) group. But unfortunately, there hadn't been any general simple technique to deal with the problem, especially when molecule possesses non-Abelian point group symmetry. In a previous paper \\cite{sahoo}, we presented a general technique which is a hybrid method based on Valence Bond basis and the basis of z-component of the total spin. The technique is applicable to all types of point groups and is easy to implement on computer. We illustrated the power of the method by applying it to a molecular magnetic system. Here we extend the method to electronic systems and demonstrate this extended technique by applying it to a model icosahedral half-filled electronic system (12 sites). Reasons we took this model are, its a system with huge Hilbert space (dimension 1,778,966; and we were able to ...
This paper studies the way in which confinement leads to chiral symmetry breaking (CSB) through a gap equation. We argue that entropic effects cut off infrared singularities in the standard confining effective propagator $1/p^4$, which should be replaced by $1/(p^2+m^2)^2$ for a finite mass $m\\sim K_F/M(0)$ [$M(0)$ is the zero-momentum value of the running quark mass]. Extension of an old calculation of the author yields a specific estimate for $m$. This cutoff propagator shows semi-quantitatively two critical properties of confinement: 1) a negative contribution to the confining potential coming from entropic forces; 2) an infrared cutoff required by gauge invariance and CSB itself. Entropic effects lead to a proliferation of pion branches and a $\\bar{q}q$ condensate, and contribute a negative term $\\sim -K_F/M(0)$ to the effective pion Hamiltonian allowing for a massless pion in the presence of positive kinetic energy and string energy. The resulting gap ...
The detailed formulation for loop quantum cosmology (LQC) in the Bianchi I model with a scalar massless field has been constructed. In this paper, its effective dynamics is studied in two improved strategies for implementing the LQC discreteness corrections. Both schemes show that the big bang is replaced by the big bounces, which take place up to three times, once in each diagonal direction, when the area or volume scale factor approaches the critical values in the Planck regime measured by the reference of the scalar field momentum. These two strategies give different evolutions: In one scheme, the effective dynamics is independent of the choice of the finite sized cell prescribed to make Hamiltonian finite; in the other, the effective dynamics reacts to the macroscopic scales introduced by the boundary conditions. Both schemes reveal interesting symmetries of scaling, which are reminiscent of the relational interpretation of quantum mechanics and also suggest ...
Although B-spline techniques have been used to solve two-point boundary value problems with Dirac Hamiltonians for more than 20 years, the treatment of boundary conditions is still a matter of controversy. Spurious, non-physical, solutions are endemic when boundary conditions are not handled correctly. These pathological problems are absent when traditional finite difference methods are used as in computer packages such as GRASP. Accurate approximation using both finite differences and B-splines depends on controlling local approximation errors, and this common property suggests no a priori reason to suppose that B-spline algorithms should be more prone to generate spurious solutions. The relativistic Bloch operators of [24], when added to the Dirac differential operator, permit the construction of a self-adjoint differential operator for the two-point boundary value problem on a finite interval. Approximate solution of this problem exploiting the properties of ...
In the present dissertation, a hierarchical multiscale approach for modeling FePt nanoparticles by atomistic computer simulations is developed. By describing the interatomic interactions on different levels of sophistication, various time and length scales can be accessed. Methods range from static quantum-mechanic total-energy calculations of small periodic systems to simulations of whole particles over an extended time by using simple lattice Hamiltonians. By employing these methods, the energetic and thermodynamic stability of non-crystalline multiply twinned FePt nanoparticles is investigated. Subsequently, the thermodynamics of the order-disorder transition in FePt nanoparticles is analyzed, including the influence of particle size, composition and modified surface energies by different chemical surroundings. In order to identify processes that reduce or enhance the rate of transformation from the disordered to the ordered state, the kinetics of the ordering ...
In this review, we show how advances in the theory of magnetic pseudodifferential operators (magnetic $\\Psi$DO) can be put to good use in space-adiabatic perturbation theory (SAPT). As a particular example, we extend results of [PST03] to a more general class of magnetic fields: we consider a single particle moving in a periodic potential which is subjectd to a weak and slowly-varying electromagnetic field. In addition to the semiclassical parameter $\\eps \\ll 1$ which quantifies the separation of spatial scales, we explore the influence of additional parameters that allow us to selectively switch off the magnetic field. We find that even in the case of magnetic fields with components in $C_b^{\\infty}(\\R^d)$, e. g. for constant magnetic fields, the results of Panati, Spohn and Teufel hold, i.e. to each isolated family of Bloch bands, there exists an associated almost invariant subspace of $L^2(\\R^d)$ and an effective hamiltonian which generates the dynamics ...
We report the experimental and theoretical results on the anisotropies in the magnetic properties and x-ray absorption spectra of single-crystal LiFePO4. A mean-field theory is developed to explain the observed strong anisotropies in Lande g-factor, paramagnetic Curie temperature, and effective moment for LiFePO4 single crystals. The values of the in-plane nearest- and next-nearest-neighbor spin exchange (J1 and J2), interplane spin exchange (J{perpendicular}), and single-ion anisotropy (D), obtained recently from neutron scattering measurements, are used for calculating the Curie temperatures with the formulas derived from the mean-field Hamiltonian. It is found that the calculated Curie temperatures match well with that obtained by fitting the magnetic susceptibility curves to the modified Curie-Weiss law. For the polarized Fe K-edge x-ray absorption spectra of single-crystal LiFePO4, a different feature assignment for the 1s4p transition features is proposed and ...
The isostructural uranium monopnictides and monochalcogenides have become prototype systems in actinide research with respect to their unusual magnetic properties. We have investigated the origins in the electronic structure of the variation in magnetic behavior as the degree of 5f-electron localization changes from localized to itinerant on going up the pnictogen or chalcogen column, thus decreasing the U-U separation. We have applied a synthesis of: (1) A phenomenological theory of orbitally driven magnetic ordering which includes both the hybridization-induced and the RKKY exchange interactions on an equal footing, and (2) Ab initio electronic structure calculations, based on the linear-muffin-tin-orbital method, allowing a first-principles evaluation of the parameters entering the model Hamiltonian. We have investigated systematically characteristic trends and changes of the 5f-state resonance width, the hybridization potential, and the hybridization-induced ...
The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of electronic structure calculations is studied. The unconstrained functionals allow a straightforward application of conjugate gradients by removing the explicit orthonormality constraints on the quantum-mechanical wave functions. However, the removal of the constraints can lead to slow convergence, in particular when preconditioning is used. The convergence properties of two previously suggested energy functionals are analyzed, and a new functional is proposed, which unifies some of the advantages of the other functionals. A numerical example confirms the analysis.
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock scheme is established. The spherical harmonic content of the density function and ways to restore the spherical symmetry in a general open-shell case are treated. The evaluation of the density function is illustrated in a few examples. In the second part of the paper, atomic density functions are analyzed using quantum similarity measures. The comparison of atomic density functions is shown to be useful to obtain physical and chemical information. Finally, concepts from information theory are introduced and adopted for the comparison of density functions. In particular, based on the Kullback--Leibler form, a ...
An operator of FE-closure is introduced on the set of functions of a multivalued logic based on the systems of functional equations. It is proved that, for every k ? 2, the FE-closure operator generates a finite classification on the set P k of functions of k-valued logic. The least class in this classification is shown to be the class H k of all homogeneous functions. Also a series of corollaries are obtained concerning the finite FE-generating sets in the FE-closed classes.
This article examines the question of finding the best quadratic function to approximate a given function on an interval. The prototypical function considered is f(x) = ex. Two approaches are considered, one based on Taylor polynomial approximations at various points in the interval under consideration, the other based on the fact that three non-collinear points determine a unique quadratic function. Three different techniques for measuring the error in the approximations are considered.
Immunotoxicity encompasses both reduced and heightened immune function. Diverse chemicals can impair functioning of the immune system. Both monographs and books have been devoted to detailed descriptions...Full Text Available
It is shown that the available data on x, Q"2, and A dependence of nuclear structure functions and for their ratios (EMS effect) can be described in terms of the flucton model with rescaling of parton distributions in nuclei. The x, Q"2 and A dependence of nuclear structure functions in the cumulative range (x >1) is predicted.
Several central results of the method of structural formulae for some classes of analytic functions, which were known before for a disc and an annulus, are generalized to analytic functions in a finitely connected circular domain.
The authors’ objective was to analyze the impact of respiratory impairment on the risk of physical functional limitations among adults with chronic obstructive pulmonary disease (COPD)....Full Text Available
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On the basis of the resolvent of a simple differential operator, a method for finding approximations to continuous functions is constructed. In this method, both the approximated function and its approximations satisfy the given integral boundary condition.
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The functional gene and three intronless pseudogenes for human triosephosphate isomerase were isolated from a recombinant DNA library and characterized in detail. The functional gene spans 3.5 kilobase...Full Text Available
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The Office of Civilian Radioactive Waste Management (OCRWM) is executing a plan for improvement of the United States Nuclear Waste Management Program. As part of the plan, OCRWM is performing a systems engineering analysis of both the physical system, i.e., the Nuclear Waste Management System (NWMS), and the programmatic functions that must be accomplished to bring the physical system into being. The functional analysis effort is being performed by two separate teams working in parallel, one of which addresses the physical system functions and the other the programmatic functions. This paper presents information on the analysis of the programmatic functions.
A representation of tensors and spinors at a point of space-time as spin and conformally weighted functions on the unit sphere is derived. Methods for performing algebraic operations on tensors and spinors in this representation are discussed. (author).
Prokaryotic genomes can be annotated based on their structural, operational, and functional properties. These annotations provide the pivotal scaffold for understanding cellular functions on a genome-scale,...Full Text Available
... Those functions are fundamental routines to build a power model for more complex circuits or functional blocks. ... 21 of 54 6. Memory Power Model ...
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The A-dependence of the nuclear structure functions is described rather well within the framework of the quark-parton-flucton model of nucleus. 16 refs. (author).
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We briefly discuss the transcendental constants generated through the #epsilon# expansion of generalized hypergeometric functions and their interrelation with the 'sixth root of unity.'
We show that the generating function of all amplitudes with N twisted and M untwisted states, i.e. the Reggeon vertex for magnetized branes on R^2 can be computed once the correlator of N non excited twisted states and the corresponding Green function are known and we give an explicit expression as a functional of the these objects
An automatic data-smoothing algorithm for data from digital oscilloscopes is described. The algorithm adjusts the bandwidth of the filtering as a function of time to provide minimum mean squared error at each time. It produces an estimate of the root-mean-square error as a function of time and does so without any statistical assumptions about the unknown signal. The algorithm is based on least-squares fitting to the data of cubic spline functions.
The generating functional in which the residual gauge freedom has been broken is related to the conventional generating functional for QED in arbitrary dimension. Closed expressions which relate ordinary N-point Green functions to N-point Green functions in the different gauges are derived. The leading logarithmic behaviour of the electron propagator in three dimensions is thus obtained. It is argued that one should not ascribe much importance to the infrared behaviour of the fermion propagator in the context of confinement.
We discuss three distinct topics of independent interest; one in enumerative combinatorics, one in symmetric function theory, and one in algebraic geometry. The topic in enumerative combinatorics concerns a q-analog of a generalization of the Eulerian polynomials, the one in symmetric function theory deals with a refinement of the chromatic symmetric functions of Stanley, and the one in algebraic geometry deals with Tymoczko's representation of the symmetric group on the cohomology of the regular semisimple Hessenberg variety of type A. Our purpose is to explore some remarkable connections between these topics.
Typically, point forecasting methods are compared and assessed by means of an error measure or scoring function, such as the absolute error or the squared error. The individual scores are then averaged over forecast cases, to result in a summary measure of the predictive performance, such as the mean absolute error or the (root) mean squared error. I demonstrate that this common practice can lead to grossly misguided inferences, unless the scoring function and the forecasting task are carefully matched. Effective point forecasting requires that the scoring function be specified ex ante, or that the forecaster receives a directive in the form of a statistical functional, such as the mean or a quantile of the predictive distribution. If the scoring function is specified ex ante, the forecaster can issue the optimal point forecast, namely, the Bayes rule. If the forecaster receives a ...
Hybrid density functionals, which replaces a fraction of a density functional theory exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of ?-Pu. The fractions of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrids functionals with HF exchange amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization or itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization increasing ...
Hybrid density functionals, which replace a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of ?-Pu. The fractions of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrid functionals with HF exchanges amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization or itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization ...
Hybrid density functionals, which replace a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of #delta#-Pu. The fraction of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to the pure PBE functional, the lattice constants expanded with respect to the experimental value when the PBE-HF hybrid functionals were applied. For pure PBE and hybrid functionals with HF exchanges amounts of 25% and 40%, the ground state structure was anti-ferromagnetic, while for 55% HF contribution the ground state was non-magnetic. The 5f electrons tend to exhibit slight delocalization of itinerancy for the pure PBE functional and well-defined localization for the hybrid functionals, with the degree of 5f electron localization ...
