WorldWideScience

Sample records for symmetry-unrestricted cranked hartree-fock

  1. Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region

    International Nuclear Information System (INIS)

    Horibata, Takatoshi; Onishi, Naoki.

    1982-01-01

    The stability condition of the cranked Hartree-Fock-Bogoliubov field is examined explicitly by solving the eigenvalue equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the Hartree-Fock-Bogoliubov field is unstable in the backbending region of an irregular rotational band, even though the frequency of the softest random phase approximation mode always has a positive value. We investigate properties of the softest mode in detail. (author)

  2. Angular momentum projection on a mesh of cranked Hartree-Fock wave functions

    International Nuclear Information System (INIS)

    Baye, D.; Heenen, P.

    1984-01-01

    A method for projecting on angular momentum wave functions discretized on a three-dimensional Cartesian mesh is presented. The method is based on a matrix representation of the rotation operator. It is applied to cranked Hartree-Fock wave functions calculated for 24 Mg with a simple interaction. In this case, the accuracy of the projected matrix elements is estimated to be of the order of 0.1%. An extensive comparison of the projected and cranking energies is made. The validity of the cranking method as an approximation to a variation-after-projection calculation seems to be wider than usually expected. The study of the fission barrier of 24 Mg for the channel 4 He- 16 O- 4 He shows that the cranking predictions for these very deformed states are quite reliable

  3. Application of the RPA method based on the cranked Hartree-Fock-Bogolyubov model in 168Er and 158Dy

    International Nuclear Information System (INIS)

    Kvasil, J.; Khariev, M.M.; Cwiok, S.; Mikhajlov, I.N.; Khoriev, B.

    1984-01-01

    The Random Phase Approximation (RPA) based on the Cranked Hartree-Fock-Bogolyubov (CHFB) model is used for the study of low-lying nuclear states near the yrast line in 158 Dy and 168 Er. The relation of the spurious unphysical states connected with the nucleus centre of mass rotational motion to the solutions of RPA equations of motion is cleared up. The calculated level energies and reduced probabilities B(E2) are compared with experimental ones. The dependence of the residual interaction strength constants and the nucleus moment of inertia on the angular momentum is discussed. The experimental characteristics of low-lying states up to approx. 2 MeV are reproduced by the CHFB+RPA model. (author)

  4. Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region

    International Nuclear Information System (INIS)

    Horibata, Takatoshi; Onishi, Naoki.

    1981-07-01

    The stability condition of the cranked HFB field is examined explicitly by solving the eigen value equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the HFB field is unstable in the backbending region of irregular rotational band, even though the frequency of the softest RPA mode stays in positive value. We investigate properties of the softest mode in detail. (author)

  5. Hartree-Fock-Bogolyubov Calculations

    International Nuclear Information System (INIS)

    Wolter, H.H.

    1970-01-01

    The author discusses in which way and to what extent pairing correlations affect the nuclear wave function. He finds that for many nuclei in the pf-shell the Hartree-Fock approximation is not valid. (author)

  6. The Hartree-Fock seniority approximation

    International Nuclear Information System (INIS)

    Gomez, J.M.G.; Prieto, C.

    1986-01-01

    A new self-consistent method is used to take into account the mean-field and the pairing correlations in nuclei at the same time. We call it the Hartree-Fock seniority approximation, because the long-range and short-range correlations are treated in the frameworks of Hartree-Fock theory and the seniority scheme. The method is developed in detail for a minimum-seniority variational wave function in the coordinate representation for an effective interaction of the Skyrme type. An advantage of the present approach over the Hartree-Fock-Bogoliubov theory is the exact conservation of angular momentum and particle number. Furthermore, the computational effort required in the Hartree-Fock seniority approximation is similar to that ofthe pure Hartree-Fock picture. Some numerical calculations for Ca isotopes are presented. (orig.)

  7. Hartree--Fock density matrix equation

    International Nuclear Information System (INIS)

    Cohen, L.; Frishberg, C.

    1976-01-01

    An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does

  8. Hartree--Fock time-dependent problem

    Energy Technology Data Exchange (ETDEWEB)

    Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica

    1976-06-01

    A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.

  9. Hartree-Fock calculations of nuclear masses

    International Nuclear Information System (INIS)

    Quentin, P.

