Energy Technology Data Exchange (ETDEWEB)

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Energy Technology Data Exchange (ETDEWEB)

The increasing use of quantum-chemical methods in catalysis has underscored the importance of developing and improving semiempirical approximations oriented toward calculations of the total energy and geometry, offering a means for examining intermolecular interactions. In this article a general approach is proposed, using weighting factors for certain regions of distances, i.e., introducing different parametrization into the various regions. A scheme designated MINDO/3-HB is presented as an extension of the MINDO/3 scheme to the region of hydrogen bonds and ..pi..-complexes of olefins with Broensted acid centers (BACs). Examples of cluster calculations are given for the adsorption of ammonia, pyridine, ethylene, and ethanol on the BACs of zeolites. In the example of the process of zeolite synthesis, the possibilities of the cluster approach are discussed for calculations related to ...

Energy Technology Data Exchange (ETDEWEB)

The electronic structure of octahedral metal atom clusters Me/sub 6/ of 3d, 4d, and 5d transition metal atoms (V, Cr; Nb, Mo; Ta, W) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-Xsub(alpha) method). Equilibrium structures, energy level schemes, Fermi energies and band widths as well as densities of states of clusters are discussed in detail.

British Library Electronic Table of Contents (United Kingdom)

Within the framework of the effective-mass approximation, using a variational method, we have calculated the effect of intense laser radiation on the binding energy of the shallow-donor impurities in a Ga1- x In x N y As1- y /GaAs single quantum well for different nitrogen and indium mole concentrations. Our numerical results show that the binding energy strongly depends on the laser intensity and frequency (via the laser dressing parameter) and it also depends on the nitrogen and indium concentrations. Impurity binding energy under intense laser fields can be tuned by changing the nitrogen and indium mole fraction.

International Nuclear Information System (INIS)

This paper describes a semi-empirical calculation of the air-broadened half-widths and the air pressure-induced frequency shifts for the H_2"1"6O isotopologue. This semi-empirical calculation is based on fits of several recent high-quality measurements and theoretical calculations to the first-order terms in the expansion of the complex Robert-Bonamy (CRB) equations, which yields a second- and first-order polynomial function of the differences in the upper- and lower-state vibrational quantum numbers for the half-width and line shift, respectively. The aim of this work was to obtain a complete set of air-broadened half-widths and air pressure-induced frequency shifts for transitions of H_2"1"6O present in the HITRAN database from microwave to the visible in order to supplement the observed and calculated values. For around 700 sets of rotational quantum numbers ...

UK PubMed Central (United Kingdom)

AbstractWe combined atomistic molecular-dynamics simulations with quantum-mechanical calculations to investigate the sequence dependence of the stretching behavior of duplex DNA. Our...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

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.

CERN Document Server

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 ...

Energy Technology Data Exchange (ETDEWEB)

A theoretical study of an exciton confined in a quantum ring is presented. The quantum ring is described as a two-dimensional circular quantum dot with a repulsive core, which is modelled with the help of two Gaussian functions. We have applied the variational method and investigated the evolution of the low-energy exciton spectrum with the change of the confinement potential. The calculations have been performed for the recently produced self-assembled ring-shaped InGaAs quantum dots. We have shown that the repulsive core strongly increases the radiative transition probability from the exciton ground state at the expense of the decreasing probability of the transitions from the excited states. This effect results from the orthogonality properties of the exciton wavefunctions, which are specific to the quantum-ring confinement potential. We have studied the ...

Energy Technology Data Exchange (ETDEWEB)

The effects of various approximations used in performing augmented-plane-wave calculations were studied for elements of the fifth and sixth columns of the Periodic Table, namely V, Nb, Ta, Cr, Mo, and W. Two kinds of approximations have been checked: (i) variation of the number of k points used to iterate to self-consistency, and (ii) approximations for the treatment of the core states. In addition a comparison between relativistic and nonrelativistic calculations is made, and an approximate method of calculating the spin-orbit splitting is given.

Science.gov (United States)

The thermodynamic characteristics of sorption of the isomeric tricyclo[5.2.1.02.6]decane (tetrahydrodicyclopentadiene, TDCPD) molecules were for the first time determined experimentally and by molecular statistical methods under the conditions of gas-adsorption chromatography on graphitized thermal carbon black and gas-liquid chromatography on stationary liquid phases of different polarities (Apiezon L and Carbowax 20M). The effects of the chemical nature of sorbents on the retention of the TDCPD isomers are considered. A procedure for calculating the thermodynamic characteristics of adsorption of molecules with a complex structure is suggested within the framework of the atom-atom approximation of the semiempirical molecular statistical theory of adsorption for the example of isostructural norbornane molecules. The procedure involves simultaneous variation of geometric parameters and refinement of the parameters that determine the special ...

CERN Document Server

The effective approach to quantum dynamics allows a reformulation of the Dirac quantization procedure for constrained systems in terms of an infinite-dimensional constrained system of classical type. For semiclassical approximations, the quantum constrained system can be truncated to finite size and solved by the reduced phase space or gauge-fixing methods. In particular, the classical feasibility of local internal times is directly generalized to quantum systems, overcoming the main difficulties associated with the general problem of time in the semiclassical realm. The key features of local internal times and the procedure of patching global solutions using overlapping intervals of local internal times are described and illustrated by two quantum mechanical examples. The choice of time is tantamount to a choice of gauge at the effective level and changing the clock is, therefore, ...

Energy Technology Data Exchange (ETDEWEB)

An algebraic formulation of the electromagnetic field in which various quantization procedures can be described was chosen to discuss perturbation calculations. It is shown that the Feynman rules and the second order calculation of the self-energy of the electron can be developed on the basis of the Fermi method of quantization. The algebraic approach clarifies the problems in defining the vacuum and other states which are associated with calculations in terms of field algebra operators. It is demonstrated that the vacuum state defined on the field algebra by Schwinger leads to incorrect results in the self-energy calculation.

International Nuclear Information System (INIS)

The semiclassical approximation with straight-line trajectories is applied to the Coulomb ionization of K, L and M shells by heavy charged particles. The calculational aspects are discussed in detail. Scaling relations for the experimentally relevant quantities are derived. The theoretical predictions are compared with experiment. The relation of the present work to the earlier results of the semiclassical approximation and partial-wave Born approximation is discussed in detail. (author).

International Nuclear Information System (INIS)

Systematic ensemble photoluminescence studies have been performed on type-I InP-quantum dots in Al_0_._2_0Ga_0_._8_0InP barriers, emitting at approximately 1.85 eV at 5 K. The influence of different barrier configurations as well as the incorporation of additional tunnel barriers on the optical properties has been investigated. The confinement energy between the dot barrier and the surrounding barrier layers, which is the sum of the band discontinuities for the valence and the conduction bands, was chosen to be approximately 190 meV by using Al_0_._5_0Ga_0_._5_0InP. In combination with 2 nm thick AlInP tunnel barriers, the internal quantum efficiency of these barrier configurations can be increased by up to a factor of 20 at elevated temperatures with respect to quantum dots without such layers. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

CERN Document Server

The paper deals with Hawking radiation related to non-static spherically symmetric black hole. Quantum corrections are incorporated using Hamilton-Jacobi method beyond semi-classical approximation. It is found that different order correction terms satisfy identical differential equation as the semiclassical action and are solved by a typical technique. It has been shown that with proper choice of the proportionality factors, one loop back reaction effect in the space time can be obtained. Finally, using the law of black hole mechanics, a general modified form of the black hole entropy is obtained considering modified Hawking temperature.

CERN Document Server

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.

Energy Technology Data Exchange (ETDEWEB)

A classical model is presented for magnetic field-induced Wigner crystallization in electron systems confined within two-dimensional quantum dots. In contrast to other classical models, this one does not treat an electron as a point charge; the electron density is assumed to take a Gaussian form corresponding to the lowest Landau level. Using a Monte Carlo method we have determined the equilibrium configurations as functions of the magnetic field. We have found a classical counterpart of the quantum maximum density droplet (MDD) and studied the breakdown of the MDD into a Wigner molecule as well as the transformations of the Wigner molecule shape induced by the external magnetic field. The phase diagram for the classical Wigner molecules has been presented and its qualitative agreement with previous quantum mechanical calculations has been shown.

Energy Technology Data Exchange (ETDEWEB)

The capability of screen-film combinations of detection and representation of information is described by the detective quantum efficiency (DQE). The DQE may be calculated from the sensitivity, the gradient of the characteristic curve, the modulation transfer function and the Wiener spectrum. These parameters have been determined for fourteen screen-film combinations and the DQE's have been calculated. It is shown that the low frequency region the DQE does not depend on spatial frequency. This constant level of DQE is mostly dependent on the absorbance of the screens. Consequences from this fact, as well for the manufacturer as for the user of the screens, are discussed.

International Nuclear Information System (INIS)

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 ...

International Nuclear Information System (INIS)

We report the implementation of positron wave function and lifetime calculations in the all-electron full-potential linearized augmented plane wave method. Calculations of lifetimes for more than 30 materials with two different forms of the enhancement factor were done and compared to prior calculations and experiment. We find that reasonable agreement with experiment can be obtained within the local density approximation when all-electron full-potential calculations are done.

CERN Document Server

This thesis consists of three parts. In the first part we review the quantization of Yang-Mills theories and perturbative quantum gravity in curved spacetime. In the second part we calculate the Feynman propagators of the Faddeev-Popov ghosts for Yang-Mills theories and perturbative quantum gravity in the covariant gauge. In the third part we investigate the physical equivalence of covariant Wightman graviton two-point function with the physical graviton two-point function. The Feynman propagators of the Faddeev-Popov ghosts for Yang-Mills theories and perturbative quantum gravity in the covariant gauge are infrared (IR) divergent in de Sitter spacetime. We point out, that if we regularize these divergences by introducing a finite mass and take the zero mass limit at the end, then the modes responsible for these divergences will not contribute to loop diagrams in computations of time-ordered products in ...

Energy Technology Data Exchange (ETDEWEB)

A computational environment, as a set of MapleV R.3 routines for doing symbolic calculations in Quantum Field Theory, is presented. The Q F T package`s routines extend the standard MapleV computational domain by introducing representations for anti commutative and noncommutative objects, tensors, spinors and gauge fields, as well as related objects and procedures (Dirac matrices, differential operators, functional differentiation w.r.t indexed fields, sum rule for repeated indices, etc.). Furthermore, the Q F T routines permit the user-definition of algebra rules for the commutation/ anti commutation of operators, to be taken into account during the calculations. (author) 2 refs.

CERN Document Server

We combine a limited number of accurately measured transition frequencies in hydrogen and deuterium, recent quantum electrodynamics (QED) calculations, and, as an essential additional ingredient, a generalized least-squares analysis, to obtain precise and optimal predictions for hydrogen and deuterium transition frequencies. Some of the predicted transition frequencies have relative uncertainties more than an order of magnitude smaller than that of the g-factor of the electron, which was previously the most accurate prediction of QED.

Energy Technology Data Exchange (ETDEWEB)

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.

International Nuclear Information System (INIS)

We measured differential cross sections and vector analyzing powers for the "4"8Ca(d,n)"4"9Sc reaction at 79 MeV. An overall energy resolution of about 325 keV was achieved, and data were extracted for states up to 3.4 MeV of excitation. Both distorted-wave Born approximation and Johnson-Soper adiabatic approximation calculations were performed; in general, the Johnson-Soper adiabatic approximation calculations provide a better description of the data, and yield reasonable spectroscopic factors.

CERN Document Server

A macroscopic realization of the strange virtual particles is presented. The classical Helmholtz and the quantum mechanical Schr\\"odinger equations are analogous differential equations. Their imaginary solutions are called evanescent modes in the case of elastic and electromagnetic fields. In the case of non-relativistic quantum mechanical fields they are called tunneling solutions. The imaginary solutions of this differential equation point to strange consequences: They are non local, they are not observable, and they described as virtual particles. During the last two decades QED calculations of the imaginary solutions have been experimentally confirmed for phonons, photons, and for electrons. The experimental proofs of the predictions of the non-relativistic quantum mechanics and of the Wigner phase time approach for the elastic, the electromagnetic and the Schr\\"odinger fields will be presented in ...