In the last two years, the VDMA work group 'Functional security' compiled a qualitative and quantitative procedure for the determination and evaluation of turbo-machine specific risks. With the calibrated risk graph for turbo-machines the requirements (Safety Integrity Level SIL) to the protective functions for turbo-machines (steam turbines, gas turbines, generators and compressors) were determined. With consideration of the legislation, the work group compiled a recommendation for the renewal and/or reconstruction of protective functions with old facilities.
Transdifferentiation of an individual's own cells into functional differentiated cells to replace an organ's lost function would be a personalized approach to therapeutics. In this two part series, we will describe the progress toward establishing functional transdifferentiated adrenal cortical cells. In this article (Part 1), we describe adrenal development and function, and discuss genes involved in these processess and selected for use in our pilot studies of transdifferentiation that are presented in the second article (Part 2).
Lanthanide-ion doped oxide nanoparticles were functionalized for use as fluorescent biological labels. These nanoparticles are synthesized directly in water which facilitates their functionalization, and are very photostable without emission intermittency. Nanoparticles functionalized with guanidinium groups act as artificial toxins and specifically target sodium channels. They are individually detectable in cardiac myocytes, revealing a heterogeneous distribution of sodium channels. Functionalized oxide nanoparticles appear as a novel tool particularly well adapted to long-term single-molecule tracking.
We present accurate tight-binding parametrizations of the first-principles augmented-plane-wave or linear-augmented-plane-wave band structures of LaCuO_3, La_2CuO_4, Ba_2CuO_4, and the high-temperature superconductor YBa_2Cu_3O_7. We discuss the methodology and efficient application of these fits, including as an example our tight-binding coherent-potential-approximation (CPA) calculations of the effects of disorder on the electronic structure of La/sub 2-//sub x/Ba/sub x/CuO/sub 4-//sub y/. Our CPA calculations support the hypothesis of a rigid-band lowering of the Fermi level for La/sub 2-//sub x/Ba/sub x/CuO_4, enhancing the density of states there. However, for La_2BaCuO/sub 4-//sub y/ they yield the interesting result that oxygen vacancies also lower E/sub F/ and raise N(E/sub F/). This is a significant result for the theory of superconductivity in these materials. In addition to CPA calculations, our parametrizations of the band structures should prove to be a useful tool for ...
Full text: In case of lanthanide (Ln) compounds the bis(trimethylsilyl)amido (btmsa) ligand is considered as a steric and electronic equivalent of the bis(trimethylsilyl)methanido (btmsm) group . Because of their extreme air and moisture sensitivity the chemistry of Ln(btmsm)_3 is very poor, whereas that of comparatively stable Ln(btmsa)_3 is much more developed. As we wish to extend the chemistry of Ln(btmsm)_3 and plan to derive and to parameterize the crystal field (CF) splitting patterns of the target molecules, it is recommended to study in advance the electronic structures of the corresponding compounds derived from Ln(btmsa)_3 . Beside (btmsa)_3 Nd(m-Cl)Li(THF)_3 a number of mono base adducts [(btmsa)_3 Ln.B] with sterically less demanding bases such as OPPh_3 , NCtBu or CNtBu have been described and were partly structurally characterized. Considering only the immediately coordinating atoms, the effective CF is of C_3_v symmetry. According to recent spectroscopic investigations, ...
The detailed features of the calculated energy-level schemes and of the single-particle, orbit-occupancy properties of the low-lying levels of the N=50 isotones "8"0Zn, "8"1Ga, "8"2Ge, "8"3As, "8"4Se, "8"5Br, "8"6Kr, and "8"7Rb are presented and discussed. These results are obtained with a new effective Hamiltonian operator obtained empirically from an iterative fit to experimental energies taken from all experimentally studied (A=82--96) N=50 nuclei. The model space for the calculations consists of active 0f/sub 5/2/, 1p/sub 3/2/, 1p/sub 1/2/, and 0g/sub 9/2/ proton orbits relative to a nominal "7"8Ni core. This space is truncated internally by restricting the number of particles excited from the negative-parity orbits into the g/sub 9/2/ orbit to be no greater than four. The typical structures predicted for these lighter N=50 isotones are found to be dominated by well-mixed combinations of fp-orbit configurations, with the g/sub 9/2/ orbit playing a minor role in ...
The detailed features of the calculated energy-level schemes and of thesingle-particle, orbit-occupancy properties of the low-lying levels of the/ital N/=50 isotones /sup 80/Zn, /sup 81/Ga,/sup 82/Ge, /sup 83/As, /sup 84/Se,/sup 85/Br, /sup 86/Kr, and /sup 87/Rb arepresented and discussed. These results are obtained with a new effectiveHamiltonian operator obtained empirically from an iterative fit to experimentalenergies taken from all experimentally studied (/ital A/=82--96)/ital N/=50 nuclei. The model space for the calculations consists ofactive 0/ital f//sub 5/2/, 1/ital p//sub 3/2/,1/ital p//sub 1/2/, and 0/ital g//sub 9/2/ proton orbits relativeto a nominal /sup 78/Ni core. This space is truncated internally byrestricting the number of particles excited from the negative-parity orbitsinto the /ital g//sub 9/2/ orbit to be no greater than four. The typicalstructures predicted for these lighter /ital N/=50 isotones are found tobe dominated by well-mixed ...
Dysprosium ion doped fluorophosphate glasses with compositions of PKMAFDy: (56-x/2) P2O5+17K2O+8Al2O3+(15-x/2)MgO+4AlF3+xDy2O3 (x=0.01, 0.05, 0.1, 1.0 and 2.0 mol%) have been prepared by melt quenching technique and are characterized by optical absorption, emission spectra and fluorescence lifetime measurements. The observed bands in the absorption spectrum are analysed by using free-ion Hamiltonian (HFI) model. The Judd-Ofelt (JO) analysis has been performed and the intensity parameters (??, ?=2, 4, 6) have been evaluated that are used to predict radiative properties. From emission spectra, the effective bandwidth (??eff) and the stimulated emission cross-section (?(?p)) were evaluated. The fluorescence decay from the 4F9/2 level of Dy3+ ions have been measured by monitoring the intense 4F9/2#->#6H13/2 transition (573 nm). The lifetimes (?) are found to decrease with increasing concentration due to concentration quenching. The decay curves are single ...
An analysis of the energy level structure of Cr{sup 3+} ions in Cs{sub 2}NaAlF{sub 6} crystal is performed using the exchange charge model (ECM) together with the crystal field analysis/microscopic spin Hamiltonian (CFA/MSH) computer package. Utilizing the crystal structure data, our approach enables modelling of the crystal field parameters (CFPs) and thus the energy level structure for Cr{sup 3+} ions at the two crystallographically inequivalent sites in Cs{sub 2}NaAlF{sub 6}. Using the ECM initial adjustment procedure, the CFPs are calculated in the crystallographic axis system centred at the Cr{sup 3+} ion at each site. Additionally the CFPs are also calculated using the superposition model (SPM). The ECM and SPM predicted CFP values match very well. Consideration of the symmetry aspects for the so-obtained CFP datasets reveals that the latter axis system matches the symmetry-adapted axis system related directly to the six Cr-F bonds well. Using the ECM ...
An analysis of the energy level structure of Cr3+ ions in Cs2NaAlF6 crystal is performed using the exchange charge model (ECM) together with the crystal field analysis/microscopic spin Hamiltonian (CFA/MSH) computer package. Utilizing the crystal structure data, our approach enables modelling of the crystal field parameters (CFPs) and thus the energy level structure for Cr3+ ions at the two crystallographically inequivalent sites in Cs2NaAlF6. Using the ECM initial adjustment procedure, the CFPs are calculated in the crystallographic axis system centred at the Cr3+ ion at each site. Additionally the CFPs are also calculated using the superposition model (SPM). The ECM and SPM predicted CFP values match very well. Consideration of the symmetry aspects for the so-obtained CFP datasets reveals that the latter axis system matches the symmetry-adapted axis system related directly to the six Cr-F bonds well. Using the ECM predicted CFPs as an input for the CFA/MSH ...
RooStats is a project to create advanced statistical tools required for the analysis of LHC data, with emphasis on discoveries, confidence intervals, and combined measurements. The idea is to provide the major statistical techniques as a set of C++ classes with coherent interfaces, which can be used on arbitrary model and datasets in a common way. The classes are built on top of RooFit, which provides a very convenient functionality for modeling the probability density functions or the likelihood functions, required as inputs for any statistical technique. Furthermore, RooFit provides the functionality for easily creating models, for analysis combination and for digital publication of the likelihood function and the data. We will present in detail the design and the implementation of the different statistical methods of RooStats. These include various classes for interval estimation ...
One of the most common types of functions in mathematics, physics, and engineering is a sum of products, sometimes called a partition function. After "normalization," a sum of products has a natural graphical representation, called a normal factor graph (NFG), in which vertices represent factors, edges represent internal variables, and half-edges represent the external variables of the partition function. In physics, so-called trace diagrams share similar features. We believe that the conceptual framework of representing sums of products as partition functions of NFGs is an important and intuitive paradigm that, surprisingly, does not seem to have been introduced explicitly in the previous factor graph literature. Of particular interest are NFG modifications that leave the partition function invariant. A simple subclass of such NFG modifications offers a unifying view of the Fourier ...
A relationship between partial derivatives of the associated Legendre function of the first kind with respect to its degree, Formula Not Shown , and to its order, Formula Not Shown , is established for Formula Not Shown . This relationship is used to deduce four new closed-form representations of Formula Not Shown from those found recently for Formula Not Shown by the author [R. Szmytkowski, On the derivative of the associated Legendre function of the first kind of integer degree with respect to its order (with applications to the construction of the associated Legendre function of the second kind of integer degree and order), J. Math. Chem. 46 (2009) 231]. Several new expressions for the associated Legendre function of the second kind of integer degree and order, Formula Not Shown , suita...
Abstract Introduction.- There are no studies on the sexual function of male patients with Behet's disease (BD), but it is probable that male sexual dysfunction may be seen in this chronic condition. Aim.- The aim of this study was to assess the effect of BD on male sexual function and psychiatric status, and to examine the relationship between sexual function and depression in this population. Methods.- Patients with a diagnosis of BD for at least one year were included in the study. The patients' age, educational level, and duration of disease were recorded. A healthy control group was selected with highly similar characteristics to the patient group. The sexual functions of the patient and the control groups were assessed using the International Index of Erectile Functions (IIEF), and th...
In this Ph.D. thesis a model for graphene in presence of quantized electromagnetic interactions is introduced. The zero and low temperature properties of the model are studied using rigorous renormalization group methods and lattice Ward identities. In particular, it is shown that, at all orders in renormalized perturbation theory, the Schwinger functions and the response functions decay with interaction dependent anomalous exponents. Regarding the 2-point Schwinger function, the wave function renormalization diverges in the infrared limit, while the effective Fermi velocity flows to the speed of light. Concerning the response functions, those associated to a Kekul\\'e distortion of the honeycomb lattice and to a charge density wave instability are enhanced by the electromagnetic electron-electron interactions (their scaling in real space is depressed), while the lowest order ...
A critical research priority for our field is to develop treatments that enhance cognitive functioning in schizophrenia and thereby attenuate the functional losses associated with the illness. In this...Full Text Available
PurposeWe evaluated the effects of surgery for rectal cancer on postoperative voiding and sexual function over the course of time.Materials and MethodsData...Full Text Available
Functioning adrenocortical oncocytomas are extremely rare and most reported patients are 40-60 yr of age. To our knowledge, only 2 cases of functioning adrenocortical oncocytomas have been reported...Full Text Available
We use functional integral techniques to calculate the scattering amplitude for four open off-shell tachyons in Witten's string field theory and show that the residues of the first three poles agree with those obtained using oscillator methods. (orig.).
Altered structure, and hence function, of cellular macromolecules caused by oxidation can contribute to loss of physiological function with age. Here, we tested whether the lifespan of bats, which generally...Full Text Available
The functional outcome after stroke is unpredictable; it is not accurately predicted by clinical pictures upon hospital admission. The presence of apoptotic neurons in the ischemic penumbra and perihematoma...Full Text Available
This study describes procedures and outcomes in a functional analysis of problem behavior of 2 public school students. For a 13-year-old honors student, bizarre tacts (labeled as psychotic speech by...Full Text Available
Few studies have examined the association between sex hormone serum levels, erectile function, and sex drive. Using data from the Olmsted County Study of Urinary Symptoms and Health Status among...Full Text Available
Peptide toxins with high affinity, divergent pharmacological functions, and isoform-specific selectivity are powerful tools for investigating the structure-function relationships of voltage-gated...Full Text Available
The affinity and temporal course of functional fields in middle and posterior superior temporal cortex for the categorization of complex sounds was examined using functional magnetic resonance imaging...Full Text Available
Promoters are important regulatory elements that contain the necessary sequence features for cells to initiate transcription. To functionally characterize a large set of human promoters, we measured...Full Text Available
We use functional integral techniques to calculate the scattering amplitude for four open off-shell tachyons in Witten's string field theory and show that the residues of the first three poles agree with those obtained using oscillator methods.