    1976-01-01

    Hartree-Fock calculations pertaining to the determination of nuclear binding energies throughout the whole chart of nuclides are reviewed. Such an approach is compared with other methods. Main techniques in use are shortly presented. Advantages and drawbacks of these calculations are also discussed with a special emphasis on the extrapolation towards nuclei far from the stability valley. Finally, a discussion of some selected results from light to superheavy nuclei, is given [fr

  10. New algorithm for Hartree-Fock variational equation

    International Nuclear Information System (INIS)

    Iwasawa, K.; Sakata, F.; Hashimoto, Y.; Terasaki, J.

    1994-08-01

    Aiming at microscopically understanding the shape-coexistence phenomena, a new algorithm for obtaining many self-consistent Hartree-Fock states is developed. In contrast with the conventional numerical method of solving the constrained Hartree-Fock equation which gives the most energetically favorable state under a given constrained condition, it can find many high-lying Hartree-Fock states as well as many continuous constraint Hartree-Fock solutions by dictating their configurations through some reference state. Numerical calculation is performed by using the Skyrme III. (author)

  11. Hartree-Fock description of superdeformed states

    International Nuclear Information System (INIS)

    Dobaczewski, J.; Meyer, J.

    1991-10-01

    The discovery of superdeformation has been preceded by theoretical predictions made in Nilsson-Strutinsky calculations and a description of the phenomenon still constitutes an exciting challenge to the theory of nuclear collective motion. In particular, a determination of electromagnetic transition rates requires a knowledge of microscopic collective wave functions, which can be achieved by using the Hartree-Fock (HF) theory and the generator coordinate method (GCM). In this study we present results of our calculations concerning the properties and superdeformed states in the mercury region. Using the GCM, we diagonalize the microscopic two-body hamiltonian within the basis set of constrained HF+BCS wave functions. The GCM provides values for the energy of the ground and excited states including the shape isomer which take into account the effect of correlations in the collective degree of freedom. The GCM will also allow us to discuss the qualitative modifications of the shape isomeric stability as induced by changes in pairing correlations

  12. Parallel scalability of Hartree-Fock calculations

    Science.gov (United States)

    Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.

    2015-03-01

    Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.

  13. Semiclassical approximation to time-dependent Hartree--Fock theory

    International Nuclear Information System (INIS)

    Dworzecka, M.; Poggioli, R.

    1976-01-01

    Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form

  14. The Hartree-Fock approximation applied to nuclear structure problems

    International Nuclear Information System (INIS)

    Oliveira, D.R. de.

    1972-01-01

    The Hartree-Fock indepedent-particle state basis is firstly constructed, whose wave functions are expressed as linear combinations of states of a Known basis. The coefficients of these combinations are reals e from themselves the Hartree-Fock density matrix is defined. The symmetries which characterize the system in study are embedded in these coefficients and in the density matrix. The formalism is applied to the Ne 20 , Si 28 and Ar 36 nuclei whose lowest Hartree-Fock energies are obtained admitting that theirs wave functions having axial symmetry. Once known the Hartree-Fock wave function, states are projected from it with well-defined total angular momentum using the Peierls and Yoccoz method. From these wave functions energy levels of the ground band are calculated as well as the electric quadrupole transition probabilities among these levels. (L.C.) [pt

  15. Stability of the Hartree-Fock model with temperature

    OpenAIRE

    Dolbeault, Jean; Felmer, Patricio; Lewin, Mathieu

    2008-01-01

    This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced from the variational approach.

  16. Variational derivation of a time-dependent Hartree-Fock Hamiltonian

    International Nuclear Information System (INIS)

    Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

    1979-01-01

    The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally ''true'' Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label ''constant '' for this form of time-dependent Hartree-Fock theory

  17. Multiconfiguration Hartree-Fock calculations for complex atoms

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1984-01-01

    The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures

  18. SU(3) versus deformed Hartree-Fock state

    International Nuclear Information System (INIS)

    Johnson, Calvin W.; Stetcu, Ionel; Draayer, J.P.