CERN Document Server

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 functional is constructed that reveals the periodicity in Mendeleev's table. Finally a quantum similarity ...

Energy Technology Data Exchange (ETDEWEB)

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory-and of its extension to other Lie and quantum groups-by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing ...

Energy Technology Data Exchange (ETDEWEB)

A simplified relativistic configuration interaction method is used to study the dielectronic satellite transition processes. In this method, the infinite resonant doubly excited states can be calculated, and furthermore, the whole high-n dielectronic satellite transition processes can be treated conveniently by interpolation (rather than extrapolation) in the frame of quantum defect theory. As an example, we calculate the contributions from high-n dielectronic satellites to the K{alpha} resonance line in helium-like iron, and the results are in good agreement with the experimental measurements. (orig.) 39 refs.

International Nuclear Information System (INIS)

From self-consistent band structure calculations using the 'augmented plane wave'(APW) method, the density of states can be decomposed into local partial (according to azimuthal quantum number l) components, the l-character densities. Within the APW formalism the intensity of X-ray emission spectra is determined by radial transition probabilities and l-character densities of such valence states, which reside inside the same atomic sphere as the core vacancy and whose quantum number l differs by +-1 from the one corresponding to the core state. By taking into account lifetime broadening of the core and valence states and also the instrumental broadening the computed spectra (non-metal K-, vanadium K- and Lsub(III)-spectra) agree well with experiment. (orig.).

CERN Document Server

We study an exactly solvable model where an uniformly accelerated detector is linearly coupled to a massless scalar field initially in the Minkowski vacuum. Using the exact correlation functions we show that as soon as the coupling is switched on one can see information flowing from the detector to the field and propagating with the radiation into null infinity. By expressing the reduced density matrix of the detector in terms of the two-point functions, we calculate the purity function in the detector and study the evolution of quantum entanglement between the detector and the field. Only in the ultraweak coupling regime could some degree of recoherence in the detector appear at late times, but never in full restoration, as an earlier work seems to suggest. We explicitly show that under the most general conditions the detector never recovers its quantum coherence and the entanglement between the detector and the field ...

International Nuclear Information System (INIS)

We report first-principles frozen-phonon calculations for the determination of the force-free geometry and the dynamical matrix of the five Raman-active A_1_g modes in YBa_2Cu_3O_7. To establish the shape of the phonon potentials atomic forces are calculated within the linearized-augmented-plane-wave method. Two different schemes emdash the local-density approximation (LDA) and a generalized gradient approximation (GGA)emdash are employed for the treatment of electronic exchange and correlation effects. We find that in the case of LDA the resulting phonon frequencies show a deviation from experimental values of approximately -10%. Invoking GGA the frequency values are significantly improved and also the eigenvectors are in very good agreement with experimental findings. copyright 1997 The American Physical Society.

Energy Technology Data Exchange (ETDEWEB)

We investigate the quantum cosmology of spatially homogeneous models with compact spatial sections admitting a u(2) isometry algebra. The metric ansatz in these models is that of Bianchi type IX with two scale factors set to be equal. We apply the Hartle-Hawking no-boundary path integral prescription and find the semi-classical contributions to the wave function. Exact formulae are obtainable for certain contributions and otherwise the limits of large and small anisotropy (for the pure vacuum case) and large spatial volume or small anisotropy (for the case with a positive cosmological constant) are considered. For the pure vacuum case we find no rapidly oscillating semiclassical components in the wave function, and hence do not recover lorentzian space-time as a prediction of the no-boundary proposal. For the case with a cosmological constant the wave function does contain rapidly oscillating components and thus predicts approximately ...

CERN Document Server

We study the renormalization group running of the tri-bimaximal mixing predicted by the two typical $S_4$ flavor models at leading order. Although the textures of the mass matrices are completely different, the evolution of neutrino mass and mixing parameters is found to display approximately the same pattern. For both normal hierarchy and inverted hierarchy spectrum, the quantum corrections to both atmospheric and reactor neutrino mixing angles are so small that can be neglected. The evolution of solar mixing angle $\\theta_{12}$ depends on $\\tan\\beta$ and mass spectrum, the deviation from its tri-bimaximal value could be large. Taking into account the renormalization group running effect, the neutrino spectrum is constrained by experimental data on $\\theta_{12}$ and the inverted hierarchy spectrum is disfavored for large $\\tan\\beta$. The evolution of light neutrino masses is approximately described by a common ...

Energy Technology Data Exchange (ETDEWEB)

We study the static potential of open bosonic membranes in the 1/d approximation, where d is the space-time dimensionality. For a fixed square boundary of side length R we find, in contrast to the string potential, no critical distance below which tachyons appear. Instead, we find a correction factor to the classical potential, V/sub cl/=kR/sup 2/, which for small distances shifts the perturbative ground state energy by a positive constant. We interpret the shift as the mass gap of this quantum membrane.

Energy Technology Data Exchange (ETDEWEB)

It is shown that calculation of the anomalous expectation values for the massless Gross-Neveu model in the Hartree-Fock approximation indicates the presence of an ordinary chiral phase transition if the coupling constant has the normal sign (g > 0) and of a different transition of the superconductivity type if g < 0.

Energy Technology Data Exchange (ETDEWEB)

A model of formation of cosmic ray antiproton spectrum in plasma consisting mainly of electron-positron pairs (nsub(+-)/nsub(p) > or approximately 10) is considered. Additional energy losses due to Coulomb collisions in plasma provide significant increase of the antiproton flux in the energy range < or approximately 1 GeV. Calculated anti p/p ratio is in a satisfactory agreement with the observational data.

Energy Technology Data Exchange (ETDEWEB)

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.

Energy Technology Data Exchange (ETDEWEB)

The performance of five well-known photosynthesis-light equations is compared by presenting a wide range of solutions in the form of dimensionless nomographs for the case where photosynthetically available radiation (PAR) reduces exponentially down the water column and is distributed sinusoidally through the photoperiod. These provide a simple means of calculating daily photosynthesis at any depth (e.g. at a benthic layer), or through a water column, avoiding the need to perform complex integrations. An examination is made of the accuracy of common approximate methods for calculating daily photosynthesis, assuming constant PAR. For optically deep water a modification is proposed to Talling's planimetric solution, to enable daily photosynthesis to be calculated more accurately, yet simply, over the whole range of possible PAR values. The errors induced by approximating the ...

Energy Technology Data Exchange (ETDEWEB)

We have examined the theory of NMR multiple echoes developed for solid {sup 3}He to determine whether multiple echoes could be observed in solid hydrogen. We were particularly interested in the possibility of testing for low frequency quantum tunneling motions in solid hydrogen by the observation of multiple echoes. We find that for easily accessible nuclear spin polarizations, P > 12%, multiple echoes would be observed for HD impurities in solid parahydrogen if motional narrowing is effective in increasing the HD nuclear spin-spin relaxation time T{sub 2} to the order of 1 msec. These values for T{sub 2}, which have been observed for HD impurity concentrations of the order of 1%, are larger than the calculated rigid lattice values and can be attributed to quantum tunneling at frequencies of the order of 1kHz.

British Library Electronic Table of Contents (United Kingdom)

This paper presents a method to evaluate and improve the performance of quantum dot infrared photodetectors (QDIPs). We proposed a device model for QDIPs. The developed model accounts for the self-consistent potential distribution, features of the electron capture and transport in realistic QDIPs in dark and illumination conditions. This model taking the effect of donor charges on the spatial distribution of the electric potential in the QDIP active region. The model is used for the calculation of the dark current, photocurrent and detectivity as a function of the structural parameters such as applied voltage, doping QD density, QD layers, and temperature. It explains strong sensitivity of dark current to the density of QDs and the doping level of the active region. In order to confirm our...

British Library Electronic Table of Contents (United Kingdom)

The principal objective of this study is to formulate an effective optimal fuel management strategy for the TRIGA MARK II research reactor at AERE, Savar. The core management study has been performed by utilizing four basic types of information calculated for the reactor: criticality, power peaking, neutron flux and burnup calculation. This paper presents the results of the burnup calculations for TRIGA LEU fuel elements. The fuel element burnup for approximately 20 years of operation was calculated using the TRIGAP compute code. The calculation is performed in one-dimensional radial geometry in TRIGAP. Inter-comparison of TRIGAP results with other two calculations performed by MVP-BURN and MCNP4C-ORIGEN2.1 show very good agreement. Reshuffling at 20,000MWh step provides the highest core l...

International Nuclear Information System (INIS)

It is demonstrated that tachyons do not violate the principles of relativity, and that, with the aid of a reinterpretation principle to eliminate negative energies, tachyons can be characterized as particles of real, spacelike 4-momentum. The classical, charged tachyon is treated within conventional electromagnetic theory, and in an explicitly Lorentz-invariant way. It is shown that a charged tachyon would not emit electromagnetic radiation in a vacuum regardless of its state of motion. A theory based on the real-energy solutions of the Klein-Gordon equation with imaginary mass is shown to provide the best opportunity for describing spinless tachyons in quantum field theory. The theory should be Lorentz-invariant, incorporate the reinterpretation principle to remove negative energies, and be as close as possible to conventional quantum theory. The proposal of Arons and Sudarshan is adopted as best fulfilling these requirements. A ...

International Nuclear Information System (INIS)

The nuclear shapes of transitional Mo isotopes are calculated by means of a model based on the cranking approximation and the Strutinksy method. The recent experimental results of the high-spin spectroscopy and lifetime measurement of "8"7Mo are studied in detail and explained by the evolution of the #gamma#-deformation with the quasiparticle configurations. The shape calculations with the modified-harmonic-oscillator potential give a critical neutron number N #>=# 47 for the spherical shape of the Mo isotopes. (orig.).

International Nuclear Information System (INIS)

The electron scattering form factor for excitation of the 1"+ state of "8"8Sr at 3.486 MeV has been calculated in the quasiparticle random phase approximation (QRPA). The disagreement between the data and restricted shell-model calculations can be explained in terms of the pairing correlations introduced by the QRPA; no #DELTA#-h admixtures are required. (orig.).

CERN Document Server

Assuming the gluon field is well approximated by instanton configurations we derive a light quarks determinant and calculate its contribution to the specific heavy quarks correlators -- namely, the heavy quark propagator and heavy quark-aniquark correlator, receiving the instanton generated light-heavy quarks interaction terms contributions. With these knowledge we calculate the light quark contribution to the interaction between heavy quarks, which might be essential for the properties of a few heavy quarks systems.

International Nuclear Information System (INIS)

The electronic structures of BaSnO_3, BaSbO_3, and BaPbO_3, calculated using an extended general-potential linearized augmented-plane-wave method, are reported. The electronic structures of BaSnO_3 and its 6s analog BaPbO_3 are found to be very different, explaining the absence of superconductivity in the Ba(Sn,Sb)O_3 system. These differences are explained by a combination of the relativistic lowering of the 6s states and ion-size effects. Muffin-tin-approximation augmented-plane-wave calculations for BaSnO_3 are also reported and the utility of the muffin-tin approximation for this and similar materials is discussed in terms of the differences between the two sets of calculations.

International Nuclear Information System (INIS)

The electron-phonon spectral distribution function #alpha#"2(#omega#) F (#omega#) has been calculated for niobium. The electron energy bands and wave functions were obtained from a self-consistent augmented-plane-wave muffin-tin potential, and the electron-phonon matrix elements were evaluated using the so-called rigid-ion approximation. With this approximation it is found that #alpha#"2(#omega#) is constant over the whole energy spectrum. The electron-phonon mass enhancement has also been calculated for local regions of the Fermi surface and found to be anisotropic. The calculated local values of the enhancement do not agree with experimental values available for different orbits from de Haas--van Alphen measurements. The discrepancy seems to arise because the bare-rigid-ion matrix elements are relatively small between states with nearly pure l = 2 character.