Functional gastrointestinal disorders (FGIDs) represent a common and important class of disorders within gastroenterology. RomeI, the first edition was published in 1994, with symptom-based diagnostic...Full Text Available
ObjectivesThe updated Rome III criteria for pediatric functional gastrointestinal disorders (FGIDs) include new FGID categories and changes to the Rome II criteria...Full Text Available
BackgroundIn β-thalassemia, profound anemia and severe hemosiderosis cause functional and physiological abnormalities in various organ systems. In recent years, there have...Full Text Available
ObjectiveThis study assessed the relationship between multiple indicators of ‘real-world’ functioning and scores on a brief performance-based measure...Full Text Available
Atrial fibrillation (AF) is common in end-stage renal disease (ESRD), but the relationship between more modest decrements in kidney function or albuminuria with AF is uncertain. Among 956 outpatients...Full Text Available
BackgroundTo assess the relationship between improved regional and global myocardial function in patients with ischemic cardiomyopathy in response to β-blocker therapy or...Full Text Available
BackgroundFunctional Near-Infrared Spectroscope (fNIRs) is one of the latest technologies which utilize light in the near-infrared range to determine brain activities. Near-infrared...Full Text Available
To evaluate whether children with and without autism could exhibit (a) functional equivalence in the course of yoked repeated-reversal training and (b) reversal learning set, 6 children, in...Full Text Available
BackgroundBaculovirus, which has a width of 40 nm and a length of 250-300 nm, can display functional peptides, receptors and antigens on its surface by their fusion with a baculovirus...Full Text Available
Pulmonary function tests were performed on seven adult dairy cows with an expanded lung field (ExLF) and the results were compared to the values from seven cows with normal lung fields. The cows with...Full Text Available
BackgroundIrritable bowel syndrome (IBS) and functional dyspepsia (FD) show considerable overlap and are both associated with psychiatric comorbidity. The present study aimed to...Full Text Available
SUMMARYSmall bowel epithelium is at the frontline of intestinal barrier function. Restitution is considered to be the major determinant of epithelial repair as function recovers...Full Text Available
ObjectiveTo measure self-reported physical and mental functioning and associated clinical features at study entry in 3 ethnic groups with systemic sclerosis (SSc).Full Text Available
ObjectiveTo examine the longitudinal relationship between depressive symptoms at study entry (T1) on pain intensity (PI) and functional disability over a 1-year period...Full Text Available
The intercalated disk (ID) is a complex structure that electromechanically couples adjoining cardiac myocytes into a functional syncitium. The integrity of the disk is essential for normal cardiac function,...Full Text Available
IntroductionIn the last few years, various studies have underlined a correlation between thyroid function and male sexual function, hypothesizing a direct action of thyroid hormones...Full Text Available
The majority of diseases in the retina are caused by genetic mutations affecting the development and function of photoreceptor cells. The transcriptional networks directing these processes are regulated...Full Text Available
The purpose of this paper is to present the extended definitions and characterizations of the classical notions of APN and maximum nonlinear Boolean functions to deal with the case of mappings from a finite group K to another one N with the possibility that one or both groups are non-Abelian.
A number of studies have examined the functional roles of individual muscles during normal walking, but few studies have examined which are the primary muscles that respond to changes in external...Full Text Available
Oxidative stress occurs when the level of prooxidants exceeds the level of antioxidants in cells resulting in oxidation of cellular components and consequent loss of cellular function. Oxidative...Full Text Available
Despite the availability of dozens of animal genome sequences, two key questions remain unanswered: First, what fraction of any species' genome confers biological function, and second, are apparent...Full Text Available
Sirt1 (member of the sirtuin family) is a nicotinamide adenosine dinucleotide (NAD)-dependent deacetylase that removes acetyl groups from various proteins. Sirt1 performs a wide variety of functions...Full Text Available
The interior of 237 nm spherical vinylsilsesquioxane nanoparticles has been covalently modified and their surface functionalized under mild conditions to yield a novel type of hybrid silsesquioxane...Full Text Available
In this study, we aimed to demonstrate whether spontaneous fluctuations in the blood oxygen level dependent (BOLD) signal derived from resting state functional magnetic resonance imaging (fMRI) reflect...Full Text Available
A unique antibacterial peptide derivative found in immune honeybee lymph, apidaecin 1b (AP1), was randomly mutagenized and characterized by a newly established system to analyze in vivo its structure-function...Full Text Available
This volume contains the proceedings of a symposium entitled In Vivo Imaging of Neurotransmitter Function in Brain, Heart, and Tumors'' held August 24--25, 1990 in Montreal Canada. The six individual papers contained herein are separately abstracted and indexed for the database.
OBJECTIVE: To assess the motor function of the left, supposedly unaffected, limbs of patients with an acute right vascular hemiplegia. METHODS: Fifteen patients with an acute vascular right hemiplegia...Full Text Available
This study investigated the impact of lifelong sedentariness on skeletal muscle mass and mitochondrial function. Thirty C57BL/6 strain mice (2 months) were randomly divided into three groups (young-Y;...Full Text Available
Epigenetic remodeling is a hallmark of cancer, with the frequent acquisition of de novo DNA methylation in CpG islands. However, the functional relevance of de novo...Full Text Available
Inactivation of the RB tumor suppressor and activation of the MYC family of oncogenes are frequent events in a large spectrum of human cancers. Loss of RB function and MYC activation are thought to...Full Text Available
The functional and thermodynamic characteristics of the ubiquinolcytochrome (Cyt) c oxidoreductase in a Cyt b/c1-enriched fraction (defined...Full Text Available
We study fluctuation properties of strength function phenomena by employing a quantum mechanical model where a single parent state couples with a large number of background states. The background system is devised in such a way that the classical dynamics of the system may show a regular, an irregular, or a chaotic character as a function of a single parameter. The coupling of the parent state to the background states produces a fragmentation of the parent state, giving rise to a strength function phenomenon. We study various measures of the strength function that characterize its bulk structure or fluctuation properties. They include energy moments, strength distribution, fractal dimensions of the strength function, and Fourier transform of the autocorrelation function. Some of these measures, such as strength distribution or Fourier transform of the ...
ContextFatigue is the most common sequela among non-small cell lung cancer (NSCLC) survivors 1–6 years post-treatment and is associated with functional limitations.Full Text Available
AIM: To identify a method for efficient large-scale purification of functional hepatitis B virus polymerase (HBV-Pol) without addition of cellular factors.METHODS: Full-length HBV-Pol (843 amino...Full Text Available
Human apurinic/apyrimidinic endonuclease (hApe1) encodes two important functional activities: an essential base excision repair (BER) activity and a redox activity that regulates expression...Full Text Available
Background/Objective:Reports in the literature suggest that administration of intrathecal baclofen to control spasticity may have deleterious effects on erectile function...Full Text Available
BackgroundSupplementation of nutritional deficiencies helps to improve immune function and resistance to infections in malnourished subjects. However, the suggested benefits of dietary...Full Text Available
BackgroundSexual function is impaired in women with inflammatory bowel disease (IBD) as compared to normal controls. We examined disease specific determinants of different aspects...Full Text Available
Cd36 is a small-molecular-weight integral membrane protein expressed in a diverse, but select, range of cell types. It has an equally diverse range of ligands and physiological functions, which has...Full Text Available
We evaluated a trial-based approach to conducting functional analyses in classroom settings. Ten students referred for problem behavior were exposed to a series of assessment trials, which were interspersed...Full Text Available
The neuromodulatory function of dopamine (DA) is an inherent feature of nervous systems of all animals. To learn more about the function of neural DA in Drosophila, we generated mutant...Full Text Available
An attempt is made to generalize the spaces of numbers and functions in order to consider certain problems in quantum mechanics, especially in the cases, where wave functions appear which do not belong to the Hilbert space L"2. Often the Soboljev - Schwartz distributions are used but they are not always the appropriate tool because they cannot be multiplied. A modification of the definition of generalized functions PSI(x vector) is proposed by particular conditions. Such conditions imposed on the wave function of a free particle seems to be the most natural by means of physics. It appears, however, that for all spaces with a real norm these conditions are contradictory. This implies together with the extension of the space of functions, an extension of the space of numbers with so called asymptotic numbers A. The four algebraic operations - addition, subtraction, multiplication and ...
Background and aims: Serotonin (5-hydroxtryptamine, 5-HT) is an important factor in gut function, playing key roles in intestinal peristalsis and secretion, and in sensory...Full Text Available
Evaluating the systolic function of the left ventricle (LV) is important in the hemodynamic management of the critically ill patients with circulatory failure. Echocardiography is considered the standard...Full Text Available
Calcium ions represent universal second messengers within neuronal cells integrating multiple cellular functions, such as release of neurotransmitters, gene expression, proliferation, excitability,...Full Text Available
The function of the hyolingual complex in three odontocete species was investigated to compare adaptations of divergent feeding strategies, suction and ram feeding. Pygmy and dwarf sperm whales, members...Full Text Available
Developing cortex generates endogenous activity that modulates the formation of functional units, but how this activity is altered to support mature function is poorly understood. Using recordings...Full Text Available
of increasing numbers of vortices as a function of the thickness. Vortices are these whirlpool shaped structures. They are interesting because they come paired with...
... counseling, some training, and assure the general health and welfare of the command. ... publications, promotions, OERs/NCOER's (Officer Efficiency ...
... Although other authors had made cross-spectral density measurements, Corcos pointed to the importance of this function as indicative of the true ...
Developed is a simple method alloing one to determine the k-loop coefficient of #beta# function in gauge theories provided the operator expansion is constructed in (k-1) loop for certain two-point functions. The calculation of the two-loop coefficient of the Gell-Mann-Low function becomes trival - it reduces to a few algebraic operations with expressions which are already known. As an example spinor, scalar and supersymmetric electrodynamics are considered. Although the corresponding results for #beta#"("2") are known in the literature, both the method of the calculations and some points referring to the construction of the operator expansion are novel.
Bhabha scattering is one of the processes at the ILC where high precision data will be expected. The complete NNLO corrections include radiative loop corrections, with contributions from Feynman diagrams with five external legs. We take these diagrams as an example and discuss several features of the evaluation of pentagon diagrams. The tensor functions are usually reduced to simpler scalar functions. Here we study, as an alternative, the application of Mellin-Barnes representations to 5-point functions. There is no evidence for an improved numerical evaluation of their finite, physical parts. However, the approach gives interesting insights into the treatment of the IR- singularities. (orig.)
Atomic L- and M-shell ionization cross sections by protons have been calculated in the plane-wave Born approximation for /sub 79/Au and /sub 92/U with incident energy from 0.1 to 3 MeV with use of relativistic and nonrelativistic Hartree-Slater wave functions. These results are compared with those from the screened hydrogenic model to study the effects of relativity and wave functions. The relativistic and wave-function effects are found to operate in opposite directions. For M/sub 1,2,3/-subshell cross sections, severe cancellations occur between these two factors.
The effects on reproductive functions of feeding adult rhesus monkeys on a diet of irradiated wheat flour and potato was investigated. Wheat flour and potatoes were exposed to 75 000 and 10 000 rad, respectively, of #gamma#-irradiation and then fed to the animals. Various parameters of reproductive function were compared with those of animals fed on unirradiated food. These were: external changes in the reproductive organs, menstrual cycle, vaginal cytology, assay of urinary hormones (oestrogens and pregnanediol), and post-mortem histopathological examination of the reproductive organs. At the end of 3 months, the experimental and control animals behaved similarly with regard to their reproductive functions. (author).
A theory of the asymptotic functions for the case of many variables is presented. It is shown that the class F(R"N) of these generalized functions is closed in respect to the linear algebraic and analytic operations, multiplication as well as a set of linear and polynomial changes of the variables. The existence in F(R"N) of analogues (consistent with the linear operations) of the Schwartz distributions with point support is proved. In terms of these analogues, some formulae for singular products and changes of variables of the Dirac #delta#-function and its derivatives #delta#"("i")(x), x is an element of R"N, are given. (author). 14 refs.
The International Index of Erectile Function is a well-worded and psychometrically valid self-report questionnaire widely used as the standard for the evaluation of male sexual function. However, some conceptual and statistical problems arise when using the measure with men who are not sexually active. These problems are illustrated using 2 empirical examples, and the authors provide recommended solutions to further strengthen the efficacy and validity of this measure.
In this paper, certain linear operators defined on $p$-valent analytic functions have been unified and for them some subordination and superordination results as well as the corresponding sandwich type results are obtained. A related integral transform is discussed and sufficient conditions for functions in different classes have been obtained.
Let X and W be two sets. We introduce and study the subdifferential of an extended real valued function defined on X at a point, with respect to a duality from the set of functions on X into the set of functions on W (by a duality we mean a mapping transforming infima into suprema). We also consider some particular cases as, e.g., when the duality is a (Fenchel-Moreau) conjugation.