    2002-01-01

    Deformation is fundamental to understanding nuclear structure. We compare two ways to efficiently realize deformation for many-fermion wave functions, the leading SU(3) irreducible representation and the angular-momentum-projected Hartree-Fock state. In the absence of single-particle spin-orbit splitting the two are nearly identical. With realistic forces, however, the difference between the two is nontrivial, with the angular-momentum-projected Hartree-Fock state better approximating an 'exact' wave function calculated in the fully interacting shell model. The difference is driven almost entirely by the single-particle spin-orbit splitting

  19. Nuclear Hartree-Fock approximation testing and other related approximations

    International Nuclear Information System (INIS)

    Cohenca, J.M.

    1970-01-01

    Hartree-Fock, and Tamm-Dancoff approximations are tested for angular momentum of even-even nuclei. Wave functions, energy levels and momenta are comparatively evaluated. Quadripole interactions are studied following the Elliott model. Results are applied to Ne 20 [pt

  20. Derivative discontinuity with localized Hartree-Fock potential

    Energy Technology Data Exchange (ETDEWEB)

    Nazarov, V. U. [Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Vignale, G. [Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)

    2015-08-14

    The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct −1/r asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a “direct-energy” property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities c{sub ↑} and c{sub ↓} of the spin-components of the potential at integer particle numbers N{sub ↑} and N{sub ↓} satisfy the condition c{sub ↑}N{sub ↑} + c{sub ↓}N{sub ↓} = 0. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.

  1. Hartree-Fock states in the thermodynamic limit

    International Nuclear Information System (INIS)

    Aguilera-Navarro, V.C.; Llano, M. de; Peltier, S.; Plastino, A.

    1976-01-01

    Two infinite families of two-parameter generalized Overhauser orbitals are introduced and shown to explicitly satisfy, for occupied states, the self-consistent Hartree-Fock equations in the thermodynamic limit. For an attractive delta interaction, they give lower Hartree-Fock energy than the usual plane-wave solutions, even for relatively weak coupling and/or low density. The limiting members (possessing an infinite number of harmonics) of both families appear to tend to a 'classical static lattice' state. The related density profiles and energy expressions are calculated as functions of the two new parameters. A direct-variation with respect to these parameters was done numerically and results are presented graphically. (Author) [pt

  2. How good are Hartree-Fock charge densities

    International Nuclear Information System (INIS)

    Campi, X.

    1975-01-01

    The principle characteristics of Hartree-Fock charge densities (mean square radius, surface thickness, quantum fluctuation) calculated using different effective interactions are discussed in terms of their nuclear matter properties (Fermi momentum, effective mass, incompressibility). A comparison with the experimental charge distributions is made. Differences between the charge densities of neighbouring nuclei (isotope and isotone shifts) are also considered and the main factors governing these effects are discussed [fr

  3. The Hartree-Fock seniority method and its foundation

    International Nuclear Information System (INIS)

    Gomez, J.M.G.; Prieto, C.

    1987-01-01

    The seniority scheme is discussed in the framewok of quasi-spin formalism. It is shown that the ground-state wave function of the seniority scheme can be determined self-consistently from a set of Hartree-Fock seniority equations derived from the variational prinicple. The method takes into account the mean-field and the pairing correlations in nuclei at the same time. Angular momentum and particle number are exactly conserved. (author)

  4. General multi-configuration Hartree--Fock program: MCHF77

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1977-11-01

    This technical report contains a listing of a general program for multi-configuration Hartree--Fock (MCHF) calculations, including its documentation. Several examples are given showing how the program may be used. Typical output for several cases is also presented. This program has been tested over an extended period of time for a large variety of cases. This program is written for the IBM 360 or 370 in double-precision arithmetic

  5. Self-consistent field description of high spin states in rare earth nuclei. [Hartree-Fock-Bogolyubov Theory

    Energy Technology Data Exchange (ETDEWEB)

    Goodman, A L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

    1976-07-12

    The Hartree-Fock-Bogolyubov cranking equations are solved for /sup 168/ /sup 170/Yb and /sup 174/Hf. Deformation and pairing properties are both obtained with a G-matrix derived from the Reid soft-core potential. The high spin anomalies are attributed to the disappearance of the neutron pair gap in /sup 168/Yb, the realignment of an isub(13/2) neutron pair in /sup 170/Yb, and a combination of these two mechanisms in /sup 174/Hf. Two bands intersecting at high spin are found for /sup 174/Hf.