International Nuclear Information System (INIS)

We present a new relativistic bound-state formalism for two interacting Fermi-Dirac particles. The kernel of the integral equation for the bound-state system is generated by summing Feynman scattering amplitudes and multiplying by a bound-state amplitude. The method is illustrated through calculations of the hyperfine and fine splittings of positronium up to order #alpha#"5. Our calculations of the one-loop contributions are carried out in the explicitly covariant Feynman gauge. We also present new results for the hyperfine and fine splittings in positronium to order #alpha#"5 for arbitrary principal quantum number n, which are easily obtained owing to the virtue of conceptual and calculational simplicity of our formalism. In addition, we present the one-loop renormalization scheme in our formalism. (author).

International Nuclear Information System (INIS)

The subject of quantum optics has undergone considerable development in the last twenty-five years. Spurred by the invention of the laser, the theoretical understanding of the coherence and statistical properties of optical beams has now attained a stage of maturity where it is possible to treat different kinds of light sources. Over approximately the latter half of this period of development in quantum optics, the free-electron laser (FEL) has been developed to the point where it is now regarded as a tunable light source of considerable versatility, with prospects of producing radiation over a wide range of wavelengths at large levels of power. Since the basic mechanism for radiation gain in an FEL can be understood in classical terms, much of the literature on the subject does not need to venture outside the domain of classical physics. However, it is natural that the coherence and statistical properties of photon beams ...

Energy Technology Data Exchange (ETDEWEB)

Volumetric properties of liquid mixtures of neon and hydrogen have been calculated using path integral hybrid Monte Carlo simulations. Realistic potentials have been used for the three interactions involved. Molar volumes and excess volumes of these mixtures have been evaluated for various compositions at 29 and 31.14 K, and 30 atm. Significant quantum effects are observed in molar volumes. Quantum simulations agree well with experimental molar volumes. Calculated excess volumes agree qualitatively with experimental values. However, contrary to the existing understanding that large positive deviations from ideal mixtures are caused due to quantum effects in Ne{endash}H{sub 2} mixtures, both classical as well as quantum simulations predict the large positive deviations from ideal mixtures. Further investigations using two other Ne{endash}H{sub 2} potentials of ...

International Nuclear Information System (INIS)

Based on the generalized gradient approximation (GGA) of density functional theory (DFT) and the full-potential linearized augmented plane wave (FLAPW) at the level including all electrons, the lattice parameters of graphite are calculated and optimized. Some elastic wave velocities transmitted in graphite are deduced. Using the methods of elastic wave velocity method and the atomic displacement method, the Debye frequency of graphite is obtained. The standard heat capacity, entropy, sublimation enthalpy of graphite is deduced at 289.5 k and 1 atm. The calculated results are discussed and compared with experimental data. (authors)

Energy Technology Data Exchange (ETDEWEB)

When a highly collimated beam of particles is aimed along the atomic rows of an aligned single crystal, the averaging effect of high speed motion results, to the lowest order of approximation, in crystal electric fields which are transverse to the atomic rows. The enormous magnitude of the crystal transverse electric fields is unsurpassed by any other known earth-bound macroscopic sources. For example, the field strengths along the <100> axis of tungsten at 77 K approach 9{center dot}10{sup 13}V/m. Thus quantum electrodynamic (QED) processes in strong fields which are thought to occur only in the extra-terrestrial environment can now be investigated in the laboratory. Here we review the results of measurements performed at the SPS facility in CERN using highly collimated beams of electrons, positrons and photons in the 20-200 GeV range, and germanium crystals cooled to 77 K with thicknesses ranging from 0.07 mm to 1.40 mm. The focus is on ...

Science.gov (United States)

We describe calculations of the energy loss, range, stopping power, multiple scattering, and other related properties of a high-energy heavy-ion beam at any one of a set of beam line elements. A beam line element (e.g., any beam modification, detection, or control device) is characterized by its thickness, areal density, aperture, and function. The loss of multiply scattered particles to any finite-aperture detector is calculated in the small-angle approximation, and the position of the Bragg peak, as given by particles stopping in the second of two ionization chambers used for Bragg curve measurements, is estimated. A general purpose computer program, PROPAGATE, has been written to allow addition, deletion, and modification of the beam line elements used in the calculation and to provide a convenient means of repeating such calculations for arbitrary beam lines. ...

British Library Electronic Table of Contents (United Kingdom)

We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, p bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated p bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the p bridge.

Science.gov (United States)

The electronic transitions and photodissociation of the bromine molecule were studied in the visible-near UV continuum using dynamic simulation. The molar extinction coefficients in this study were obtained in numerical calculations. The quantum yields of the spin-orbit Br*(2 P 1/2) product at different photon frequencies were determined. Time-dependent density functional theory was used to analyze the highest five occupied and lowest five unoccupied Br2 orbitals. The transition to the 1? u state was found to be most probable in the visible-near UV absorption range.

CERN Document Server

A fermionic - based on Grassmann--Berezin calculus of anticommuting variables - topological quantum field theory (TQFT) is considered, mainly in three dimensions. It is defined for piecewise-linear manifolds and, for a given triangulation, deals only with a finite number of variables. Despite its simple nature, it can distiguish between lens spaces L(7,1) and L(7,2). And despite its origin from a kind of Reidemeister torsion, it does this without using nontrivial representations of the fundamental group. Also, symbolic calculations are presented giving strong evidence of existence of similar theory in four dimensions.

Energy Technology Data Exchange (ETDEWEB)

An IEC-TDG waveform analysis program that can accurately calculate the waveform parameters in waveforms containing much noise as well as waveforms based on the IEC 1083-2 standard was developed in the impulse voltage and current test field. In the conventional curve fitting method, it is difficult to solve the non-linear equation directly when obtaining waveform parameters from the assigned discrete data. An approximate solution method is low in precision. Therefore, the residual between the standardized data and approximate function was calculated for high-speed Fourier transformation. Unrelated components were eliminated from the calculated frequency spectrum to synthesize waveforms. An L-M method is used for analysis. The solution is first tracked by a maximum diving method. If the convergence is judged to have been largely promoted, the method is switched into a Newton method to ...

Science.gov (United States)

Within the framework of the cluster approach and the semiempirical SCF MO LCAO method in the CNDO/BW valence approximation, possible pathways have been compared for the dehydroxylation of aluminosilicate systems. It has been shown that dehydroxylation as a result of splitting of a water molecule from an acidic bridge hydroxyl group and a more basic terminal group Al-OH is the most energyfavorable. Apparently, such a dehydroxylation pathway is primarily characteristic for amorphous aluminosilicates. Typical of crystalline aluminosilicates at moderate heat-treating temperature is dehydroxylation through splitting of a water molecule from an acidic bridge hydroxyl group and a neutral Si-OH group; at higher temperatures, there is a possible pathway of dehydroxylation of highsilica zeolites as a result of condensation of two acidic surface hydroxyls.

CERN Document Server

We review and extend in several directions recent results on the asymptotic safety approach to quantum gravity. The central issue in this approach is the search of a Fixed Point having suitable properties, and the tool that is used is a type of Wilsonian renormalization group equation. We begin by discussing various cutoff schemes, i.e. ways of implementing the Wilsonian cutoff procedure. We compare the beta functions of the gravitational couplings obtained with different schemes, studying first the contribution of matter fields and then the so-called Einstein-Hilbert truncation, where only the cosmological constant and Newton's constant are retained. In this context we make connection with old results, in particular we reproduce the results of the epsilon expansion and the perturbative one loop divergences. We then apply the Renormalization Group to higher derivative gravity. In the case of a general action quadratic in curvature we recover, within certain ...

International Nuclear Information System (INIS)

The method of superposition of configurations was applied to the triplet sigma, pi, and delta states of HeH"+ which correlate to the separated atom states of principal quantum number less than or equal to 3. The calculations were done for internuclear separations, 0< or =R< or =65.5 a.u., on a mesh adequate for interpolation. Similar calculations on the singlet states have already been reported. The present calculations complete the accurate evaluation of the potential energy curves for this system which are required for low- and intermediate-energy collision studies. In addition to the energy eigenvalues and eigenfunctions, dipole, gradient, and radial coupling matrix elements were calculated for the sigma and pi states. Primarily, this paper presents information on the eigenvalues. The accuracy of the triplet-state calculations is comparable to that ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Energy Technology Data Exchange (ETDEWEB)

Formulae are obtained for the angular correlation function of inelastically scattered ..cap alpha.. particles and ..gamma.. quanta of a pure EL multipolarity, which are emitted by an excited nucleus, in the case of exchange processes, if distortions are introduced into the eikonal approximation. The matrix element of the exchange processes is considered as a coherent sum of contributions from two mechanisms: replacement and stripping of a heavy particle. Concrete calculations are performed for the reaction /sup 12/C(..cap alpha.., ..cap alpha..'..gamma..)/sup 12/C. The obtained results show that the developed formalism enables one to get an agreement between the theoretical angular correlation functions with the experimental data at reasonable values of the calculation parameters.

International Nuclear Information System (INIS)

The invention refers a procedure of radiation dose control in irradiated tissues during electron-beam therapy. It aims at meeting the planned radiation dose for diseased tissues and taking care of the healthy ones. Therefore, the dose distribution required is determined before irradiation in consideration of such factors as energy-dependence of detector sensitivity, self-absorption within the tissue, and relative biological effectiveness. Furthermore, the expected intensity distribution of secondary quantum radiation excited in the irradiated tissue is calculated. A radiation detector for local resolution is used for registration. During irradiation the calculated intensity distribution is compared with the measured one. The invention is applicable in radiation therapy with monoenergetic electron beams.

International Nuclear Information System (INIS)

A conformational analysis of ethyl azidoformate (EAF) has been carried out by the MINDO/3 quantum-chemical method. It has been shown that EAF exists in the form of two conformers differing with respect to rotation around the C-N bond. Complete optimization of the geometry has been carried out for both conformers. It has been found that the transoid conformation is planar and that the cisoid conformation is nonplanar. The height of the rotation barrier is 15.4 kcal/mole. The optimal geometry of the transition state has been calculated. It has been noted that a significant role in the mechanism of the conformational transition is played by the inversion of a nitrogen, which facilitates the transition. The results of the calculation have been confirmed by IR-spectroscopic data.

International Nuclear Information System (INIS)

The authors present a summary of the present state of the quantum field theory of tachyons. (W.D.L.).

CERN Document Server

An introduction to recent developments in several active topics at the interface between algebra, geometry, topology and quantum field theory

International Nuclear Information System (INIS)

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and ...

International Nuclear Information System (INIS)

Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems. In this context large nonlinear generalized eigenvalue problems must be solved repeatedly to calculate the electronic ground state of a solid or molecule. Due to the nonlinear nature of this problem, an iterative solution of the eigenvalue problem can be more efficient provided it does not disturb the convergence of the self-consistent-field problem. The blocked Davidson method is one of the widely used and efficient schemes for that purpose, but its performance depends critically on the preconditioning, i.e. the procedure to improve the search space for an accurate solution. For more diagonally dominated problems, which appear typically for plane wave based pseudopotential calculations, the inverse of the ...

Energy Technology Data Exchange (ETDEWEB)

The schematic model is extended to open-shell nuclei. The quasiparticle random-phase approximation plus core polarization are used to calculate multipole matrix elements M/sub n/ and M/sub p/. Calculated trends in the ratio of deformation parameters ..beta../sub n//..beta../sub p/ are compared with experimental ratios for several sets of isotopes and isotones. The systematics indicate a rather abrupt change toward equality of ..beta../sub n/ and ..beta../sub p/ when N or Z is changed from a closed-shell value.

International Nuclear Information System (INIS)

The self-consistent relativistic linearized-augmented-plane-wave method is applied to local-density calculation of electronic structure of TmS. It is found that thulium monosulphide is a compound with a trivalent state of thulium. The influence of spin-orbital interaction is shown for different symmetry states of electrons. Calculated densities of states are used for the estimation of the electron-phonon coupling constant. And in conclusion it is shown that TmS is a high temperature Kondo-like system. (author).