It is shown that the available experimental data on the x, Q/sup 2/, and A dependences of the structure functions of nuclei and their ratios (the EMC effect) can be described by the flucton model with rescaling of the parton distributions in nuclei. The x, Q/sup 2/, and A dependence of the nuclear structure functions in the cumulative region (x>1) is predicted.
It is shown that the available experimental data on the x, Q"2, and A dependences of the structure functions of nuclei and their ratios (the EMC effect) can be described by the flucton model with rescaling of the parton distributions in nuclei. The x, Q"2, and A dependence of the nuclear structure functions in the cumulative region (x>1) is predicted.
We review the physics of structure functions at low Q{sup 2}, focusing on the phenomenon of quark-hadron duality and the resonance-scaling transition, both phenomenologically and in the context of quark models. We also present a new implementation of target mass corrections to nucleon structure functions which, unlike existing treatments, has the correct kinematic threshold behavior at finite Q{sup 2} in the x -> 1 limit.
The transfer function concept is well known as an additional method to evaluate the impulse test of power transformers in the test laboratory. Another application for the transfer function method is monitoring of transformers in service. Thereby, Off-line and On-line monitoring can be realized. Both kinds of monitoring are demonstrated with on-site measurements on a power transformer in service.
To determine the transient response of linear and time-invariant transmission systems which are only described for discret frequencies, it is possible to find a good functional approximation by means of the generalized impulse method, combined with the most important natural spline-interpolation functions of the first and the third degree. This procedure has been applied to calculate the step response of the transient behaviour of the zero-sequence impedance system of the high voltage transmission line.
The gauge-invariant correlation function for the Yang-Mills field strengths is shown to admit a symmetric decomposition into electric and magnetic components. The spectral weights are seen to obey a sum rule of the superconvergence type, owing to asymptotic freedom. The close relation between the dielectric function, electric-magnetic duality, and the algebra of generalized Chern-Simons charges is illustrated for the linearized Yang-Mills-Higgs system.
Transit time, the time from bridgewire burst until breakout of detonation from the output pellet of an exploding bridgewire detonator, was measured as a function of burst current. From this data, in conjunction with known equations for run distance versus pressure, unreacted explosive Hugoniots, and detonation properties of the initial pressing pellet, the run distance in the initial pressing explosive pellet and shock pressure from the exploding bridgewire were determined, both as a function of burst current.
Numerous studies have documented the general toxicity of the polychlorinated biphenyls (PCBs) and a sizeable literature has accumulated concerning the toxic effects of PCBs on a variety of homeostatic systems. However, current information regarding the effects of PCBs on rhythmic endocrine function is quite limited. Thus, the present study was undertaken to determine whether circadian periodicity in pituitary-adrenal function is affected by exposure to PCBs.
We discuss the calculation of two-point three-loop functions with an arbitrary number of massive propagators and one large external momentum. The relevant subdiagrams are generated automatically. The resulting massless two-point integrals and massive tadpoles are transformed on-line to FORM-expressions ready to be used by existing FORM packages which calculate them analytically. As an example we compute the quartic mass corrections to the photon polarization function. (orig.).
Using the complex Kohn method, we have calculated variational values of phase shifts and the annihilation parameter, Z_{eff}, for the elastic scattering of positrons by molecular hydrogen. Our results are sensitive to small changes in the accuracy of the wave function representing the target hydrogen molecule. We have developed a systematic approach to demonstrate that, at low positron energies, there are particular forms of the Kohn trial wave function for which the results of variational calculations are not reliable, even when the target wave function accounts for as much as 96.8% of the correlation energy of H_{2}. We find that reliable results can be recovered if our calculations are extended to admit more sophisticated target wave functions accounting for 99.7% of the correlation energy. Remaining discrepancies between theory and experiment are briefly discussed.
Three adolescents (ages 14-17) with emotional and behavioral disorders displayed chronic disruptive behavior in their self-contained classrooms at a self-contained alternative school. A descriptive functional behavioral assessment was conducted for each student. Data from file review, structured interviews, and direct observations were used to identify the functions of their disruptive behaviors. Then, function-based interventions were systematically constructed for each student and implemented for an extended period (nearly 6 weeks) within the most problematic situation in their classrooms. The interventions improved each student's behavior and the effects maintained during follow-up and generalized to instruction in a nonintervention classroom. Social validity data comparing the interventions to baseline practices revealed the function-based intervention had moderately higher social validity among ...
The structural, electronic and optical properties of ZnX and CdX (X = Se, Te and S) are studied using density functional theory by the Wien2k package. The energy band gap, real and imaginary parts of the dielectric function, energy loss function, optical absorption coefficient and reflectivity spectra of these compounds are calculated. The Engel-Vosko approach improves the energy band gaps of ZnX and CdX compounds. The calculated optical parameters are in good agreement with available experimental results, particularly in the Engel-Vosko approach. Furthermore the effect of hydrostatic pressure on the energy band gap, the real and imaginary parts of the dielectric function of these compounds is studied. The first and second order pressure coefficient for the energy band gaps, the static dielectric function and the static reflectivity spectra are calculated.
An approximate method of calculating the radius of thawing around an injection well is presented. The method is based on the assumption that for a cylindrical system the position of the phase interface in the Stefan problem can be approximated through two functions: one function determines the position of the melting-temperature isotherm in the problem without phase transitions and the second function does not depend on time. The adjusted heating time concept was used to describe the first function. The second function is a known analytical relationship and is expressed in terms of ice content, thermal properties of thawed/frozen formations, formation temperature and the temperature of the injected fluid. Simple approximate formulae are suggested to estimate the duration of the freezeback period. To verify the proposed formulae, the results of numerical solutions were used. An ...
In this work we investigate the multivariate statistical description of the matter distribution in the nonlinear regime. We introduce the multivariate Edgeworth expansion of the lognormal distribution to model the cosmological matter field. Such a technique could be useful to generate and reconstruct three-dimensional nonlinear cosmological density fields with the information of higher order correlation functions. We explicitly calculate the expansion up to third order in perturbation theory making use of the multivariate Hermite polynomials up to sixth order. The probability distribution function for the matter field includes at this level the two-point, the three-point and the four-point correlation functions. We use the hierarchical model to formulate the higher order correlation functions based on combinations of the two-point correlation function. This permits us to find ...
The effects of group structures and weighting functions on neutron penetration through a thick Na-Fe geometry are studied. The recommended broad-group (61-neutron/23-gamma-ray) and few-group (22-neutron/10-gamma-ray) structures are tailored to the sodium and iron resonances, windows, and capture gamma-ray spectra. The best weighting functions are shown to be fine-group fluxes selected from a few key locations in the geometry. These group structures and weighting functions, relative to existing group structures and conventional weighting functions, improve the accuracy of the computed 61-neutron-group Bonner ball responses by up to one hundred percent and of the computed 22-neutron-group results by up to six hundred percent.
The notion of group entropy is proposed. It enables to unify and generalize many different definitions of entropy known in the literature, as those of Boltzmann-Gibbs, Tsallis, Abe and Kaniadakis. Other new entropic functionals are presented, related to nontrivial correlation laws characterizing universality classes of systems out of equilibrium, when the dynamics is weakly chaotic. The associated thermostatistics are discussed. The mathematical structure underlying our construction is that of formal group theory, which provides the general structure of the correlations among particles and dictates the associated entropic functionals. As an example of application, the role of group entropies in information theory is illustrated and generalizations of the Kullback-Leibler divergence are proposed. A new connection between statistical mechanics and zeta functions is established. In particular, Tsallis entropy is related to the ...
Molecular dynamics simulations have been carried out of the radial distribution function of the hard sphere fluid for a range of densities in the equilibrium fluid and just into the metastable region. The first derivative of the hard-sphere radial distribution function at contact was computed and its density dependence fitted to a simple analytic form. Comparisons were made with semi-empirical formulae from the literature, and of these the formula proposed by Tao et al (1992 Phys. Rev. A 46 8007) was found to be in best agreement with the simulation data, although it slightly underestimates the derivative at the higher packing fractions in excess of about 0.45. Close to contact, within a few per cent of the particle diameter, the radial distribution function can be represented well by a second order polynomial. An exponential function, which has some useful analytic features, can also be applied in this ...
Examining the relationship between biodiversity and functional stability (resistance and resilience) of activated sludge bacterial communities following disturbance is an important first step towards developing strategies for the design of robust biological wastewater treatment systems. This study investigates the relationship between functional resistance and biodiversity of dominant bacterial taxa by subjecting activated sludge samples, with different levels of biodiversity, to toxic shock loading with cupric sulfate (Cu[II]), 3,5-dichlorophenol (3,5-DCP), or 4-nitrophenol (4-NP). Respirometric batch experiments were performed to determine the functional resistance of activated sludge bacterial community to the three toxicants. Functional resistance was estimated as the 30?min IC50 or th...
In this paper we deal with a new class of Clifford algebra valued automorphic forms on arithmetic subgroups of the Ahlfors-Vahlen group. The forms that we consider are in the kernel of the operator $D \\Delta^{k/2}$ for some even $k \\in {\\mathbb{Z}}$. They will be called $k$-holomorphic Cliffordian automorphic forms. $k$-holomorphic Cliffordian functions are well equipped with many function theoretical tools. Furthermore, the real component functions have also the property that they are solutions to the homogeneous and inhomogeneous Weinstein equation. This function class includes the set of $k$-hypermonogenic functions as a special subset. While we have not been able so far to propose a construction for non-vanishing $k$-hypermonogenic cusp forms for $k \
Calculating work-function modifications for flat-lying conjugated molecules on extended metal surfaces using density functional theory (DFT) is an extremely resource intensive task. This prevents fast screening of new molecules for their potential to optimize metal work functions for good electron or hole injection in organic electronic devices. We present a semi-classical model, which avoids that problem. This is achieved by identifying the dominant processes occurring at the interface between metal and adsorbate in the pinning-regime, which are then parameterizing their description using band-structure DFT calculations for a small training set With the resulting interdependent equations at hand, only simple gas-phase calculations are needed to predict the work-function changes induced by new molecules. The model is tested for ten molecules on three different metal surfaces, where it shows excellent ...
Given a Gibbs point process $\\P^{\\Psi}$ on $\\R^d$ having a weak enough potential $\\Psi$, we consider the random measures $\\mu_\\la := \\sum_{x \\in \\P^{\\Psi} \\cap Q_\\la} \\xi(x, \\P^{\\Psi} \\cap Q_\\la) \\delta_{x/\\la^{1/d}}$, where $Q_{\\la} := [-\\la^{1/d}/2,\\la^{1/d}/2]^d$ is the volume $\\la$ cube and where $\\xi(\\cdot,\\cdot)$ is a translation invariant stabilizing functional. Subject to $\\Psi$ satisfying a localization property and translation invariance, we establish weak laws of large numbers for $\\la^{-1} \\mu_\\la(f)$, $f$ a bounded test function on $\\R^d$, and weak convergence of $\\la^{-1/2} \\mu_\\la(f),$ suitably centered, to a Gaussian field acting on bounded test functions. The result yields limit laws for geometric functionals on Gibbs point processes including the Strauss and area interaction point processes as well as more general point processes defined by the ...
Functionalizing nanoparticle surfaces is essential for achieving homogeneous dispersions of monodisperse particles in polymer nanocomposites for successful utilization in engineering applications. Functionalization reduces the surface energy of the nanoparticles, thereby limiting the tendency to agglomerate. Moreover, reactive groups on the surface can also participate in the polymerization, creating covalent bonds between the inorganic and organic phases. In this paper, a fluidized bed inductively coupled plasma (FB-ICP) reactor is used to break apart the agglomerates and functionalize commercial TiO2 nanoparticle powders in a batch of several grams. The fluidized bed could be implemented into a continuous flow reactor, potentially making this a viable method to treat larger quantities of commercial powders. The particles are treated with acrylic acid (AA) and tetraethylorthosilicate (TEOS) plasma and the ...
The GTPases comprise a protein superfamily of highly conserved molecular switches adapted to many diverse functions. These proteins are found in all domains of life and often perform essential roles in fundamental cellular processes. Analysis of data from genome sequencing projects demonstrates that bacteria possess a core of 11 universally conserved GTPases (elongation factor G and Tu, initiation factor 2, LepA, Era, Obg, ThdF/TrmE, Ffh, FtsY, EngA and YchF). Investigations aimed at understanding the function of GTPases indicate that a second conserved feature of these proteins is that they elicit their function through interaction with RNA and/or ribosomes. An emerging concept suggests that the 11 universal GTPases are either necessary for ribosome function or transmitting information from the ribosome to downstream targets for the purpose of generating specific cellular responses. Furthermore, it is ...