  6. Time-dependent Hartree-Fock dynamics and phase transition in Lipkin-Meshkov-Glick model

    International Nuclear Information System (INIS)

    Kan, K.; Lichtner, P.C.; Dworzecka, M.; Griffin, J.J.

    1980-01-01

    The time-dependent Hartree-Fock solutions of the two-level Lipkin-Meshkov-Glick model are studied by transforming the time-dependent Hartree-Fock equations into Hamilton's canonical form and analyzing the qualitative structure of the Hartree-Fock energy surface in the phase space. It is shown that as the interaction strength increases these time-dependent Hartree-Fock solutions undergo a qualitative change associated with the ground state phase transition previously studied in terms of coherent states. For two-body interactions stronger than the critical value, two types of time-dependent Hartree-Fock solutions (the ''librations'' and ''rotations'' in Hamilton's mechanics) exist simultaneously, while for weaker interactions only the rotations persist. It is also shown that the coherent states with the maximum total pseudospin value are determinants, so that time-dependent Hartree-Fock analysis is equivalent to the coherent state method

  7. Generalized Hartree-Fock method for electron-atom scattering

    International Nuclear Information System (INIS)

    Rosenberg, L.

    1997-01-01

    In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society

  8. Adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

    International Nuclear Information System (INIS)

    Baranger, M.; Veneroni, M.

    1978-01-01

    We show how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and we start from the time-dependent Hartree-Fock equation. To this we add the adiabatic approximation, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The crucial step is the decomposition of the single-particle density matrix p in the form exp(i/sub chi/) rho/sub omicron/exp(-i/sub chi/), where rho/sub omicron/ represents a time-even Slater determinant and plays the role of coordinate. Then chi plays the role of momentum, and the adiabatic assumption is that chi is small. The energy is expanded in powers of chi, the zeroth-order being the collective potential energy. The analogy with classical mechanics is stressed and studied. The same adiabatic equations of motion are derived in three different ways (directly, from the Lagrangian, from the Hamiltonian), thus proving the consistency of the theory. The dynamical equation is not necessary for writing the energy or for the subsequent quantization which leads to a Schroedinger equation, but it must be used to check the validity of various approximation schemes, particularly to reduce the problem to a few degrees of freedom. The role of the adiabatic hypothesis, its definition, and range of validity, are analyzed in great detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given, and the moment of inertia under rotation is that of Thouless and Valatin. For a quadrupole two-body force, the Baranger-Kumar formalism is recovered. The self-consistency brings additional terms to the Inglis cranking formula. Comparison is also made with generator coordinate methods

  9. Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas

    International Nuclear Information System (INIS)

    Dufty, James W.

    2007-01-01

    This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.

  10. Relativity and pseudopotentials in the Hartree-Fock-Slater method

    International Nuclear Information System (INIS)

    Snijders, J.G.

    1979-01-01

    The methodological problems involved in electronic structure determinations of compounds containing heavy elements by the Hartree-Fock-Slater scheme are investigated. It is shown that the effect of the inner electrons can be simulated by a so called pseudopotential, so that only the valence electrons have to be treated explicitly which constitutes a considerable reduction of computation time. It is further shown that a pseudopotential calculation is able to achieve an accuracy that is comparable to the results of a calculation including the core. (Auth.)

  11. Semiclassical expansions of the nuclear relativistic Hartree-Fock theory

    International Nuclear Information System (INIS)

    Weigel, M.K.; Haddad, S.

    1991-01-01

    Semiclassical expansions for Green functions, self-energy, phase-space density and density are given and discussed. The many-body problem was treated in the relativistic Hartree-Fock approximation with a Lagrangian with a standard OBE potential structure including the possibility of space-dependent couplings. The expansions are obtained by formulating the many-body problem in the mixed position-momentum (Wigner) representation and application of the (h/2π)-Wigner-Kirkwood expansion scheme. The resulting self-consistency problems for the zeroth and second order are formulated in three versions. (author)

  12. Hartree-Fock-Bogoliubov approximation for finite systems

    International Nuclear Information System (INIS)

    Bulgac, A.