International Nuclear Information System (INIS)

The formation of the ions charge and energy distributions of the ions slowed down or randomly changing their charge in the collisions with the medium particles are studied. The effect of the ions dispersion by the charge on the Bragg curve form is investigated. The proposed diffusion approximation for the heavy ions kinetic equation makes it possible to determine simply the parameters of the ions distribution by charge and energy on the whole way of the ions motion. The relation between the ions charge distribution characteristics and the cross sections of the ionization-recombination processes is indicated. The ions distributions, calculated in the proposed analytical model, are compared with the results of the numerical calculations. Good agreement between the analytical, numerical and experimental results is obtained

International Nuclear Information System (INIS)

Local-density-functional calculations of the energy bands, equilibrium lattice constant, bulk modulus, and cohesive energy have been performed using a newly developed self-consistent full-potential linearized augmented-plane-wave (LAPW) program. Scalar-relativistic effects are included for the band states, and the core-level states are treated fully relativistically in a central-field approximation. Excellent agreement is obtained with the experimental lattice constant and bulk modulus. Generally good agreement is obtained with the scalar-relativistic pseudopotential results of Bylander and Kleinman. In this context, the impact of various approximations used in including the core states is assessed, and these findings are related to the frozen-core and pseudopotential approximations, especially with regard to the treatment of the somewhat overlapping 5p semicore states and their effect on ground-state ...

International Nuclear Information System (INIS)

First-principles plane-wave pseudopotential and full-potential linearized-augmented plane-wave methods have been used to study the elastic and electronic properties of several potential superhard RuO_2 phases. The structures, relative stabilities, and the elastic constants and bulk moduli of these phases have been calculated within local-density approximation (LDA) and generalized gradient approximation (GGA). In RuO_2, the LDA and GGA approximations yield smaller and larger lattice constants, respectively, for the Pa3-bar-RuO_2 structure. The internal structural parameter for oxygen atoms in the Pa3-bar structure has a volume dependence that differs from the experimental result and therefore implies a significantly different compression mechanism. The calculated bulk moduli are very similar for the fluorite and Pa3-bar structures and therefore apparently independent of the internal ...

Energy Technology Data Exchange (ETDEWEB)

A novel two-phase flow management process useful for active thermal power rejection in space is introduced. The process serves as a condenser in a Rankine cycle and is applicable for thermal energy management needs in low gravity environments. Benefit is derived from the ability to utilize the high specific energy transport capability of two-phase flow, while not requiring mass-intensive solutions nor complex control strategies to maintain design energy balance integrity. Initial design calculations for a hypothetical space vapor cycle demonstration experiment were done and a steady-state computer model of the novel condensing process was created and used to evaluate its potential to maintain the design energy balance of the experiment. The experiment (approximately 28 kg) was a supercritical organic thermal loop operating between 500 and 400 Kelvin at a mass flow of 1 grain per second; using R-113 as the working fluid and rejecting all of its ...

Energy Technology Data Exchange (ETDEWEB)

We provide an example in which the Heisenberg and the Schroedinger pictures of quantum mechanics give different results, thus confirming the statement of P.A.M. Dirac that the two pictures may lead to inequivalent results. We consider a one-dimensional nonrelativistic charged harmonic oscillator (frequency {omega}{sub 0} and mass m), and take into account the action of the radiation reaction and the vacuum electromagnetic forces on the charged oscillator. We show that the Heisenberg picture gives the correct value, {Dirac_h}{omega}{sub 0}/2, for the ground state energy of the harmonic oscillator in both cases of classical and quantized vacuum fields. In the case of the Schroedinger picture, considering classical vacuum fields, and using a simple calculation for the classical radiation reaction force that is valid in the limit of large mass (mc{sup 2} >> {Dirac_h}{omega}{sub 0}), we obtain the value {Dirac_h}{omega}{sub 0} for the ...

International Nuclear Information System (INIS)

The results for development of methods and computer programs for integrated optimization of parameters of perspective fast reactors are given. The possibilities of the program for the reactor campaign calculation are analysed. This program is based on utilisation of the Bubnov-Galerkin method and Wigner disturbance theory. The possibility of application of approximation methods for the optimization researches is discussed. The results of development of the programs for complex reactor computations with account of control rods system and change of physical parameters in the reactor campaign are discussed. (author).

International Nuclear Information System (INIS)

The electron-phonon coupling constant lambda has been calculated for vanadium. The electron energy bands and wave functions were obtained from a model augmented plane wave muffin-tin potential. The electron-phonon matrix elements were evaluated using the rigid-ion approximation and the measured phonon spectra. The results show that lambda is strongly affected by d-f scattering.

International Nuclear Information System (INIS)

A new semi-empirical algorithm for the radial distribution of dose is compared with available data. The algorithm is used to calculate the inactivation cross section for dry enzymes and viruses using an extended target model of a 1-hit detector. Agreement with data is at about the 15% level, approximating the precision of the data itself. (author).

International Nuclear Information System (INIS)

The effect of two-body nature of the nuclear shell model potential on the recent numerical calculations of the nuclear level density has been examined. For the two most widely used single particle energy level schemes based on harmonic oscillator and Woods-Saxon potential, this effect is shown to significantly modify the excitation energy dependence of the level densities. (author).

Energy Technology Data Exchange (ETDEWEB)

Most algorithms for three-dimensional (3D) reconstruction from electron micrographs assume that images correspond to projections of the 3D structure. This approximation limits the attainable resolution of the reconstruction when the dimensions of the structure exceed the depth of field of the microscope. We have developed two methods to calculate a reconstruction that corrects for the depth of field. Either method applied to synthetic data representing a large virus yields a higher resolution reconstruction than a method lacking this correction.

International Nuclear Information System (INIS)

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 ...

British Library Electronic Table of Contents (United Kingdom)

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local (spin-)density approximation, ion cores are described by pseudopotentials. We have utilized a new algorithm for solving the Kohn-Sham equations that is formulated entirely in coordinate space and, thus, permits straightforward control of the spatial resolution. Our numerical method is particularly suitable for modern parallel computer architectures; we have thus been able to combine an unrestricted simulated annealing procedure with electronic structure calculations of high spatial resolution, corresponding to a plane-wave cutoff of 954 eV for Mg. We report the geo...

Energy Technology Data Exchange (ETDEWEB)

Recently, we showed (Yu, Phys. Rev. E 58 (1998) 4991) that the widely used simulation code TDA3D, even though a single-frequency code, can be used to determine the power spectrum in the SASE process with excellent approximation in the exponential growth regime. In this paper, we apply this method to the BNL Cornell Wiggler A SASE experiment as an example. When the gain is not very high, there are many modes in the radiation, which seems to make the analytical calculation very difficult. However, we show that the increment of the radiation due to SASE over the spontaneous radiation can be expanded in terms of guided modes with rapid convergence. Thus when the spontaneous radiation is subtracted from the SASE power during the calculation, there is a good agreement between the analytical theory and the numerical simulation.

Energy Technology Data Exchange (ETDEWEB)

A fast multipole transformation is adapted to the evaluation of summations that occur in global climate calculations when transforming between spatial and spherical harmonic representations. For each summation, the timing of the fast multipole transformation scales linearly with the number of latitude gridpoints, but the timing for direct evaluations scales quadratically. In spite of a larger computational overhead, this scaling advantage renders the fast multipole method faster than direct evaluation for transformations involving greater than approximately 300 to 500 gridpoints. Convergence of the fast multipole transformation is accurate to machine precision. As the resolution in global climate calculations continues to increase, an increasingly large fraction of the computational work involves the transformation between spatial and spherical harmonic representations. The fast multipole transformation offers a significant ...

CERN Document Server

We present analytic and numerical results which illustrate the effects of Jupiter's accretion of nebular gas and the planet's radial migration on its Trojan companions. Initially, we approximate the system by the planar circular restricted three-body problem and assume small Trojan libration amplitudes. Employing an adiabatic invariant calculation, we show that Jupiter's thirty-fold growth from a $10 M_\\oplus$ core to its present mass causes the libration amplitudes of Trojan asteroids to shrink by a factor of about 2.5 to $\\sim 40%$ of their original size. The calculation also shows that Jupiter's radial migration has comparatively little effect on the Trojans; inward migration from 6.2 to 5.2 AU causes an increase in Trojan libration amplitudes of $\\sim4%$. In each case, the area enclosed by small tadpole orbits, if made dimensionless by using Jupiter's semimajor axis, is approximately conserved. ...

Energy Technology Data Exchange (ETDEWEB)

When quantum molecular dynamics (QMD) is applied to the nuclear reactions in theory of relativity region, a number of problems arise, and in order to solve them, the prescription of the extension of ordinary nonrelativistic QMD is introduced, and the analysis of proton incidence reaction by using it is shown. By introducing the interaction corresponding to Lorentz transformation, the problems were solved. QMD is the semiclassical simulation that treats the motion of nucleons represented by Gauss wave packet. The motion of wave packet center is expressed by Newton equations and two-nucleon collision. The introduction of the interaction corresponding to Lorentz transformation is explained. As the result of the introduction, through the relative distance of two particles, the interaction becomes to depend on momentum. The phase distribution function of one body corresponding to Lorentz transformation is used for calculating the final state Pauli ...

CERN Document Server

In order to describe quantum heat engines, here we systematically study isothermal and isochoric processes for quantum thermodynamic cycles. Based on these results the quantum versions of both the Carnot heat engine and the Otto heat engine are defined without ambiguities. We also study the properties of quantum Carnot and Otto heat engines in comparison with their classical counterparts. Relations and mappings between these two quantum heat engines are also investigated by considering their respective quantum thermodynamic processes. In addition, we discuss the role of Maxwell's demon in quantum thermodynamic cycles. We find that there is no violation of the second law, even in the existence of such a demon, when the demon is included correctly as part of the working substance of the heat engine.

CERN Document Server

By using a laser and maser in tandem, it is possible to obtain laser action in the hot exhaust gases involved in heat engine operation. Such a "quantum afterburner" involves the internal quantum states of working gas atoms or molecules as well as the techniques of cavity quantum electrodynamics and is therefore in the domain of quantum thermodynamics. As an example, it is shown that Otto cycle engine performance can be improved beyond that of the "ideal" Otto heat engine.

International Nuclear Information System (INIS)

Surface energy of III-V semiconductors ended by (110) clean surface and surface covered by atomic monolayer of aluminium, copper and sulfur has been calculated. We have used the Greens-function technique based on the scheme of linear muffin-tin orbitals in the atomic sphere approximation (LMTO-ASA) for the crystal potential and width the local density approximation (LDA) for electrons. Two types of coverage are considered: full monolayer with two additional atoms per two-dimensional unit cell and half monolayer with one additional atom per unit cell. Full monolayer of metallic atoms increases the surface energy. Cu atoms lead to greater destabilization than Al atoms. Sulfur atoms stabilize (110) surface for all considered compounds. (author)

International Nuclear Information System (INIS)

Autoionizing and Auger transitions in atomic manganese and samarium have been experimentally investigated by observation of the ejected electrons in the energy region 0 to 40 eV following electron impact excitation with incident beams in the energy range 15-500 eV. Seventy-four spectral features are tabulated for manganese and a number of new assignments have been made based on pseudo-relativistic Hartree-Fock calculations and quantum defect analysis. A similar study of samarium reveals only a number of broad features in the ejected-electron energy range 8-10 eV. Three features have been observed consistently in the ejected-electron spectrum of samarium and assigned by comparison with previous work. (author).

CERN Document Server

We study general two-dimensional sigma-models which do not possess manifest Lorentz invariance. We show how demanding that Lorentz invariance is recovered as an emergent on-shell symmetry constrains these sigma-models. The resulting actions have an underlying group-theoretic structure and resemble Poisson--Lie T-duality invariant actions. We consider the one-loop renormalization of these models and show that the quantum Lorentz anomaly is absent. We calculate the running of the couplings in general and show, with certain non-trivial examples, that this agrees with that of the T-dual models obtained classically from the duality invariant action. Hence, in these cases solving constraints before and after quantization are commuting operations.

CERN Document Server

We consider various modifications of the Weyl-Moyal star-product, in order to obtain a finite range of nonlocality. The basic requirements are to preserve the commutation relations of the coordinates as well as the associativity of the new product. We show that a modification of the differential representation of the Weyl-Moyal star-product by an exponential function of derivatives will not lead to a finite range of nonlocality. We also modify the integral kernel of the star-product introducing a Gaussian damping, but find a nonassociative product which remains infinitely nonlocal. We are therefore led to propose that the Weyl-Moyal product should be modified by a cutoff like function, in order to remove the infinite nonlocality of the product. We provide such a product, but it appears that one has to abandon the possibility of analytic calculation with the new product.