It is desired that the data on past ground information are easily picked out and used effectively when construction of power facilities such as power plants is planned. For this purpose, a data base system that is available for survey planning and design business has been developed. This system is divided into subsystems for input, registration, and output, which all can be processed by the personal computers. It also has a retrieval function for maps such as area maps and power facility maps in addition to a retrieval function for characters. As output functions, the system has a function to extract ground information through maps of facilities and their peripheries, an output function for geological profiles and soil test results, and liquefaction analysis and design constant setting support functions. As instances, applications of this system to the thermal ...
We have studied the impact of overexpression of an intracellular signaling protein, integrin-linked kinase (ILK), on the survival and function of encapsulated islet tissue used for the treatment of type 1 diabetes. The dimensions of the encapsulated tissue can impact the stresses placed on the tissue and ILK overexpression shows the ability to extend function of dissociated cells as well as intact islets. These results suggest that lost cell-extracellular matrix interactions in cell encapsulation systems can lead to decreased insulin secretion and ILK signaling is a target to overcome this phenomenon. (communication)
During the design process, designers have to define the structure of their product while considering its functional definition. This design phase remains little assisted for designers. In addition, as numerous options can be considered for the end of life of a product (reuse, remanufacturing, recycling,) it becomes more difficult to obtain a compromise concerning the final structure of the product. In this paper, we will show how the use of virtual reality helps designers to transform the functional definition of the product into the design of its structure, during the conceptual design phase. The developed example will concern the design of a bathroom scale.
Unique measurement of the proton structure function F2 in a wide two-dimensional region of x and Q**2 has been reported. The accessible kinematics covers entire resonance region up to W=2.5 GeV in the Q**2 interval from 0.1 to 4.5 GeV**2. Obtained data allowed for the first time an evaluation of moments of the structure function F2 directly from experimental data as well as an intensive study of the Bloom-Gilman duality phenomenon.
Multiwall carbon nanotubes (MWCNTs) were functionalized with a photosensitizer, rosebengal (RB), and folicacid (FA), an anti-cancer drug simultaneously and individually, which was characterized with various analytical instruments like Fourier Transform Iinfrared (FTIR) spectroscopy, UV?Vis spectroscopy, Thermogravimetric analysis (TGA), Photoluminescence (PL) spectroscopy, X-ray photoelectron spectroscopy (XPS), and Transmission electron microscopy (TEM). FTIR spectra confirmed the chemical modification of MWCNT. The chemical functionalization of MWCNT with RB was further supported by UV?Vis and PL spectra.
I review recent developments in quark-hadron duality in inclusive electron-nucleon scattering. Matrix elements of twist-4 operators extracted from moments of the spin-dependent g1 structure function suggest that duality violating higher twists are small above Q2 {approx} 1 GeV2. The x dependence of local duality is analyzed within a quark model framework, and mechanisms are identified for spin-flavor symmetry breaking which underpin the behavior of structure functions at large x.
The RSS collaboration has measured the spin structure functions of the proton and the deuteron at Jefferson Lab using the Hall C HMS spectrometer, a polarized electron beam and a polarized solid target. The asymmetries A and A were measured in the region of the nucleon resonances (0.82 GeV < W < 1.98 GeV) at an average four momentum transfer of Q2 = 1.3 GeV2. The extracted spin structure functions and their kinematic dependence will make a significant contribution in the study of higher-twist effects and polarized duality tests. A description of the experiment and the latest findings of the analysis will be presented.
In this paper the humidification?dehumidification desalination process is studied and its performance optimized using mathematical programming. An advantage of this method is consideration of the simultaneous effect of various parameters on process performance. An NLP system model is solved for three objective functions: minimization of specific thermal energy consumption, maximization of productivity and maximization of condenser heat recovery. The solutions have been improved especially from a productivity point of view in comparison with previous studies. The productivity objective function leads to the best solution if there is no limitation for the humidifier inlet water temperature. Otherwise, the specific energy objective function seems to be better than others. In the next step the...
Transdifferentiation of an individual's own cells into functional differentiated cells to replace an organ's lost function would be a personalized approach to therapeutics. In this two part series, we will describe the progress toward establishing functional transdifferentiated adrenal cortical cells. In this article (Part 2), we describe the disorders of the adrenal cortex, therefore establishing why there is the need for personalized cell-based therapy for individuals with these disorders. We then present our pilot studies of cell transdifferentiation toward an adrenal cortical fate using genes described in the first article of this pair (Part 1).
AbstractObjective To review studies investigating the brain correlates of unawareness of cognitive and behavioural symptoms in people with dementia. Design A detailed search of the literature was conducted to include all the peer-reviewed studies published in English aimed at identifying the structural or functional brain correspondents of unawareness in dementia patients. Their results were interpreted in relation to the methodological differences in terms of type of dementia studied, the protocol adopted to measure lack of awareness, the imaging techniques employed, the experimental designs and statistical analyses performed. Results Eighteen studies undertaken to explore the functional and structural correlates of unawareness of cognitive symptoms in dementia were identified. Although t...
Single photon emission computed tomography (SPECT) of lung perfusions permits to map functioning lung parenchyma with higher sensitivity than CT. Delivering higher radiations doses it used to increase local control in lung carcinoma; this strategy is based on radiobiological and clinical studies. Lung parenchyma is a dose-limiting tissue in patients irradiated for lung cancer. Functional mapping based on SPECT and CT findings permits to design radiation beams such as to minimize irradiation of functioning lung.
Each choice of an arbitrary nonzero function f of the four immersion parameters is shown to determine 16N[f] distinguishable classes of two-parameter families of immersions of Einstein-Riemann spacetimes in six-dimensional flat spaces, where N[f] is the number of regular immersion parameter domains. The metric tensors, curvature tensors and the immersion loci are calculated in a closed form, and these calculations involve only finitely many algebraic operations. The presence of the arbitrary function provides the opportunity for study of the behaviour of multiple isolated singularities and/or 'shape' functions in general relativity.
This article considers the application of simple trial wave functions to calculate the ground state energy of a hydrogen-like center near the interface of two media. Calculations have been performed taking into account the image potential. It has been shown that different kinds of wave functions are optimal at different distances from the interface. A relatively simple wave function has been suggested to represent main features of the dependence of the ground state energy on the distance to the interface. (authors)
The digital AVR must have the level of redundancy and control functions that conform to the configuration of the excitation control system and to the importance of a particular generator for the user. The digital AVR is not simply a digital version of the analog AVR, but can realize sophisticated control functions that were difficult to achieve with analog circuits, thus making it possible to enhance the stability of power system by PSS (power system stabilizer). This paper describes the test results of the digital AVRs applied to power plants, their system configuration and functions, as well as the outline of an auto-tuning PSS or AT-PSS planned to be incorporated in the digital AVR in the future.
The objective of Configuration Risk Management Program(CRMP) is to maintain the safety level by assuring the defense-in-depth of nuclear power plant while the configurations are changed during plant operations, especially for the LP/SD. Such a safety purpose can be achieved by establishing the risk monitoring programs with both quantitative and qualitative features. Generally, the quantitative risk evaluation models, i.e., PRA models are used for the risk evaluation during full power operation, and the qualitative risk evaluation models such as safety function assessment trees are used. Through this study, safety function assessment trees were developed.
With the help of heat balance equation and high temperature thermodynamic function, the calibration relation of jet temperature with discharge power, gas flow rate was obtained for nitrogen thermal plasma. It was shown that the results were agreed with the principle of similarity. The jet temperature was a function of Peff/f, instead of a general two variables function of Peff and f, which were effective discharge power and working gas flow rate, respectively. A related discussion has been given; it will be referable to thermal plasma applications. (authors)
The Jacobi and Weierstrass elliptic functions used to be part of the standard mathematical arsenal of physics students. They appear as solutions of many important problems in classical mechanics: the motion of a planar pendulum (Jacobi), the motion of a force-free asymmetric top (Jacobi), the motion of a spherical pendulum (Weierstrass), and the motion of a heavy symmetric top with one fixed point (Weierstrass). The problem of the planar pendulum, in fact, can be used to construct the general connection between the Jacobi and Weierstrass elliptic functions. The easy access to mathematical software by physics students suggests that they might reappear as useful tools in the undergraduate curriculum.
This paper describes a search algorithm to locate values of t where the real part of the Riemann zeta function, zeta(sigma+it), is negative for sigma>1. The run-time to execute the search is much less than a brute-force approach and relies on certain symmetries of congruence equations related to the zeta function. Initial results show the smallest value of t where this begins to occur is much nearer to the real axis than conservative estimates would suggest.
We perform a complete analytical reduction of general one-loop Feynman integrals with five and six external legs for tensors up to rank R=3 and 4, respectively. An elegant formalism with extensive use of signed minors is developed for the cancellation of inverse Gram determinants. The 6-point tensor functions of rank R are expressed in terms of 5-point tensor functions of rank R-1, and the latter are reduced to scalar four-, three-, and two-point functions. The resulting compact formulae allow both for a study of analytical properties and for efficient numerical programming. They are implemented in Fortran and Mathematica. (orig.)
Nov 8, 2010 ... Ihring Mission 11, the radiation dosimetry measurement system functioned normally and provided data on the Earth's trapped radiation belts ...
Advances in molecular technologies challenge the different concepts of causality in biology, epidemiology and multistage mathematical models. The lack of integration of the different aspects of causality...Full Text Available
A bioartificial kidney, which is composed of a membrane cartridge with renal epithelial cells, can substitute important kidney functions in patients with renal failure. A particular challenge is the maintenance of monolayer integrity and specialized renal epithelial cell functions ex vivo. We hypothesized that this can be improved by electro-spun, supramolecular polymer membranes which show clear benefits in ease of processability. We found that after 7?d, in comparison to conventional microporous membranes, renal tubular cells cultured on top of our fibrous supramolecular membranes formed polarized monolayers, which is prerequisite for a well-functioning bioartificial kidney. In future, these supramolecular membranes allow for incorporation of peptides that may increase cell function even further. PMID:20715132
An essential aspect of control centre design is the need to characterize: plant functions and their inter-relationships to support the achievement of operational goals, and roles for humans and automation in sharing and exchanging the execution of functions across all operational phases. Function analysis is a design activity that has been internationally accepted as an approach to satisfy this need. It is recognized as a fundamental and necessary component in the systematic approach to control centre design and is carried out early in the design process. A function analysis can provide a clear basis for: the control centre design for the purposes of design team communication, and customer or regulatory review, the control centre display and control systems, the staffing and layout requirements of the control centre, assessing the completeness of control centre displays and controls prior and ...
The lipid composition of skin is important to a variety of functions served by this organ. Therefore, skin expresses multiple enzymes that synthesize and metabolize lipids. An important class of lipid...Full Text Available
The molecular structure, chemical properties, and biological function of the xyloglucan polysaccharide isolated from cell walls of suspension-cultured sycamore (Acer pseudoplatanus)...Full Text Available
Mitochondria are the major sites where energy is produced in the cell. Functions of organs such as the heart which has high energy demand are seriously affected by dysfunction of mitochondria....Full Text Available
The TRIMPWR code has been developed as a post processor for TRIMHX (transient 3D diffusion code) in support of the reactor limits program. TRIMPWR is designed to produce JOSHUA files containing: core power as a function of time, assembly power by hex as a function of time, assembly power post peaking as a function of time, and axial power shapes for each assembly as a function of time (formatted for use by the FLOWTRAN code) from the output of a TRIMHX run. In an attempt to simplify the reactor limits process by reducing the number of assemblies which must be run through FLOWTRAN, TRIMPWR also sorts the assemblies by the product of the power post peaking and the maximum normalized axial power density for each assembly. This follows from the assumption that those assemblies having the maximum value of this product will have the most restrictive limits.
High-throughput technologies for DNA sequencing and for analyses of transcriptomes, proteomes and metabolomes have provided the foundations for deciphering the structure, variation and function of the...Full Text Available
When one uses the Coleman-Weinberg renormalization condition, the effective potential $V$ in the massless $\\phi_4^4$ theory with O(N) symmetry is completely determined by the renormalization group functions. It has been shown how the $(p+1)$ order renormalization group function fix the N$^{p}$LL order contribution to $V$. We discuss here how, in addition to fixing the N$^{p}$LL contribution to $V$, the $(p+1)$ order renormalization group functions also can be used to determine portions of the N$^{p+n}$LL contributions to $V$. When these contributions are summed to all orders, the singularity structure of \\mcv is altered. An alternate approach to fixing \\mcv in terms of the renormalization group functions is shown to eliminate dependence on the background field if spontaneous symmetry breaking occurs.