Energy Technology Data Exchange (ETDEWEB)

The development of nano/molecular devices will require atomic-sized electrical contacts or nano metric conductors for wiring. As metal nano wires exhibit quantized conductance at room temperature, quantum transport effects will play an important role in the practical implementation of nano devices. As copper is currently used as interconnecting metal in standard microelectronics, the characterization of Cu nano wire properties deserves special attention. In this work, we show a detailed study of structural and electronic properties of atomic-sized Cu wires. In particular, we have established a complete correlation between the conductance and the structure by associating real-time atomic resolution transmission electron microscopy imaging with molecular dynamic simulations, conductance measurements and conductance calculations. Our study has revealed the structural relaxation of Cu wires forming a pentagonal atomic arrangement along the [110] ...

CERN Document Server

Neutron stars are sensitive laboratories for testing general relativity, especially when considering deviations where velocities are relativistic and gravitational fields are strong. One such deviation is described by dynamical, Chern-Simons modified gravity, where the Einstein-Hilbert action is modified through the addition of the gravitational parity-violating Pontryagin density coupled to a field. This four-dimensional effective theory arises naturally both in perturbative and non-perturbative string theory, loop quantum gravity, and generic effective field theory expansions. We calculate here Chern-Simons modifications to the properties and gravitational fields of slowly spinning neutron stars. We find that the Chern-Simons correction affects only the gravitomagnetic sector of the metric to leading order, thus introducing modifications to the moment of inertia but not to the mass-radius relation. We show that an observational determination ...

British Library Electronic Table of Contents (United Kingdom)

Abstract We suggest a simple scheme for automatically determining the width parameter of smearing methods of the Brillouin zone integration in electronic structure calculation. The scheme retains one free parameter that at any time can be eliminated by choosing a denser k-space mesh until the desired accuracy is obtained. The tests are carried out in the context of Methfessel-Paxton smearing. This adaptive Gaussian smearing (AGS) is easily implemented, variational with respect to partial occupancies and free from spurious occupancies that are negative or larger than one. Its convergence properties are similar to those obtained with the modified tetrahedron method for energy resolution of -0.1 meV. 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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Quantum computers hold great promises for the future of computation. In this paper, this new kind of computing device is presented, together with a short survey of the status of research in this field. The principal algorithms are introduced, with an emphasis on the applications of quantum computing to physics. Experimental implementations are also briefly discussed.

Science.gov (United States)

During the entire performance period, from 12 May 2003 through 31 December 2006, we have conducted theoretical and computational research on quantum control problems central to quantum computation. In particular we completed a thorough and rigorous analys...

CERN Document Server

In this work we study the dephasing mechanism of a double quantum-dot system, which includes two electrons and a nearby quantum point contact (QPC) as a measurement device. We obtain that the QPC-induced decoherence is on time scales of microseconds. We also find that the electrons will be delocalized after continuous measurement, irrespectively of the initial conditions, and the frequent repeated measurements will localize the system, which is consistent with the quantum Zeno effect. Further, we consider the situation that the double quantum-dot system is irradiated by a microwave field.

Energy Technology Data Exchange (ETDEWEB)

Visual excitation is initiated by the absorption of a photon by the 11-cis retinal chromophore bound within the pigment called rhodopsin. We have used a variety of vibrational spectroscopies to obtain information about the vibrational nuclear dynamics that lead to this efficient photochemical isomerization. The cis-trans isomerization in rhodopsin is complete in only 200 fs. The extreme speed of this process, which is consistent with the {approximately}50 fs lifetime indicated by the spontaneous emission yield, suggests that the photochemistry involves non-stationary states or vibrational coherence. Recent studies have in fact observed vibrationally coherent oscillations of the ground state photoproduct called bathorhodopsin following impulsive excitation of the rhodopsin reactant. This conclusively demonstrates that the isomerization process in rhodopsin is vibrationally coherent. These observations further suggest that the isomerization ...

Energy Technology Data Exchange (ETDEWEB)

Anomalous fading of the feldspar infrared stimulated luminescence (IRSL) signal hampers possibilities of using feldspar IRSL to obtain burial ages for sediments beyond the dating range of quartz optically stimulated luminescence. Here, we propose a new approach to quantify anomalous fading of the feldspar IRSL signal over geological burial times based on laboratory fading experiments. The approach builds on the description of the quantum mechanical tunnelling process recently proposed by Huntley [2006. An explanation of the power-law decay of luminescence. J. Phys. Condensed Matter 18, 1359-1365]. We show that our methods allow the construction of un-faded and natural IRSL dose-response curves as well as anomalous fading rates in field saturation. The predicted level of field saturation closely approximates the measured saturation level for five samples from fluvial deposits (Lower Rhine) known to be older than 1 Ma. The modelled anomalous ...

Energy Technology Data Exchange (ETDEWEB)

Mass shift of accelerated charges-sources of a massive vector and massive scalar fields, are considered in an approximation which is classical with respect to the charge motion but quantum with respect to their interaction with their proper field. For uniformly accelerated charges the mass shifts are expressed in terms of cylindrical functions of the quantum parameter ..mu..c/sup 3//h/2..pi..w/sub 0/ which is the ratio of the mass ..mu.. of the proper field quanta to the charge acceleration w/sub 0/. For finite positive values of the parameter both the imaginary and real parts of the shifts are nonvanishing and negative. For ..mu -->..0 the real part of the mass shift of a vector charge tends to the classical value -..cap alpha..h/2..pi..w/sub 0//2c/sup 3/ obtained earlier, thereas that of the scalar charge tends to zero. These and other properties of the shifts as functions of ..mu.. are studied by taking into account ...

CERN Document Server

Theory of quantum games is relatively new to the literature and its applications to various areas of research are being explored. It is a novel interpretation of strategies and decisions in quantum domain. In the earlier work on quantum games considerable attention was given to the resolution of dilemmas present in corresponding classical games. Two separate quantum schemes were presented by Eisert et al. and Marinatto and Weber to resolve dilemmas in Prisoners' Dilemma and Battle of Sexes games respectively. However for the latter scheme it was argued that dilemma was not resolved. We have modified the quantization scheme of Marinatto and Weber to resolve the dilemma. We have developed a generalized quantization scheme for two person non-zero sum games which reduces to the existing schemes under certain conditions. Applications of this generalized quantization scheme to quantum ...

Energy Technology Data Exchange (ETDEWEB)

We survey results in lattice quantum chromodynamics from groups in the USQCD Collaboration. The main focus is on physics, but many aspects of the discussion are aimed at an audience of computational physicists.

Energy Technology Data Exchange (ETDEWEB)

At the occasion of the OECS conference in Madrid, we give a succinct account of some recent predictions in the spectroscopy of a quantum dot in a microcavity that remain to be observed experimentally, sometimes within the reach of the current state of the art.

Science.gov (United States)

Improved quantum-cascade lasers. (QCLs) are being developed as electri- ... These devices would supplant gas lasers as far-infrared sources. ...

CERN Document Server

A novel algebraic topology approach to supersymmetry (SUSY) and symmetry breaking in quantum field and quantum gravity theories is presented with a view to developing a wide range of physical applications. These include: controlled nuclear fusion and other nuclear reaction studies in quantum chromodynamics, nonlinear physics at high energy densities, dynamic Jahn-Teller effects, superfluidity, high temperature superconductors, multiple scattering by molecular systems, molecular or atomic paracrystal structures, nanomaterials, ferromagnetism in glassy materials, spin glasses, quantum phase transitions and supergravity. This approach requires a unified conceptual framework that utilizes extended symmetries and quantum groupoid, algebroid and functorial representations of non-Abelian higher dimensional structures pertinent to quantized spacetime topology and state space geometry of ...

CERN Document Server

We improve the steady-state ab initio laser theory (SALT) of Tureci et al. by expressing its fundamental self-consistent equation in a basis set of threshold constant flux states that contains the exact threshold lasing mode. For cavities with non-uniform index and/or non-uniform gain, the new basis set allows the steady-state lasing properties to be computed with much greater efficiency. This formulation of the SALT can be solved in the single-pole approximation, which gives the intensities and thresholds, including the effects of nonlinear hole-burning interactions to all orders, with negligible computational effort. The approximation yields a number of analytic predictions, including a "gain-clamping" transition at which strong modal interactions suppress all higher modes. We show that the single-pole approximation agrees well with exact SALT calculations, particularly for high-Q cavities. Within ...

Energy Technology Data Exchange (ETDEWEB)

The in situ assembly states of the glucose transport carrier protein in the plasma membrane and in the intracellular (microsomal) storage pool of rat adipocytes were assessed by studying radiation-induced inactivation of the D-glucose-sensitive cytochalasin B binding activities. High energy radiation inactivated the glucose-sensitive cytochalasin B binding of each of these membrane preparations by reducing the total number of the binding sites without affecting the dissociation constant. The reduction in total number of binding sites was analyzed as a function of radiation dose based on target theory, from which a radiation-sensitive mass (target size) was calculated. When the plasma membranes of insulin-treated adipocytes were used, a target size of approximately 58,000 daltons was obtained. For adipocyte microsomal membranes, we obtained target sizes of approximately 112,000 and 109,000 daltons prior to and after insulin ...

Science.gov (United States)

We have calculated the on-axis spectrum of spontaneous radiation emitted by an electron moving along a planar undulator that has a magnetic profile along the axis that approximates a square wave. (This could be obtained in practice by driving a ferromagnetic undulator into saturation by excessive current in the windings.) We find considerable enhancement of the harmonic radiation spectrum. We compare the harmonic power emitted by an electron moving through an undulator having a sine-wave field profile with the radiation emitted from an undulator having a square-wave profile; the latter is approximated by the first three Fourier components of the undulator magnetic field profile along the axial direction. Examples are computed for 40MeV electrons taking K < 1, for spontaneous radiation emitted along the axis of the system. The emission at harmonics f > 1 is greatly enhanced for the approximate ...

International Nuclear Information System (INIS)

We investigate some aspects of the radiation damage mechanisms in biomolecules, focusing on the modelling of resonant fragmentation caused by the attachment of low-energy electrons (LEEs) initially ejected by biological tissues when exposed to ionizing radiation. Scattering equations are formulated within a symmetry-adapted, single-center expansion of both continuum and bound electrons, and the interaction forces are obtained from a combination of ab initio calculations and a nonempirical model of exchange and correlation effects developed in our group. We present total elastic scattering cross-sections and resonance features obtained for the equilibrium geometries of glycine, alanine, proline and valine. Our results at those geometries of the target molecules are briefly shown to qualitatively explain some of the fragmentation patterns obtained in experiments. We further carry out a one-dimensional (1D) modeling for the dynamics of intramolecular energy transfers ...

International Nuclear Information System (INIS)

A variety of critical experiments were constructed of enriched uranium metal during the 1960s and 1970s at the Oak Ridge Critical Experiments Facility (ORCEF) in support of criticality safety operations at the Y-12 Plant. The purposes of these experiments included the evaluation of storage, casting, and handling limits for the Y-12 Plant and providing data for verification of calculation methods and cross-sections for nuclear criticality safety applications. These included solid cylinders of various diameters, annuli of various inner and outer diameters, two and three interacting cylinders of various diameters, and graphite and polyethylene reflected cylinders and annuli. Of the hundreds of delayed critical experiments, one experiment was comprised of a stack of approximately 7-inch-diameter metal discs. The bottom of the stack consisted of uranium with an approximate height of 4-1/8 inches. The top of the stack consisted ...

Science.gov (United States)

We studied two-photon exchange for elastic electron-proton scattering at low Q{sup 2}. Compact approximate formulas for the amplitudes were obtained. Numerical calculations were done for Q{sup 2}{<=}0.1 GeV{sup 2} with several realistic form factor parametrizations, yielding similar results. They indicate that the corrections to the magnetic form factor can visibly affect the cross-section and proton radii. For low-Q{sup 2} electron-neutron scattering two-photon exchange corrections were shown to be negligibly small00.

Energy Technology Data Exchange (ETDEWEB)

The rare earth antimonates RE{sub 3}Sb{sub 5}O{sub 12} constitute an isostructural series, where the rare earth site symmetry is S{sub 4}. The spectroscopic properties of pure or doped compounds of this family are studied in order to derive their energy level schemes and to simulate them through the crystal field theory, by using the approximated D{sub 2d} potential. The paramagnetic susceptibilities are calculated with the derived wavefunctions and compared to experiment.

International Nuclear Information System (INIS)

The neutron transition multipole moment, M/sub n/, for (0"+#->#2"+, 1.84 MeV) transition is inferred by measuring the (#alpha#,#alpha#') angular distribution at E/sub #alpha#/ = 50 MeV and comparing it with a microscopic distorted-wave Born approximation calculation. Proton transition densities are taken from electron scattering data. M/sub n//M/sub p/ is found to be substantially less than N/Z in agreement with the (p,p') result.

CERN Document Server

Dictionary lookup methods are popular in dealing with ambiguous letters which were not recognized by Optical Character Readers. However, a robust dictionary lookup method can be complex as apriori probability calculation or a large dictionary size increases the overhead and the cost of searching. In this context, Levenshtein distance is a simple metric which can be an effective string approximation tool. After observing the effectiveness of this method, an improvement has been made to this method by grouping some similar looking alphabets and reducing the weighted difference among members of the same group. The results showed marked improvement over the traditional Levenshtein distance technique.

CERN Document Server

We study the production of gravitational waves from cosmic domain walls created during phase transition in the early universe. We investigate the process of formation and evolution of domain walls by running three dimensional lattice simulations. If we introduce an approximate discrete symmetry, walls become metastable and finally disappear. We calculate the spectrum of gravitational waves produced by collapsing metastable domain walls. Extrapolating the numerical results, we find the signal of gravitational waves produced by domain walls whose energy scale is around 10^10-10^12GeV will be observable in the next generation gravitational wave interferometers.

International Nuclear Information System (INIS)

The distributions of the effective numbers of 6q-fluctons in the energy, momentum and distance to the center of mass of nucleus are studied. Many characteristics of these distributions are shown to be universal, i.e. independent of the flucton size. The saturation of the flucton density in A > 80 nuclei and other peculiarities are found, which define different behavior of the effective numbers of fluctons and deuterons. This fact provides an explanation of the known underestimate by a factor of 1.5-6 of the cross sections of hard inclusive (p, p'd) process on nuclei calculated in the quasi-elastic approximation.

International Nuclear Information System (INIS)

The decontamination of the dissolution tank from spent fuel reprocessing out-ling device is studied, by using FL-AP decontamination agent. The decontamination factor per step is 2.2, 2.4, respectively for #alpha#, #beta# activities. After dissecting the tank, residual contamination in inner surface of the tank was found to be non-uniform. The exact original contamination value of the tank surface could be approximated by calculating the total amounts of radionuclide distributed on the hanging specimens, the dissecting specimen, and radioactive level in waste decontamination agent. Therefore, it can be concluded that the hanging specimens method is feasible for measuring the decontamination factor of spent fuel dissolution tank. (authors)

International Nuclear Information System (INIS)

The method of augmented plane wave (APW) is used to obtain the band structure of the SmS compound in the semiconductor and metal phases. The noncentral part of the Coulomb electron-electron interaction is taken into account in the first order perturbation theory. In this case the radial part of the wave APW-function is taken as a zero approximation function. A multiplet structure of the excited configuration f"5d, which provides a good description of the X-ray photoelectron spectrum and optical spectrum epsilon_2(#omega#), is obtained. The configuration fd is calculated for the interpretation of the optical absorption spectrum of the samarium monosulfide metal phase. (author).

British Library Electronic Table of Contents (United Kingdom)

A one parameter family of iterative methods for the simultaneous approximation of simple complex zeros of a polynomial, based on a cubically convergent Hansen-Patricks family, is studied. We show that the convergence of the basic family of the fourth order can be increased to five and six using Newtons and Halleys corrections, respectively. Since these corrections use the already calculated values, the computational efficiency of the accelerated methods is significantly increased. Further acceleration is achieved by applying the Gauss-Seidel approach (single-step mode). One of the most important problems in solving nonlinear equations, the construction of initial conditions which provide both the guaranteed and fast convergence, is considered for the proposed accelerated family. These cond...

International Nuclear Information System (INIS)

The band structure (BS) of crystalline Bi_2Se_2Te both pure as well as deposited on Si or SiO_2 (substrates) was calculated for the first time. The calculation approach consists of an orthogonalization of the plane wave basis set with respect to the core-like orbitals and the application of the Perdew-Alder exchange-correlation scheme. In addition, a virtual crystal approach was applied. Experimental ellipsometric spectra were used as a criterion of the advantages of the different calculation techniques. The results of traditional one-electron methods of BS calculations, using norm-conserving pseudo-potential (NCPP), and full linear augmented plane wave (FLAPW), were compared with the experimental data. Better agreement with experiment is achieved when the NCPP wave functions are orthogonalized to the 4dBi core-like states. Concerning the LMTO and the FLAPW all-electron methods, only appropriate ...

International Nuclear Information System (INIS)

The electronic structure and optical properties in tetragonal ceramics PbTiO_3, are studied by using full-potential linearized augmented plane wave method in density functional theory with the generalized gradient approximation by WIEN2K package. The theoretical calculated optical properties and energy loss spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the I' point in the Brillouin zone. The :calculated band structure and density of states of PbTiO_3 agree with previous experimental and theoretical results.

Energy Technology Data Exchange (ETDEWEB)

This paper describes a nonlinear dynamic analysis of TVA high energy line pipe whip tests using the ABAQUS-EPGEN code. The analysis considers the effects of large deformation and strain rate on resisting moment and energy absorption capability. The numerical results of impact forces, impact velocities, pipe strains, and reaction forces at pipe supports are compared to the TVA test data. The calculated pipe whip impact time and forces are also compared with those predicted using current industry practice. The calculated pipe support reaction forces are found to be in good agreement with the TVA test data except for some peak values at the very beginning of the pipe break. These peaks are believed to be due to stress wave propagation which cannot be addressed by the ABAQUS code. Both elbow crushing and strain rate have been approximately simulated. The effects are found to be important for pipe whip impact evaluation.

International Nuclear Information System (INIS)

A neutron scanning device was developed in order to obtain accurate neutron intensities of high burn-up BWR fuels. This scanning device was calibrated with a "2"5"2Cf source and used to measure axial distributions of neutron intensities of BWR fuels with various enrichments (2.0%-3.4%) irradiated up to 60 GWd/tU at Fukushima Daini Nuclear Power Station Unit 2(2F-2). The measured neutron intensities were approximated well with power law interpolations on the calculated burn-up values. The neutron intensities calculated by the ORIGEN2-86 code showed good agreements with the measured ones within 20%. (author)

International Nuclear Information System (INIS)

Modeling is performed for focused-ion-beam (FIB) sputtering and redeposition on trench sidewalls in a steady state approximation. Calculations are carried out to demonstrate the sputtered surface profile under known parameters such as sputtering yield as a function of ion incident angle, the FIB current density profile, and the FIB scan speed. It is found that a steplike slope with a gradient angle of #theta#_0 is formed at the FIB bombarding position. Furthermore, the redeposition flux on the sidewalls is calculated as a function of #theta#_0 for the FIB trench milling assuming the cosine law for the angular distribution of the sputtered atom. The redeposition will be more accurately predictable and controllable when more information about these assumptions is obtained.

Energy Technology Data Exchange (ETDEWEB)

The light gain due to S/sub 2/ molecules in a supersonically cooled gas mixture is calculated. The S/sub 2/ molecules formed due to the recombination of the sulfur atoms, and the combustion gas mixture was preheated in a precombustion chamber. Optimal gas flow and nozzle parameters are found which correspond to the highest possible light gain using Cs/sub 2/-Ar and S/sub 2/-Ar gas mixtures. The steady state gas flow in the nozzle was calculated, taking into account the chemical reactions in the one-dimensional approximation. It is shown that the maximum gain values vary in the 0.0001-0.002 range for gas pressures in the precombustion chamber in the range 10-100 atm. The optimal initial relative concentration of Cs/sub 2/ molecules and S/sub 2/ molecules are given. 32 references.

CERN Document Server

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions to the magnetic structure in USb2 compound. The investigation were performed applying the so called band correlated LDA+U theory self consistently. The self consistent LDA+U calculations were gradually added to the performed generalized gradient approximation (GGA) including scalar relativistic spin orbit interactions in a second variation scheme. The result, which is in agreement with experiment, shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons in the ferromagnetic uranium planes.

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By ab-initio calculation we show that the (Ga,Fe)N ground state may be changed from anti-ferromagnetic to ferromagnetic by acceptor defect like Ga vacancies. The electronic structures are calculated by using the Korringa-Kohn-Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that we can increase the magnetic moment of Fe in p-type GaN by oxygen co-doping. Mechanism of exchange interactions between magnetic ions in p-type (Ga,Fe)N is also studied. The effect of external magnetic field on the electronic structure of (Ga, Fe)N and p-type (Ga, Fe)N is investigated.

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Benchmark calculations for radiation transport coupled to a material temperature equation in a 1-D slab and 1-D spherical geometry binary random media are presented. The mixing statistics are taken to be homogeneous Markov statistics in the 1-D slab but only approximately Markov statistics in the 1-D sphere. The material chunk sizes are described by Poisson distribution functions. The material opacities are first taken to be constant and then allowed to vary as a strong function of material temperature. Benchmark values and variances for time evolution of the ensemble average of material temperature energy density and radiation transmission are computed via a Monte Carlo type method. These benchmarks are used as a basis for comparison with three other approximate methods of solution. One of these approximate methods is simple atomic mix. The second approximate model is an adaptation ...

International Nuclear Information System (INIS)

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, ...

International Nuclear Information System (INIS)

In radiotherapy treatment planning, convolution/superposition algorithms currently represent the best practical approach for accurate photon dose calculation in heterogeneous tissues. In this work, the implementation, accuracy and performance of the FFT convolution (FFTC) and multigrid superposition (MGS) algorithms are presented. The FFTC and MGS models use the same 'TERMA' calculation and are commissioned using the same parameters. Both models use the same spectra, incorporate the same off-axis softening and base incident lateral fluence on the same measurements. In addition, corrections are explicitly applied to the polyenergetic and parallel kernel approximations, and electron contamination is modelled. Spectra generated by Monte Carlo (MC) modelling of treatment heads are used. Calculations using the MC spectra were in excellent agreement with measurements for many linear accelerator types. To ...

ScienceCinema

...exactly five years ago that english poet ? laws ...

International Nuclear Information System (INIS)

1977. USSR Beloshitsky, VV Kumakhov, MA Wedell, R. Moskovskij

CERN Document Server

The paper is devoted to quantization of extensive games with the use of both the Marinatto-Weber and the Eisert-Wilkens-Lewenstein concept of quantum game. We revise the current conception of quantum ultimatum game and we show why the proposal is unacceptable. To support our comment, we present the new idea of the quantum ultimatum game. Our scheme also makes a point of departure for a protocol to quantize extensive games.

International Nuclear Information System (INIS)

We study the possibility of utilizing the superfluid to Mott-insulator quantum phase transition in an array of quantum well exciton-polariton traps to generate indistinguishable single photons in a massive parallel fashion. By means of analytical and numerical methods, the device operations and system properties are examined using realistic experimental parameters. Such a deterministic, massive parallel generation may find new applications in photonic quantum information processing.

International Nuclear Information System (INIS)

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.

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This report discusses whether the events that occur in the universe evolve deterministicly or randomly or both. (LSP).