Structural analysis of an acetylcholine receptor from Torpedo californica leads to a three-dimensional model in which a "monomeric" receptor is shown to contain subunits arranged around a central ionophoretic...Full Text Available
The extent (density and diameter) of the native (preexisting) collateral circulation in healthy tissues and the capacity of collaterals to enlarge/remodel in obstructive arterial disease are important...Full Text Available
We investigate the variation of the out-of-phase periodic rhythm produced by two chaotic neurons {bold (}Hindmarsh-Rose neurons [J. L. Hindmarsh and R. M. Rose, Proc. R. Soc. London B {bold 221}, 87 (1984)]{bold )} coupled by electrical and reciprocally synaptic connections. The exploration of a two-parametric bifurcation diagram, as a function of the strength of the electrical and inhibitory coupling, reveals that the periodic rhythms associated to the limit cycles bounded by saddle-node bifurcations, undergo a strong variation as a function of small changes of electrical coupling. We found that there is a scaling law for the bifurcations of the limit cycles as a function of the strength of both couplings. From the functional point of view of this mixed typed of coupling, the small variation of electrical coupling provides a high sensitivity for period regulation inside the regime of out-of-phase ...
The specificity of the hemodynamic response function (HRF) is determined spatially by the vascular architecture and temporally by the evolution of hemodynamic changes. The stimulus duration...Full Text Available
The oviduct is an exquisitely designed organ that functions in picking-up ovulated oocytes, transporting gametes in opposite directions to the site of fertilization, providing a suitable environment...Full Text Available
Described as the body's largest organ, the skin is strategically located at the interface with the external environment where it has evolved to detect, integrate and respond to a diverse range...Full Text Available
The Sirtuins are a family of orthologues of yeast Sir2 found in a wide range of organisms from bacteria to man. They display a high degree of conservation between species, in both sequence and function,...Full Text Available
BackgroundAlternative splicing is an important mechanism mediating the diversified functions of genes in multicellular organisms, and such event occurs in around 40-60% of human...Full Text Available
Objectification theory contends that women are socialized to view their body as an object to be evaluated by others (Fredickson and Roberts 1997). In contrast, pregnancy may be a time that women are more attuned to their body?s functionality. Extending objectification theory, we investigate relationships among body surveillance, awareness and appreciation of body functionality, depressive symptoms, and prenatal health behaviors among an on-line sample of 156 predominantly White, middle-class pregnant women from throughout the U.S recruited through maternity stores, message boards, listservs, and snowballing techniques. We examine whether higher levels of awareness and appreciation of body functionality may attenuate, and thereby possibly protect women from the negative effects of high body...
A survey was carried out in a steel foundry in Brisbane to evaluate the nature and frequency of respiratory symptoms and to assess ventilatory function. The foundry used many moulding processes including...Full Text Available
The term 'health/functional food' (HFF) refers to food supplements containing nutrients or other substances (in a concentrated form) that have a nutritional or physiological effect whose purpose is to supplement the normal diet. The Korean Health/Functional Food Act that came into effect in 2004 requires these products to be marketed in measured doses, such as in pills, tablets, capsules, and liquids. HFFs are of two types: generic and product-specific. There are 37 ingredients listed in the act for generic HFFs, and if an HFF contains a new active ingredient that is not included in the generic 37 products, it is considered a product-specific HFF. The standardization, safety, and efficacy of a new active ingredient are reviewed by the Korean Food and Drug Administration in order to receive approval as a product-specific HFF. Conforming with international standards and protecting public health requires constant upgrading of the ...
The ras oncogenes function by indirectly controlling expression of a subset of yet-undefined genes that are crucial for cell growth and differentiation. In a differential display strategy, numerous...Full Text Available
The random walk function is a mathematical function derived from studies of the mass transport and flow of diffusible materials through tubes. Approximations to the function were first used some time ago in the field of cardiac tracer dilution curves, but in the absence of rapid and reproducible curve fitting the method never became commonplace. The current study uses the latest curve-fitting techniques and shows how the method may be used with precision in the analysis of time-activity curves from dynamic oesophageal and blood flow studies. The physiological basis of the method is given and parameters obtained which relate to both the rate of flow and the local dispersion of the bolus.
... as the difference between date of birth and date of ... Final model selections were based on the ... approval by the Naval Submarine Medical Research ...
Objectives: Intra-operative cisplatin-based intra-peritoneal chemotherapy (IPC) may alter renal function in patients with advanced ovarian cancer. The aim of this study was to describe postoperative alteration of renal function after cisplatin-based IPC and to identify risk factors for moderate to severe acute renal failure. Study design: This prospective observational study was carried out on 77 consecutive patients who underwent cisplatin-based IPC procedures, with (n=23) or without (n=54) intra-peritoneal epinephrine, for advanced ovarian cancer. Postoperative renal function was assessed using serial serum creatinine measurements and was based on serum creatinine changes from pre-operative values, according to the risk, injury, failure, loss, end-stage kidney disease (RIFLE) classificat...
To express growth-related changes in physiologic or other functions in forms usable for kinetic modeling, we are interested in identifying regular relationships that take the form of simple mathematical...Full Text Available
Abstract Introduction.- Sling erosion/extrusion is a complication after suburethral sling insertion for female stress urinary incontinence that occurs in approximately 6% of patients. Symptoms may include vaginal discharge, infections, postcoital bleeding, and alterations of the sexual function. Little is known about the effect of sling erosion on the sexual function of the male partner. Aim.- The aim of this study was to determine male sexual function in partners of women who had undergone sling insertion for stress urinary incontinence and who developed sling erosion postoperatively. Main Outcome Measures.- Main outcome measures were the Brief Male Sexual Function Inventory (BMSFI) and visual analog scale (VAS) scores. Methods.- Male partners of patients who presented with sling erosion ...
The properties of the ideal gas of classical (nonquantum) tachyons are considered. Starting from the definition of thermodynamic functions for this system, it may be found that tachyons and bradyons gases are similar. (AA).
The possibility of radio galaxies being random sample of otherwise normal elliptical galaxies is tested. Starting with the observed optical luminosity functions for elliptical galaxies, it is shown that the probability of an elliptical forming a radio source is a continuous, increasing function of optical luminosity, precisely proportional to square of the optical luminosity of the galaxy. Once the probability function is fixed, the luminosity function of normal elliptical galaxies is used as input for Monte Carlo simulations that reproduce the distribution of radio galaxies in the radio-optical luminosity plane. Our results show that radio galaxies are luminosity biased, but otherwise random sample of elliptical galaxies. This unified view of radio and non-radio ellipticals also explains the well known difference of 0.5 mag in average optical luminosity between FRI and FRII radio galaxies as a simple ...
Objective: Evidence from adults suggests that changes in thyroid function are associated with the development of bipolar disorder (BD) and severe mood dysregulation. A dysregulation profile based on the Child Behavior Checklist (CBCL-DP) describes a phenotype with severe mood problems in youth. The present study investigated whether altered thyroid functioning in youths is associated with the severe mood dysregulation symptoms characterized by the CBCL-DP. Methods: We analyzed the thyroid function data from 262 children and adolescents (n=262 for serum TSH, n=148 for free triiodothyronine [fT3] and n=153 for free thyroxine [fT4]) with their CBCL-DP composite score. We created and compared high CBCL-DP and low CBCL-DP subgroups with regard to their serum TSH, fT3 and fT4 concentrations as w...
Strategies are needed for assessing the risks of exposures to airborne toxicants that vary over concentrations and durations. The goal of this project was to describe the relationship between the concentration...Full Text Available
Autophagy is an evolutionarily conserved catabolic process that involves the invagination and degradation of cytoplasmic components through an autophagosomelysosome track. Autophagy functions...Full Text Available
In this paper we present a complete solution to the problem of multifractal analysis of multiple ergodic averages in the case of symbolic dynamics for functions of two variables depending on the first coordinate.
In this paper we describe a modelling project to improve a nuclear waste management program in charge of the creation of a new system for the permanent disposal of nuclear waste. SADT (Structural Analysis and Design Technique) is used in order to provide a work-flow description of the functions to be performed by the waste management program. This description is then translated into a number of Coloured Petri Nets (CPN or CP-nets) corresponding to different program functions where additional behavioural inscriptions provide basis for simulation. Each of these CP-nets is simulated to produce timed event charts that are useful for understanding the behaviour of the program functions under different scenarios. Then all the CPN models are linked together to form a single stand-alone application that is useful for validating the interaction and cooperation between the different program functions. A technique ...
AIMSTo develop a population pharmacokinetic–pharmacodynamic model to describe the occurrence and severity of bleeding or bruising as a function of enoxaparin exposure.METHODSData...Full Text Available
The Cox proportional hazards model is the most widely used model for survival analysis because of its simplicity. The fundamental assumption in this model is the proportionality of the hazard function....Full Text Available
Metastable yttrium-oxide films are synthesized using reactive sputter deposition. The yttrium concentration of the as-deposited film is found to vary as a function of the sputter deposition rate. In addition to the synthesis of the cubic equilibrium phase...
The interfaces between metal electrodes and electroactive organic materials are important for the performance of organic electronic devices. One way of optimizing the anode/organic interface is the insertion of a (sub-)monolayer of molecular acceptors. Here we present an UPS study of new electron acceptor molecules deposited on Au(111), Cu(111) and Ag(111). This study intends to improve the understanding of how the interactions of specific electron withdrawing groups with metal surfaces are correlated with observed modifications of interfacial electron density distribution, work function change ({delta}{phi}), and the energy level alignment. We find that {delta}{phi}, which is the difference between the work function ({phi}) of the clean metal surface and {phi} after formation of a molecular monolayer, is a monotonic function of initial {phi} of the metal. Two different slopes were observed for acceptors with cyano and ...
Jan 22, 2011 ... Abstract: Land use changes and deforestation in tropical rainforests are among the major factors affecting the overall function of the global ...
SYNOPSISPreterm infants are at risk for both iron deficiency and iron overload. The role of iron in multiple organ functions suggests that iron supplementation is essential for...Full Text Available
The study design included an in vivo laboratory study. The objective of the study is to quantify the kinematics of the lumbar spinous processes in asymptomatic patients during un-restricted functional...Full Text Available
... objective of this research work were to 1 ... function of experimentally manipulated dogs to define ... Escherichia coli; Sepsis; Military medicine; Medical ...
Contractile vacuole complexes are critical components of cell volume regulation and have been shown to have other functional roles in several free-living protists....Full Text Available
(1989], however, we modeled the phase using a sum of simple power law terms. We. chose to do our work on Triton's atmosphere using the exponential functions ...
Astrocytes have important immune functions in CNS, and astrocytes stimulated by interferon-g were showed to have direct antimicrobial function. However whether astrocytes without the stimulation of cytokines have antibacterial function, and how this function is regulated are still largely unknown. In this study, we found that primary cultured astrocytes inhibited the growth of both gram-negative and gram-positive bacteria. Further more, we showed that interleukin-1b (IL-1b) enhanced the antibacterial effect in a dose-dependent manner, and the antibacterial effect of astrocytes from IL-1b receptor-deficient mice failed to be enhanced by IL-1b. IL-1b stimulated IkBa degradation, NF-kB nuclear translocation, and transactivation in astrocytes. NF-kB inhibitors blocked NF-kB activation and the ...
BackgroundMany molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison (MSC)...Full Text Available
BackgroundWhereas there is increasing evidence that loss of expression and/or function of the thyroid hormone receptors (TRs) could result in a selective advantage for tumor development,...Full Text Available
PASTICCINO (PAS) genes are required for coordinated cell division and differentiation during plant development. In loss-of-function pas mutants,...Full Text Available
Abstract During the past few years, laparoscopy has become the gold standard for some surgical procedures and its applications continue to expand. Because of multiple factors such as loss of tactile perception, two-dimensional visualization of the three-dimensional surgical field, and demanding bimanual hand-eye coordination, special training is required to achieve proficiency with laparoscopy. In this study, as the first step toward evidence-based development of strategies to improve the quality of laparoscopy training from brain activity and behavior relationships, a laparoscopy training simulator was developed for use in functional MRI. Experiments confirmed the functional MRI compatibility of the device. Representative behavioral and functional MRI results for two subjects showed the f...
Purpose of reviewThe economic burden due to the sequela of sarcopenia (muscle wasting in the elderly) are staggering and rank similarly to the costs...Full Text Available
We used neuropsychological tasks to investigate integrity of brain circuits linking orbitofrontal cortex and amygdala (orbitofrontal-amygdala), and dorsolateral prefrontal cortex and hippocampus...Full Text Available
The determination of conformational preferences in unfolded and disordered proteins is an important challenge in structural biology. We here describe an algorithm to optimize energy functions for the simulation of unfolded proteins. The procedure is based on the maximum likelihood principle and employs a fast and efficient gradient descent method to find the set of parameters of the energy function that best explain the experimental data. We first validate the method by using synthetic reference data, and subsequently apply the algorithms to data from nuclear magnetic resonance spin-labeling experiments on the Delta 131 Delta fragment of Staphylococcal nuclease. A significant strength of the procedure that we present is that it directly uses experimental data to optimize the energy parameters, without relying on the availability of high resolution structures. The procedure is fully general and can be applied to a range of experimental data and ...