International Nuclear Information System (INIS)

This report summarizes the results and activities funded by this three-year award. The principal goal of this project was to determine the thermal conductivity in clusters of galaxies. Intracluster plasmas possess chaotic magnetic fields. Since charged particles are constrained to move primarily along magnetic field lines, the topology of intracluster magnetic fields slows particle diffusion relative to the non-magnetized case, thereby reducing the thermal conductivity. Our first approach to this problem was to employ the static-magnetic-field approximation. In reality, intracluster magnetic field lines are constantly moving, since they are advected by turbulent intracluster motions. The turbulent velocities, however, are much smaller than the rapid speeds of thermal electrons, which make the dominant contribution to the thermal conductivity. In the static-field approximation, one neglects turbulent motions of field lines, and ...

CERN Document Server

Very recently we have assisted to a new development of quantum information, the so-called continuous variable (CV) quantum information theory. Such a further development has been mainly due to the experimental and theoretical advantages offered by CV systems, i.e., quantum systems described by a set of observables, like position and momentum, which have a continuous spectrum of eigenvalues. According to this novel trend, quantum information protocols like quantum teleportation have been suitably extended to the CV framework. Here, we briefly review some mathematical tools relative to CV systems and we consequently develop the concepts of quantum entanglement and teleportation in the CV framework, by analogy with the qubit-based approach. Some connections between teleportation fidelity and entanglement properties of the underlying quantum ...

Energy Technology Data Exchange (ETDEWEB)

A quantum computer would put the latest PC to shame. Not only would such a device be faster than a conventional computer, but by exploiting the quantum-mechanical principle of superposition it could change the way we think about information processing. However, two key goals need to be met before a quantum computer becomes reality. The first is to be able to control the state of a single quantum bit (or 'qubit') and the second is to build a two-qubit gate that can produce 'entanglement' between the qubit states. (U.K.)

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This paper reports progress in the fabrication and characterization of an array of 1nm-scale colloidal particles (i.e., quantum-dot array) that can be operated to execute nontrivial and innovative computations, possibly including quantum logic. We discuss the actual fabrication of 2-nm metal clusters as an example of possible quantum dot implementation. Innovative and unconventional paradigms underlie the different stages of this work. For example, regular array geometry is achieved by directing appropriately derivatized metal clusters to preselected locations along a stretched strand of an engineered DNA sequence.

Energy Technology Data Exchange (ETDEWEB)

The diamond norm measures the distance between two quantum channels. From an operational viewpoint, this norm measures how well we can distinguish between two channels by applying them to the input states of arbitrarily large dimensions. In this paper, we show that the diamond norm can be conveniently, and in a physically transparent way, computed by means of a Monte Carlo algorithm based on the Fano representation of quantum states and quantum operations. The effectiveness of this algorithm is illustrated for several single-qubit quantum channels.

International Nuclear Information System (INIS)

With accurate calculation algorithms in inverse planning for beamlet-based intensity modulated radiotherapy (IMRT), it takes time to calculate the dose matrix, which represents the dose distribution of each beamlet element to each voxel for unit fluence. To reduce the calculation time, coarse or approximate algorithms are often a choice, but this results in a final dose distribution that cannot reflect the real value. In addition, it is necessary to test if a coarse algorithm is capable of calculating the dose matrix of beamlets. In this work, simulated dynamics optimization algorithm was applied to optimize the segment weight to minish the dose error from the dose matrix calculation. After calculating the dose matrix by ray-tracing algorithm which takes into account just the primary component of absorbed dose, the original beam profile ...

Energy Technology Data Exchange (ETDEWEB)

This probabilistic analysis of WIPP TRUDOCK crane failure is based on two sources of failure data. The source for operator errors is the report by Swain and Guttman, NUREG/CR-1278-F, August 1983. The source for crane cable hook breaks was initially made by WIPP/WID-96- 2196, Rev. O by using relatively old (1970s) U.S. Navy data (NUREG-0612). However, a helpful analysis by R.K. Deremer of PLG guided the authors to values that were more realistic and more conservative, with the recommendation that the crane cable/hook failure rate should be 2.5 x 10-6 per demand. This value was adopted and used. Based on these choices a mean failure rate of 9.70 x 10-3(1/yr) was calculated. However, a mean rate by itself does not reveal the level of confidence to be associated with this number. Guidance to making confidence calculations came from the report by Swain and Guttman, who stated that failure data could be described by lognormal distributions. This is ...

Science.gov (United States)

The performance of 250 different computational protocols (combinations of density functionals, basis sets and methods) was assessed on a set of 165 well-established experimental (1)H-(1)H nuclear coupling constants (J(H-H)) from 65 molecules spanning a wide range of "chemical space". Thereby we found that, if one uses core-augmented basis sets and allows for linear scaling of the raw results, calculations of only the Fermi contact term yield more accurate predictions than calculations where all four terms that contribute to J(H-H) are evaluated. It turns out that B3LYP/6-31G(d,p)u+1s is the best (and, in addition, one of the most economical) of all tested methods, yielding predictions of J(H-H) with a root-mean-square deviation from experiment of less than 0.5 Hz for our test set. Another method that does similarly well, without the need for additional 1s basis functions, is B3LYP/cc-pVTZ, which is, however, ca. 8 times more "expensive" in ...

Energy Technology Data Exchange (ETDEWEB)

Activities in British Columbia's Fraser Valley generate an estimated 3 million tones of agriculture and food wastes annually, of which 85 per cent are readily available for anaerobic digestion. The potential for energy generation from biogas through anaerobic digestion is approximately 30 MW. On-farm manure-based systems represent the most likely scenario for the development of anaerobic digestion in British Columbia in the near future. Off-farm food processing wastes may be an alternative option to large centralized industrial complexes. Odour control, pathogen reduction, improved water quality, reduced greenhouse gas emissions and reduced landfill usage are among the environmental benefits of anaerobic digestion. The economical benefits include power and heat generation, biogas upgrading, and further processing of the residues to produce compost or animal bedding. This paper described a newly developed anaerobic digestion (AD) ...

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Five corrosion probes were received from West Valley Nuclear Services for evaluation in simulated tank 8D-2 3rd-stage sludge wash slurry. The same waste slurry simulated was also used in a series of ongoing corrosion studies assessing the effects of in-tank sludge washing on the integrity of tank 8D-2. Two of the corrosion probes were installed in the coupon corrosion test vessels operating at {approximately}150{degrees}F to compare performance of the probes with that observed by coupon tests conducted in the same vessels. Corrosion rate data calculated from electrical resistance measurements of the corrosion probes were evaluated for this study using two slightly different approaches. One approach uses the total length of exposure of the probe to give a ``time-averaged`` value of the corrosion rate. The other approach uses a shorter period of time (relative to the length of the test) in the calculation of corrosion rate, ...

International Nuclear Information System (INIS)

The calculation of electronn beam dose using an algorithms similar to convolution/superposition methods for photon beams [1,2,3,4] is explored. The distribution of dose deposited by a number of monoenergetic, point-monodirectional electron pencil beams is first determined using the Monte Carlo method [5,6]. These elementary distributions are combined to model distributions that would result from the spectrum of incident energies and angles [6,7] present in a clinical beam. These modified distributions are then stored for use as kernels in the dose calculation. In the case of a homogeneous phantom, the relative fluence distribution is convolved with the stored kernels to obtain thhe dose distributions in 3 dimensions. Since the kernels cannot be assumed to be spatially invariant in a heterogeneous water-like phantom, the dose deposited on paths from the interaction site to all the dose deposition sites is approximated by ...

Energy Technology Data Exchange (ETDEWEB)

The wavefunction of a particle extends into the classically forbidden barrier region of the potential energy surface. The consequence of this partial delocalisation is the phenomenon of quantum tunnelling, an effect which enables a particle to penetrate a potential barrier of magnitude greater than the energy of the particle. The tunnelling probability is an exponential function of the particle mass. The effect is therefore an important contribution to the behaviour of light atoms, in particular the proton. The hydrogen bond has long been appreciated to be an essential component of many biological and chemical systems, and the proton transfer reaction in the hydrogen bond is fundamental to many of these processes. The proton behaviour in the hydrogen bonds of benzoic acid, acetylacetone and calix-4-arene has been studied. A variety of techniques, both experimental and computational, were adopted for the study of the three hydrogen bonded systems. The complementary ...

International Nuclear Information System (INIS)

Monte Carlo (MC) dose calculations can be accurate but are also computationally intensive. In contrast, convolution superposition (CS) offers faster and smoother results but by making approximations. We investigated MC denoising techniques, which use available convolution superposition results and new noise filtering methods to guide and accelerate MC calculations. Two main approaches were developed to combine CS information with MC denoising. In the first approach, the denoising result is iteratively updated by adding the denoised residual difference between the result and the MC image. Multi-scale methods were used (wavelets or contourlets) for denoising the residual. The iterations are initialized by the CS data. In the second approach, we used a frequency splitting technique by quadrature filtering to combine low frequency components derived from MC simulations with high frequency components derived from CS components. ...

International Nuclear Information System (INIS)

For the intermetallic system CaCdsub(1-x)Tlsub(x), 0 <= x <= 1, the Knight shift Ksub(s) of the Cd-NMR and the Tl-NMR were calculated as a function of x, Ksub(s) = Ksub(s)(x). The theoretical investigations were performed on the basis of relativistic augmented-plane-wave (RAPW) band-structure calculations for the boundary phases CaCd and CaTl respectively, and by using the rigid band model for the ternary phases. The density of states and the matrix elements of the relativistic hyperfine operator for electron states at the Fermi surface were calculated in detail. The obtained values were compared with nonrelativistic calculations. The effect of using different exchange potentials was studied for Ksub(s)(Tl). For the Cd-NMR the relativistic effects enhance the nonrelativistic results by a factor of about 1.4. The theoretical value for the Knight shift is smaller than the experimental one by a ...

Energy Technology Data Exchange (ETDEWEB)

The covariant quark model is shown to allow a phenomenological description of the neutron electric form factor, G{sub E}{sup n}(Q{sup 2}), in the impulse approximation, provided that the wave function contains minor ({approx}3%) admixtures of the lowest energy sea-quark configurations. While that form factor is not very sensitive to whether the q{sup -} in the qqqqq{sup -} component is in the P-state or in the S-state, the calculated nucleon magnetic form factors are much closer to the empirical values in the case of the former configuration. In the case of the electric form factor of the proton, G{sub E}{sup p}(Q{sup 2}) a zero appears in the impulse approximation close to 10 GeV{sup 2}, when the q{sup -} is in the P-state. That configuration, which may be interpreted as a pion loop ('cloud') fluctuation, also leads to a clearly better description of the nucleon magnetic moments. When the amplitude of the ...

International Nuclear Information System (INIS)

The /sup 40/Ca(p,n)/sup 40/Sc reaction was studied at 134 MeV. Neutron energy spectra were measured by the time-of-flight technique with resolutions of 220 keV at angles from 0"0 to 41"0 and 415 keV out to 62"0. The 2"-,3"-,4"-,5"- band of states based on the (f/sub 7/2/,d/sub 3/2//sup -1/) 1p1h structure was observed at low excitation energies, in good agreement with known analog states in /sup 40/Ca and /sup 40/K. The shapes of the cross-section and analyzing-power angular distributions are in good agreement with distorted-wave impulse-approximation calculations using simple 1p1h (Tamm-Dancoff approximation) shell-model wave functions. A relatively strong transition to a state at E/sub x/ = 2.3 MeV with L = 3 is identified tentatively as a 4"- state with the predominant 1p1h structure (1f/sub 7/2/,2s/sub 1/2//sup -1/).

International Nuclear Information System (INIS)

The O(#alpha#) electroweak radiative corrections to #gamma##gamma##->#WW#->#4f within the electroweak standard model are calculated in double-pole approximation (DPA). Virtual corrections are treated in DPA, leading to a classification into factorizable and non-factorizable contributions, and real-photonic corrections are based on complete lowest-order matrix elements for #gamma##gamma##->#4f+#gamma#. Soft and collinear singularities appearing in the virtual and real corrections are combined alternatively in two different ways, namely by using the dipole subtraction method or by applying phase-space slicing. The radiative corrections are implemented in a Monte Carlo generator called Coffer #gamma##gamma# - the computer code can be obtained from the authors upon request - which optionally includes anomalous triple and quartic gauge-boson couplings in addition and performs a convolution over realistic spectra of the photon beams. A ...