14 surgical patients with non-hepatobiliary diseases were studied with "9"9"mTc-EHIDA imaging to evaluate the effect of total parenteral nutrition (TPN) on the hepatobiliary function. Duration of TPN ranged from 6-56 days, 10 of the 14 patients Beijing within 10 days. The results showed that: (1) 11 of 14 patients had abnormal scintigraphic features. The most prominet findings were delayed liver excretion and prolonged blood clearance time. This fact suggests that not only the rate of excretion of the bile from the liver is decreased but the uptake ability of the hepatorcyte is also impaired. (2) The effect of TPN on liver function is reversible. It was concluded that in order to prevent irreversible damage of hepatobiliary function caused by TPN, the duration of TPN should not be too long and oral intake of nutrients should be resumed as soon as possible.
Legionella causes severe pneumonia in humans. The pathogen produces an array of effectors, which interfere with host cell functions. Among them are the glucosyltransferases Lgt1, Lgt2...Full Text Available
Given growing interest in Functional Data Analysis (FDA) as a useful method for analyzing human movement data, it is critical to understand the effects of standard FDA procedures, including...Full Text Available
Jan 31, 2002 ... Sequential Flow of EDA Functionality for Flow with Separation ...... for Automated Air Traffic Management," AGARD Lecture Series No. ...
Advances in modern neuroscience require the identification of principles that connect different levels of experimental analysis, from molecular mechanisms to explanations of cellular functions,...Full Text Available
Excessive dietary phosphorus may increase cardiovascular risk in healthy individuals as well as in patients with chronic kidney disease, but the mechanisms underlying this risk are not completely understood....Full Text Available
Butter-fly valves are advantageous over gate, globe, plug, and ball valves in a variety of installations, particularly in the large sizes. The purpose of this project development of linear flow rate control system for eccentric butter-fly valve (intelligent butter-fly valve system). The intelligent butter-fly valve system consist of a valve body, micro controller. The micro controller consist of torque control system, pressure censor, worm and worm gear and communication line etc. The characteristics of intelligent butter-fly valve system as follows: Linear flow rate control function. Digital remote control function. guard function. Self-checking function. (author)
Mutation of the gene drop-dead (drd) causes adult Drosophila to die within 2 weeks of eclosion and is associated with reduced rates of defecation...Full Text Available
The importance of designating criteria for diagnosing dementia lies in its implications for clinical treatment, research, caregiving, and decision-making. Dementia diagnosis in Huntington's...Full Text Available
ObjectiveTo describe the prevalence, intensity, and functional impact of the following types of pain associated with upper-limb loss: phantom limb, residual limb,...Full Text Available
... and Cardiac Function test (including optional measurements of central venous pressure (CVP), via a peripherally inserted central catheter, and cardiac output ...
CAAX proteins are widely involved in global cellular functions such as proliferation, differentiation, and carcinogenesis. As an important modulator of biological activity, signal transduction via protein...Full Text Available
BackgroundObsessive-compulsive disorder is associated with a relevant impairment in social and interpersonal functioning and severe disability. This seems to be particularly true...Full Text Available
For an electron storage ring the beam size evaluation including beam-beam interaction gives an example of such a problem. Another good example is finding the beam size for a nonlinear machine. The present work gives a way to solve some of these problems, at least in principle. The approach described here is an application of the well known Green's function method, which in this case is applied to the Fokker-Planck equation governing the distribution function in the phase space of particle motion. The new step made in this paper is to consider the particle motion in two degrees of freedom rather than in one dimension, a characteristic of all the previous work. This step seems to be necessary for an adequate description of the problem, at least for the class of problems which are considered below. This work consists of the formal solution of the Fokker-Planck equation in terms of its Green's function and ...
BackgroundThe function of a cylinder allowing simultaneous measurements of the opposition axis of the index finger and thumb of the hand and the magnitude of pinch force is described.Full Text Available
BackgroundFunction exertion of specific proteins are key factors in disease progression, thus the systematical identification of those specific proteins is a prerequisite to understand...Full Text Available
Context: Some studies suggest altered pituitary functioning and TSH production with aging.Objective: Our objective was to test the hypothesis that less TSH production...Full Text Available
The authors describe the development of a four-dimensional atlas and reference system that includes both macroscopic and microscopic information on structure and function of the human brain in persons...Full Text Available
Protein isolated from hen egg-white and functions as a bacteriostatic enzyme by degrading bacterial cell walls. First enzyme ever characterized by protein ...
Davidsons paratactic account of indirect speech exploits the fact that `that' can be either a demonstrative pronoun or a subordinating conjunction. Davidson thinks that the fact that it is plausible to think that it inherited the latter function from the former lends support to his account. However, in other languages the two functions are performed by unrelated words, which makes the account impossible to apply to them. I argue that this shows that, rather than revealing the underlying form of indirect reports, the account reflects only a quirk of English.
We solve an R -linear problem for a multiple-connected circular domain in a class of doubly periodic functions in analytic form by a method of functional equations. This problem models transport properties of two-dimensional composite materials made from a collection of disks embedded in an otherwise uniform host.
We solve an R -linear problem for a multiple-connected circular domain in a class of doubly periodic functions in analytic form by a method of functional equations. This problem models transport properties of two-dimensional composite materials made from a collection of disks embedded in an otherwise uniform host.
A method for the calculation of excitation functions and isomer ratios, for shape isomers, in heavy ion induced reactions is proposed. The calculated values of excitation functions and isomer ratios agree very well with the experimental values for the reaction /sup 238/U(/sup 11/B, alpha 3n)/sup 242/Am. (auth)
The thermal decrease of the order parameter can empirically be described by a single T{sup {epsilon}} power law with an exponent {epsilon} which depends on the dimensionality of the magnetic interactions and on whether the spin quantum number is integral or half-integral. We present experimental examples in which the order parameter shows a crossover between different T{sup {epsilon}} power laws as a function of temperature. This indicates that the magnetic interactions can change their dimensionality as a function of temperature. (orig.)
The synthesis of novel b-functionalized derivatives of the clinically used photosensitizer Temoporfin has been achieved by nucleophilic addition reactions to a corresponding diketo chlorin. The b-substituted dihydroxychlorin products exhibit a strong absorption in the red spectral region, a high singlet oxygen quantum yield, and were found to be highly effective in in vitro assays against HT-29 tumor cells.
This paper reports on a Level 1 PRA performed on the Omega West Reactor at Los Alamos National Laboratory. A Master Logic Diagram was used to identify possible initiating events. A chi-square distribution was used to quantify initiating event frequencies given that no initiating events have occurred in 30 years of OWR operation. The PRA results are presented as both probability density function and cumulative distribution function curves.
Matrilin-1 is expressed predominantly in cartilage and co-localizes with matrilin-3 with which it can form hetero-oligomers. We recently described novel structural and functional features of the matrilin-3...Full Text Available
The results of photoneutron spectra measurements for the reaction (#gamma#,n) on the Sr-88 nuclei near threshold are presented. The parameters of resonance levels, as well as radiative S_#gamma#"("1") and neutron S_n"("1") strength functions for transitions on the first excited level of Sr-87 were obtained. 2 refs.; 1 fig.; 1 tab.
Radial distribution functions of liquid sodium and caesium at 100"0C have been calculated by the method of molecular dynamics with interionic pair potentials derived from Heine-Abarenkov-Shaw type model potential. The results were found to be in good agreement with recent experimental data. (Auth.).
Substantial changes in the radial distribution function of amorphous Si films have been observed in neutron-diffraction studies. The spectra indicate changes in short-range order associated with an approx.11% modification in the bond-angle distribution width. The results allow the first direct comparison of structural and vibrational Raman probes of variations in local order in thin-film amorphous solids. Good agreement is obtained between the measured bond-angle variation and that based on Raman estimates.
The radial distribution function and the second virial coefficient of interacting bosons have been studied. The second virial coefficient has been deduced theoretically and is in good agreement with experimental values. The third virial coefficient has been calculated from the experimental values of the pressure. (Auth.).
We have measured the oxygen positions in LaNiO{sub 3} films to elucidate the coupling between epitaxial strain and oxygen octahedral rotations. The oxygen positions are determined by comparing the measured and calculated intensities of half-order Bragg peaks, arising from the octahedral rotations. Combining ab initio density-functional calculations with these experimental results, we show how strain systematically modifies both bond angles and lengths in this functional perovskite oxide.
Chronic workplace exposure to formaldehyde and solvents at low doses reduced pulmonary function in 280 non-smoker white women working as histology technicians. They were studied during national workshops...Full Text Available
The Sodium Storage Facility Project Quality Assurance Plan delineates the quality assurance requirements for construction of a new facility, modifications to the sodium storage tanks, and tie-ins to the FFTF Plant. This plan provides direction for the types of verifications necessary to satisfy the functional requirements within the project scope and applicable regulatory requirements determined in the Project Functional Design Criteria (FDC), WHC-SD-FF-FDC-009.
The strength of adhesion of polybutylene terephthalate (PBT) on aluminium is investigated using density functional theory-based energy calculations. The aluminium atom is connected to a PBT monomer at different orientations, and total energies are calculated and compared to determine the most stable orientation. The binding is strongest when the Al is oriented at 180{sup 0} to the ester group of the monomer. Using this orientation as a basis, PBT adhesion on Ti, Ag, and Au is also investigated.
Although previous studies have provided evidence for the expression of P2X receptors in renal proximal tubule, only one cell line study has provided functional evidence. The current study investigated...Full Text Available
A self-organizing particle swarm is presented. It works in dissipative state by employing the small inertia weight, according to experimental analysis on a simplified model, which with fast convergence. Then by recognizing and replacing inactive particles according to the process deviation information of device parameters, the fluctuation is introduced so as to driving the irreversible evolution process with better fitness. The testing on benchmark functions and an application example for device optimization with designed fitness function indicates it improves the performance effectively.
A quantitative description is presented of the non-linear current-voltage response in superconducting niobium cavities for accelerator application. It is based on a fit for a large sample of data from cavity tests of different kind. Trial functions for the surface resistance describing this non-linear relation are established by a least square data fit. Those trial functions yielding the best fit are quantitatively explained by basic physics.
We show that on any abelian scheme over a complex quasi-projective smooth variety, there is a Green current for the zero-section, which is axiomatically determined up to $\\partial$ and $\\bar\\partial$-exact differential forms. This current generalizes the Siegel functions defined on elliptic curves. We prove generalizations of classical properties of Siegel functions, like distribution relations, limit formulae and reciprocity laws.
We exploit theoretically a class of rectangular cylindrical devices for noise shielding by using acoustic metamaterials. The function of noise shielding is justified by both the far-field and near-field full-wave simulations based on the finite element method. The enlargement of equivalent acoustic scattering cross sections is revealed to be the physical mechanism for this function. This work makes it possible to design a window with both noise shielding and air flow. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
The positive control function of the bacterial enhancer-binding protein NtrC resides in its central domain, which is highly conserved among activators of ς54 holoenzyme. Previous...Full Text Available
AimsThe prevalence and importance of liver function test (LFT) abnormalities in a large contemporary cohort of heart failure patients have not been systematically evaluated.Full Text Available
The Lagrange functions are a family of analytical, complete, and orthonormal basis sets that are suitable for efficient, accurate, real-space, order-N electronic-structure calculations. Convergence is controlled by a single monotonic parameter, the dimension of the basis set, and computational complexity is lower than that of conventional approaches. In this paper we review their construction and applications in linearscaling electronic-structure calculations.
In recent years there has been a renewed interest in the treatment of quantum mechanics in terms of joint distribution functions, i.e. functions of momentum and position coordinates p and q. The author considers j.d.f. in the sense of classical probability theory of a stochastic variable. The j.d.f. is then interpreted as the probability that the variables p and q have certain values, the variables being considered as a property possessed by the object system. This formalism is used to provide a unified description of bradyons and tachyons. (Auth.).
The authors report an extension of the source imaging method for analyzing three-dimensional sources from three-dimensional correlations. The technique consists of expanding the correlation data and the underlying source function in spherical harmonics and inverting the resulting system of one-dimensional integral equations. With this strategy, they can image the source function quickly, even with the extremely large data sets common in three-dimensional analyses.
...Correction Discussion Editorial Letter Opinion Review Short Note Technical Note Special Issue all A Systematic Development Method for Rational Drug Design Advances in Molecular Electronic Structure Calculations Algorithms and Molecular Sciences Antimicrobial Agents Application of Density Functional Theory Applications of Density Functional Theory Applications of Molecular Dynamics Atoms in Molecules ...
The $\\beta$ function for a scalar field theory describes the dependence of the coupling constant on the renormalization mass scale. This dependence is affected by the choice of regularization scheme. I explicitly relate the $\\beta$-functions of momentum cut-off regularization and dimensional regularization on scalar field theories by a gauge transformation using the Hopf algebras of the Feynman diagrams of the theories.
We report on the fouling of Focused Ion Beam (FIB)-fabricated silicon oxide nanopores after exposure to tap water for two weeks. Pore clogging was monitored by Scanning Electron Microscopy (SEM) on both bare silicon oxide and chemically functionalized nanopores. While fouling occurred on hydrophilic silicon oxide pore walls, the hydrophobic nature of alkane chains prevented clogging on the chemically functionalized pore walls. These results have implications for nanopore sensing platform design.
The radial distribution function (RDF) derived from wide angle X-ray diffraction patterns gives additional information about the spatial distribution of atoms. Their radial distances and relative average coordination numbers can be calculated using appropriate mathematical procedures. 7 refs.
Using an accretion-disk model, accretion disk luminosities are calculated for a grid of black hole masses and accretion rates. It is shown that, as the black-hole mass increases with time, the monochromatic luminosity at a given frequency first increases and then decreases rapidly as this frequency is crossed by the Wien cutoff. The upper limit on the monochromatic luminosity, which is characteristic for a given epoch, constrains the evolution of quasar luminosities and determines the evolultion of the quasar luminosity function. 22 refs.
Various physics applications involve the computation of the standard hypergeometric function {sub 2}F{sub 1} and its derivatives. Because it is not an intrinsic in the common programming languages, automatic differentiation tools will either differentiate through the code that computes {sub 2}F{sub 1} if that code is available or require the user to provide a hand-written derivative code. We present options for the derivative computation in the context of an ionization problem and compare the approach implemented in the Diamant library to standard methods.
Response of control valves plays an important role in the dynamics of the flow system as a whole. Knowledge of its transfer function would facilitate analysis of the behaviour of the system. This paper presents the application of Levy's complex curve fitting method for determination of the transfer function of control valves used in Liquid Zone Control System of 540 MWe PHWR. (author)
Zn2+-finger proteins comprise one of the largest protein superfamilies with diverse biological functions. The ATM substrate Chk2-interacting Zn2+-finger protein...Full Text Available
The RKR potential energy curves are constructed for the ground states of diatomic hafnium oxide and thorium oxide. Using Lippincott and Hulburt-Hirschfelder potential function the dissociation energies are estimated by curve fitting method. The H-H potential function was found to give a better fit in both cases. The dissociation energies of hafnium oxide and thorium oxide are estimated as 9.04 #+-# 0.02 eV and 10.34 #+-# 0.01 eV respectively. (author).
The basic function of a Power System Stabilizer (PSS) is to add damping to the generator rotor oscillations by controlling its excitation using auxiliary stabilizing signals. To provide damping, the stabilizer must produce a component of electrical torque in phase with the rotor speed deviations. This paper introduces the hardware specifications and various functions of microprocessor (TMS320C32)-based digital PSS to provide the damping torque. (author). 3 refs., 6 figs.
Density changes in amorphous Pd{sub 80}Si{sub 20} during ion irradiation below 100K were detected by in situ HVEM measurements of the changes in specimen length as a function of ion fluence. A decrease in mass density as a function of the ion fluence was observed. The saturation value of the change in mass density was determined to be approximately -1.2%.
The catalytic properties of molybdena-alumina catalysts reduced in hydrogen were studied in the function of the reduction temperature, i.e. in the function of the extent of reduction. The deuterium exchange reaction of benzene was used as model catalytic reaction. It was concluded that the reaction rate constant and the multiplicity factor decreased with the extent of reduction parallel with the change in the extent of dehydroxylation of the catalysts. (orig.)
2D simulation modeling of a river basin is based on notion of a River Basin as an opened non equilibrium nature system. All components of the system (elevation, water, soil properties and others) are linked to single multi - functional model. The objective of flood simulation is one the model functions. The objectives of the paper are as follows: a mean scale basin floods computing and the model validation; a large scale basin simulation and demands for its validation; results and demands for flood hazard assessment. (orig.)
Fifty-six tuberculosis patients and twenty-eight control subjects were evaluated in a comprehensive investigation of cellular and humoral immune function in pulmonary TB. The patient group showed significantly...Full Text Available
In the present work the excitation functions for the reactions "1"4"1Pr(#alpha#,n)"1"4"4Pm and "1"4"1Pr(#alpha#,2n)"1"4"3Pm have been measured experimentally below 50 MeV #alpha#-particle
Angular wave functions are investigated which describe the motion of two electrons in the field of a nucleus at fixed equal distances from electrons to the nucleus. Calculation methods are considered that include matching of power series and expansion in series of Legendre polynomials. Asymptotic properties of solutions at small large distances are determined.
Investigations of polymorphonuclear leukocyte (PMN) function were performed in a 5-yr-old white female with delayed umbilical cord separation, impaired pus formation, and a severe defect of PMN chemotaxis....Full Text Available
BackgroundThe mitochondrial genome of the Octocorallia has several characteristics atypical for metazoans, including a novel gene suggested to function in DNA repair. This mtMutS...Full Text Available
A novel CFD/structural analysis was performed to predict functionality of a cross parachute under loadings near the structural limits of the parachute. The determination of parachute functionality was based on the computed structural integrity of the canopy and suspension lines. In addition to the standard aerodynamic pressure loading on the canopy, the structural analysis considered the reduction in fabric strength due to the computed aerodynamic heating. The intent was to illustrate the feasibility of such an analysis with the commercially available software PATRAN.
Upper and lower thermal limits and temperature dependent growth were determined for a number of organisms (or populations) representing various functional groups of stream ecosystems (microconsumers, producers, and macroconsumers, shredders, collectors, scrapers, and predators). Although temperature functions as an overall control parameter, organic substrate (microconsumers) and inorganic nutrients (microconsumers and producers), light (producers) and food quality (macroconsumers) can modify thermal responses. Stream microorganisms typically grow below their thermal optima, community composition being determined by those that can manage the maximum growth at a given temperature utilizing a given organic substrate. Producers in first to third order streams are generally light limited (although nutrient availability is also important). Food quality, primarily a function of microbial biomass in the case of detritivores. can ...
Quantitative gated SPECT (QGS) was evaluated in 7 normal volunteers and 31 patients with cardiac diseases. Adequate cut off value of a prefilter was 0.45. In phantom, the left ventricular volume value was 93.9% of determined value by 180-degree projection in L type and 98.8% by 360-degree projection in opposed type. In normal volunteers, LVEF measured by QGS program related to value by first pass method. As for functional map, regional EF and wall motion decreased at the septum side, and wall thickening at base side of heart. Good correlation was recognized (p<0.0001) between blood flow image and functional map (regional EF and wall thickening). In 20 cases of acute myocardial infarction, lesion was detected conspicuously in regional EF and wall motion. The accuracy of coronary arterial stenosis improved in functional map (regional EF 92%, wall motion 92% and wall thickening 88%). In particular, the accuracy of 3 rami ...
A statistical method is developed to determine the locations of major pollutant sources affecting a distant downwind receptor, provided that air trajectories can be estimated. Probability density functions are estimated which indicate the overall residence time of air parcels over a given geographic region as they travel toward a receptor and residence time for the case of high pollutant concentrations at the receptor. These functions are used to estimate a conditional probability function which indicates the potential for a source region to contribute to high air pollution concentrations. Finally, a source contribution function is formulated to indicate the relative contribution of different source regions to high concentrations at the receptor. The method is tested using data collected at Grand Canyon National Park in 1980. The dominant pathway for air masses arriving at Grand Canyon during this ...
We compare experimental data for temperature dependence of the magnetic order parameter and the magnetic excitations (spin waves) in materials with a quenched orbital moment and a well-defined spin quantum number. It is observed that the thermal decrease of the two quantities proceeds according to the same analytical function of the type y(T)=1-cT"#epsilon# with an identical exponent #epsilon#. This power function applies not only asymptotically for T->0 but holds over a wide temperature range. The exponent #epsilon# is universal, i.e. independent of spin order type and lattice symmetry and depends only on the dimensionality of the relevant interactions and on whether the spin quantum number is integer or half-integer. The different T"#epsilon# functions are identified as representations of stable universality classes. The fact that order parameter and magnetic excitations follow the same T"#epsilon# ...
We test the hypothesis that radio galaxies are a random subset of otherwise normal elliptical galaxies. Starting with the observed optical luminosity functions for elliptical galaxies, we show that the probability of an elliptical forming a radio source is a continuous, increasing function of optical luminosity, proportional to L squared. With this probability function and the luminosity function of normal elliptical galaxies as input to Monte Carlo simulations, we reproduce the observed distribution of radio galaxies in the radio-optical luminosity plane. Our results show that radio galaxies are a luminosity-biased but otherwise random sample of elliptical galaxies. This unified view of radio-loud and radio-quiet ellipticals also explains the well known difference of ~0.5 mag in average optical luminosity between FRI and FRII radio galaxies as a simple selection effect. Specifically, FRII appear ...
When total mesorectal excision (TME) is accurately performed, dysfunction, theoretically, does not occur. However, there are differences among individuals in the running patterns and the volumes of nerve fibers, and if obesity or a narrow pelvis is present, nerve identification is difficult. Currently, the rate of urinary dysfunction after rectal surgery ranges from 33% to 70%. Many factors other than nerve preservation play a role in minor incontinence. Male sexual function shows impotence rates ranging from 20% to 46%, while 20%-60% of potent patients are unable to ejaculate. In women, information on sexual function is not easily obtained, and there are more unknown aspects than in men. As urinary, sexual, and defecation dysfunction due to adjuvant radiotherapy have been reported to occur at a high frequency, the creation of a protocol that enables analysis of long-term functional outcome will be essential for future ...
The formation kinetics of Pd_2Si for fully silicided (FUSI) gate formation and the work function tuning of a Pd_2Si FUSI gate by impurity predoping were investigated. It has been found that the morphology and phase of a formed FUSI layer depend not only on the silicidation annealing temperature but also on the heating ramp-up rate and the presence of impurities. Fast ramp-up annealing was necessary to avoid defect formation, such as voids in the silicide film at the oxide interface, and to obtain a homogeneous silicide film containing only Pd_2Si phase. The most severe effect on the silicidation reaction, that is the increase in defect formation, was brought about by As predoping. The work function of the Pd_2Si FUSI gate was modulated by impurity pileup at the Pd_2Si/SiO_2 interface, as in the case of the NiSi FUSI gate. However, the work function shifted in the opposite direction to that of the NiSi FUSI gate for As, P, ...
We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 C using a synchrotron beam line at the advanced light source (ALS) at Lawrence Berkeley National Laboratory. The ALS X-ray scattering intensities are qualitatively different in trend of maximum intensity over this temperature range compared to older X-ray experiments. While the common procedure is to report both the intensity curve and radial distribution function(s), the proper extraction of the real-space pair correlation functions from the experimental scattering is very difficult due to uncertainty introduced in the experimental corrections, the proper weighting of OO, OH, and HH contributions, and numerical problems of Fourier transforming truncated data in Q-space. Instead, we consider the direct calculation of X-ray scattering spectra using electron densities derived from density functional theory based on ...
Full text: Hybrid functionals, containing a fraction of the exact exchange, allow for a rather accurate treatment of e.g. small molecules and band gaps in bulk materials. A plane-wave based algorithm was implemented in VASP (Vienna Ab-initio Simulation Package) to accomplish the calculation of the exact exchange. Two functionals including exact exchange are presently available, i.e. the PBE0 (Perdew-BurKEX-Ernzerhof) and the HSE (Heyd-Scuseria-Ernzerhof). A rigorous assessment of the implementation was performed by geometry optimization and calculation of the atomization energies of the G2-1 quantum chemical test set, containing 55 molecules. Excellent agreement compared to corresponding Gaussian 03 data and good agreement with experiment was achieved. The mean absolute error (theory related to experiment) for the atomization energies calculated with the PBE and the PBE0 is 8.6 and 3.7 kcal/mol, respectively. To investigate the properties of ...
The DOETRAN model is a DSM database manager, developed to act as an intermediary between the whole building energy simulation model, DOE-2, and the DBEDT DSM Forecasting Model. DOETRAN accepts output data from DOE-2 and TRANslates that into the format required by the forecasting model. DOETRAN operates in the Windows environment and was developed using the relational database management software, Paradox 5.0 for Windows. It is not necessary to have any knowledge of Paradox to use DOETRAN. DOETRAN utilizes the powerful database manager capabilities of Paradox through a series of customized user-friendly windows displaying buttons and menus with simple and clear functions. The DOETRAN model performs three basic functions, with an optional fourth. The first function is to configure the user`s computer for DOETRAN. The second function is to import DOE-2 files with energy and loadshape data for each building ...
Technology is being developed for preparing functional materials by synthesizing new functional peptides in which non-natural amino acid needed for the functional manifestation is introduced, and by modifying the surface of a base plate such as silica glass by using such peptides. Activities were conducted in the three areas of (1) creation of functional molecules, (2) materialization technology, and (3) comprehensive investigation and research; the activities were carried out independently and parallelly in the first two areas. In (1), design technique for the structures and functions of peptides was developed, as were conformational control technique, synthesis of peptides having optical/electronic functions, peptide synthesis by an enzyme method, and R and D on introduction of non-natural amino acid into peptides; in (2), element technologies were developed ...