CERN Document Server

The Quantum Mechanics Conceptual Survey (QMCS) is a 12-question survey of students' conceptual understanding of quantum mechanics. It is intended to be used to measure the relative effectiveness of different instructional methods in modern physics courses. In this paper we describe the design and validation of the survey, a process that included observations of students, a review of previous literature and textbooks and syllabi, faculty and student interviews, and statistical analysis. We also discuss issues in the development of specific questions, which may be useful both for instructors who wish to use the QMCS in their classes and for researchers who wish to conduct further research of student understanding of quantum mechanics. The QMCS has been most thoroughly tested in, and is most appropriate for assessment of (as a posttest only), sophomore-level modern physics courses. We also describe testing with students in ...

CERN Document Server

A fully consistent linear perturbation theory for cosmology is derived in the presence of quantum corrections as they are suggested by properties of inverse volume operators in loop quantum gravity. The underlying constraints present a consistent deformation of the classical system, which shows that the discreteness in loop quantum gravity can be implemented in effective equations without spoiling space-time covariance. Nevertheless, non-trivial quantum corrections do arise in the constraint algebra. Since correction terms must appear in tightly controlled forms to avoid anomalies, detailed insights for the correct implementation of constraint operators can be gained. The procedures of this article thus provide a clear link between fundamental quantum gravity and phenomenology.

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In this paper, the wavefunction of the universe with a tunneling boundary condition is considered in the context of the Brans-Dicke-type scalar-tensor theory with matter. The matter may be interpreted as a D-particle (or D0-brane) in string theory when the Brans-Dicke parameter {omega} is -1. We study two simple examples. The first example, the {gamma}=0 (matter) case, has a scale factor duality even if the low energy string action is coupled to matter. The universe undergoes quantum transition from super-inflationary (pre-big-bang) to deflationary (post-big-bang) phase. We calculate the transition rate by solving the Wheeler-DeWitt equation and find that it is non-vanishing. The two phases are disconnected classically. The second example is the {gamma}=1/3(radiation) case. With the help of earlier work this matter can be identified with a D0-brane in string theory. In this case, due to the absence of the scale factor duality and the ...

International Nuclear Information System (INIS)

Studies of collisions between Rydberg atoms with values of principal quantum number n in the range 100 approx-lt n approx-lt 400 and H_2S and C_6H_5NO_2 are reported. These targets were selected because they have very different dipole moments: 0.97 and 4.22 D, respectively. Analysis of the data using the essentially-free-electron model shows that at micro-electron-volt energies the cross sections for rotationally inelastic electron scattering by these targets have very different energy dependences. This difference suggests that, in the case of C_6H_5NO_2, dipole-supported states might be important in the scattering. To examine this further, the data are compared with the results of calculations using a free-electron cross section that assumes the presence of dipole-supported states, and it is demonstrated that, with a reasonable choice of parameters, it is possible to reproduce the experimental observations.

Energy Technology Data Exchange (ETDEWEB)

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 ...

Energy Technology Data Exchange (ETDEWEB)

MAGMA is a FORTRAN computer code designed to viscous flow in in situ vitrification melt pools. It models three-dimensional, incompressible, viscous flow and heat transfer. The momentum equation is coupled to the temperature field through the buoyancy force terms arising from the Boussinesq approximation. All fluid properties, except density, are assumed variable. Density is assumed constant except in the buoyancy force terms in the momentum equation. A simple melting model based on the enthalpy method allows the study of the melt front progression and latent heat effects. An indirect addressing scheme used in the numerical solution of the momentum equation voids unnecessary calculations in cells devoid of liquid. Two-dimensional calculations can be performed using either rectangular or cylindrical coordinates, while three-dimensional calculations use rectangular coordinates. All derivatives are ...

International Nuclear Information System (INIS)

Using a new approach to quaternion mechanics based on De Broglie waves, it is shown that such a theory describes tachyons and that the quantum theory of tachyons should be a quaternionic one. (U.K.).

International Nuclear Information System (INIS)

We obtain a symmetry algebra for any unitary minimal model by using the representation of conformal field theories. This symmetry algebra can be interpreted as a quantum group. The generalization to non-unitary minimal models is direct. (orig.).

Energy Technology Data Exchange (ETDEWEB)

A new model for computations is considered which combines the quantum computer with the chaotic dynamics amplifier, based on the logistic map. We discuss the satisfiability problem and argue that the problem can, in principle, be solved in polynomial time if one uses the new model for computations.

Energy Technology Data Exchange (ETDEWEB)

In this paper method of constructing quasi-exactly solvable models of quantum mechanics is proposed. This method is based on the use of infinite-dimensional representations of simple and semi-simple Lie algebras.

UK PubMed Central (United Kingdom)

A quantum computer (QC) can operate in parallel on all its possible inputs at once, but the amount of information that can be extracted from the result is limited by the phenomenon of wave function...Full Text Available

International Nuclear Information System (INIS)

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.

Energy Technology Data Exchange (ETDEWEB)

In a forthcoming paper we describe a new approach to rapidity gap survival (RGS) in the production of high-mass systems (H = dijet, Higgs, etc.) in exclusive double-gap diffractive pp scattering, pp -> p + H + p. It is based on the idea that hard and soft interactions are approximately independent (QCD factorization), and allows us to calculate the RGS probability in a model-independent way in terms of the gluon generalized parton distributions (GPDs) in the colliding protons and the pp elastic scattering amplitude. Here we focus on the transverse momentum dependence of the cross section. By measuring the ''diffraction pattern'', one can perform detailed tests of the interplay of hard and soft interactions, and even extract information about the gluon GPD in the proton from the data.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of sorption of the isomeric tricyclo[5.2.1.02.6]decane (tetrahydrodicyclopentadiene, TDCPD) molecules were for the first time determined experimentally and by molecular statistical methods under the conditions of gas-adsorption chromatography on graphitized thermal carbon black and gas-liquid chromatography on stationary liquid phases of different polarities (Apiezon L and Carbowax 20M). The effects of the chemical nature of sorbents on the retention of the TDCPD isomers are considered. A procedure for calculating the thermodynamic characteristics of adsorption of molecules with a complex structure is suggested within the framework of the atom-atom approximation of the semiempirical molecular statistical theory of adsorption for the example of isostructura...

Energy Technology Data Exchange (ETDEWEB)

A solar thermophotovoltaic (STPV) system has both terrestrial and space applications because thermal energy storage can be utilized. Excellent properties (heat of fusion=1800 j/gm and melting temperature=1680 K) make silicon the ideal thermal storage material for an STPV system. Using a one dimensional model with tapering of the silicon storage material, it was found that several hours of running time with modest lengths ({approximately}15 cm) of silicon are possible. Calculated steady-state efficiencies for an STPV system using an Er-YAG selective emitter and ideal photovoltaic (PV) cell model are in the range of 15{percent}{endash}17{percent}. Increasing the taper of the storage material improves both efficiency and power output. {copyright} {ital 1996 American Institute of Physics.}

Science.gov (United States)

An estimate of the undercounted electrostatic energy terms in local-density-functional total-energy calculations for nonmetallic systems with separated electron-hole pairs is used to derive a simplified correction to density-functional - theory band gaps. The correction is evaluated for Ne, Ar, Kr, LiF, NaCl, CsCl, MgO, CaS, BaS, C, AlP, and Si. The band-gap errors are reduced from 40-50% to 10-15% for most of the systems studied. Conduction-band corrections are shown to be nearly as large as valence-band corrections in free-electron-like semiconductors. 28 references, 1 figure.

CERN Document Server

Within a fully relativistic framework, we derive and solve numerically the perturbation equations of relativistic stars, including the stresses produced by a non-vanishing shear viscosity in the stress-energy tensor. With this approach, the real and imaginary parts of the frequency of the modes are consistently obtained. We find that, approaching the inviscid limit from the finite viscosity case, the continuous spectrum is regularized and we can calculate the quasi-normal modes for stellar models that do not admit solutions at first order in perturbation theory when the coupling between the polar and axial perturbations is neglected. The viscous damping time is found to agree within factor 2 with the usual estimate obtained by using the eigenfunctions of the inviscid limit and some approximation for the energy dissipation integrals. We find that the frequencies and viscous damping times for relativistic $r-$modes lie between the Newtonian and ...

CERN Document Server

We compute QCD corrections to the production of a ttbar pair in association with a hard photon at the Tevatron and the LHC. This process allows a direct measurement of the top quark electromagnetic couplings that, at the moment, are only loosely constrained. We include top quark decays, treating them in the narrow width approximation, and retain spin correlations of final-state particles. Photon radiation off top quark decay products is included in our calculation and yields a significant contribution to the cross-section. We study next-to-leading order QCD corrections to the ppbar -> ttbar+gamma process at the Tevatron for the selection criteria used in a recent measurement by the CDF collaboration. We also discuss the impact of QCD corrections to the pp -> ttbar+gamma process on the measurement of the top quark electric charge at the 14 TeV LHC.

Energy Technology Data Exchange (ETDEWEB)

Heavy Ion Collisions at RHIC and LHC energies are potentially an interesting laboratory for the study of QED. In these collisions, a Heavy Ion in one beam sees a highly Lorentz contracted electric field due to an oncoming beam particle. The Electric field reaches a maximum value of E {approx_equal} {gamma}{sub eff} {center_dot} Z {center_dot} e/b{sup 2}, where the apparent Lorentz factor, {gamma}{sub eff} = 2 {center_dot} {gamma}{sub beam}{sup 2} - 1. The collision may be viewed in terms of a flux of photons colliding with a stationary ion target using the equivalent photon approximation, originally introduced by Fermi in 1924. We show that the cross section for Inelastic Electromagnetic Interactions of Heavy Ions are both calculable and have been measured in the first RHIC running period.

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The neutron transition multipole moment, M/sub n/, for (0/sup +/..-->..2/sup +/, 1.84 MeV) transition is inferred by measuring the (..cap alpha..,..cap alpha..') angular distribution at E/sub ..cap alpha../ = 50 MeV and comparing it with a microscopic distorted-wave Born approximation calculation. Proton transition densities are taken from electron scattering data. M/sub n//M/sub p/ is found to be substantially less than N/Z in agreement with the (p,p') result.

Energy Technology Data Exchange (ETDEWEB)

M-shell X-ray production cross sections for the light rare-earth elements of {sup 68}Er, {sup 7}Yb and {sup 71}Lu have been measured for incident {sup 4}He{sup +} ions in the energy range from 0.75 to 6 MeV. The measured X-ray production cross sections are compared to the predictions of the First Born approximation, the ECPSSR theory and the ECUSAR theory. A comparison of the ytterbium M-shell X-ray production cross sections with these theories is made for two different sets of fluorescence yields and Coster-Kronig factors that are further modified for multiple ionization.

Energy Technology Data Exchange (ETDEWEB)

Rice husk generated as a by-product of rice processing is an important energy resource. The availability of this resource in India has been assessed and the technologies for exploitation of its energy potential in the rice processing industry discussed. Nomographs have been developed for estimation of the husk required to meet the energy of parboiling, drying and milling operations. The unit cost of electricity using rice husk gasifier-based power generation systems has been calculated and its financial feasibility assessed in comparison with utility-supplied and diesel-generated electricity. With the cost and efficiency data assumed here, the unit cost of electricity produced by rice husk gasifier-dual fuel engine-generator system varies between Rs 2/kWh and Rs 7/kWh. (35 Rs approximates to SUS 1.). (author)

Energy Technology Data Exchange (ETDEWEB)

The use of chemically selective laser ionization combined with {beta} -delayed neutron counting at CERN/ISOLDE has permitted identification and half-life measurements for 623-ms {sup 61}Mn up through 14-ms {sup 69}Mn . The measured half-lives are found to be significantly longer near N=40 than the values calculated with a quasiparticle random-phase-approximation shell model. Gamma-ray singles and coincidence spectroscopy has been performed for {sup 64,66}Mn decays to levels of {sup 64,66}Fe , revealing a significant drop in the energy of the first 2{sup +} state in these nuclides that suggests an unanticipated increase in collectivity near N=40 . {copyright} {ital 1999} {ital The American Physical Society }