    1980-08-01

    The features of the spectrum of the Hartree-Fock-Bogoliubov equations are examined. Special attention is paid to the asymptotic behaviours of the single quasiparticle wave functions (s.qp.w.fs.), matter density distribution and density of the pair condensate. It is shown that, due to the coupling between hole and particle, the sufficiently deeply bound hole states acquire a width and consequently have to be treated as continuum states. The proper normalization of the s.qp.w.fs. is discussed. (author)

  13. Exponential convergence and acceleration of Hartree-Fock calculations

    International Nuclear Information System (INIS)

    Bonaccorso, A.; Di Toro, M.; Lomnitz-Adler, J.

    1979-01-01

    It is shown that one can expect an exponential behaviour for the convergence of the Hartree-Fock solution during the HF iteration procedure. This property is used to extrapolate some collective degrees of freedom, in this case the shape, in order to speed up the self-consistent calculation. For axially deformed nuclei the method is applied to the quadrupole moment which corresponds to a simple scaling transformation on the single particle wave functions. Results are shown for the deformed nuclei 20 Ne and 28 Si with a Skyrme interaction. (Auth.)

  14. A Hartree-Fock program for atomic structure calculations

    International Nuclear Information System (INIS)

    Mitroy, J.

    1999-01-01

    The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals. It can be obtained over the internet at http://lacebark.ntu.edu.au/j_mitroy/research/atomic.htm Copyright (1999) CSIRO Australia

  15. Hartree-Fock-Bogoliubov model: a theoretical and numerical perspective

    International Nuclear Information System (INIS)

    Paul, S.

    2012-01-01

    This work is devoted to the theoretical and numerical study of Hartree-Fock-Bogoliubov (HFB) theory for attractive quantum systems, which is one of the main methods in nuclear physics. We first present the model and its main properties, and then explain how to get numerical solutions. We prove some convergence results, in particular for the simple fixed point algorithm (sometimes called Roothaan). We show that it converges, or oscillates between two states, none of them being a solution. This generalizes to the HFB case previous results of Cances and Le Bris for the simpler Hartree-Fock model in the repulsive case. Following these authors, we also propose a relaxed constraint algorithm for which convergence is guaranteed. In the last part of the thesis, we illustrate the behavior of these algorithms by some numerical experiments. We first consider a system where the particles only interact through the Newton potential. Our numerical results show that the pairing matrix never vanishes, a fact that has not yet been proved rigorously. We then study a very simplified model for protons and neutrons in a nucleus. (author)

  16. Functionals Hartree-Fock equations in the Schrodinger representation of quantum field theory

    International Nuclear Information System (INIS)

    Gamboa, J.

    1989-08-01

    Hartree-Fock equations for a scalar field theory in the Schrodinger representation are derived. It is shown that renormalization of the total energy in the functional Schrodinger equation is enterely contained in the eigenvalues of the Hartree-Fock hamiltonian. (A.C.A.S.) [pt

  17. Theories of the nuclear ground state beyond Hartree-Fock

    International Nuclear Information System (INIS)

    Gogny, D.

    1979-01-01

    Intensive efforts have been invested toward defining a microscopic approach, simple enough to render feasible systematic calculations of nuclear structure and of the some time sufficiently rich in information as to serve for updating traditional microscopic approaches to the collective excitations. Our starting point is the mean field approximation with density dependent effective forces. To describe the collective excitations we use the two well known extensions based on the H.F. theory namely the random phase approximation and the adiabatic approximation to the time dependent Hartree-Fock theory. The purpose of this paper is to show what sort of calculations can be effectively carried out in the frame of such fully self consistent approaches. (KBE) 891 KBE/KBE 892 ARA

  18. Extended Hartree-Fock-Bogoliubov theory for degenerate Bose systems

    International Nuclear Information System (INIS)

    Tommasini, Paolo; Passos, E J V de; Pires, M O C; Piza, A F R de Toledo

    2005-01-01

    An extension of the Hartree-Fock-Bogoliubov (HFB) theory of degenerate Bose systems in which the coupling between one and two quasi-particles is taken into account is developed. The excitation operators are written as linear combinations of one and two HFB quasi-particles. Excitation energies and quasi-particle amplitudes are given by generalized Bogoliubov equations. The excitation spectrum has two branches. The first one is a discrete branch which is gapless and has a phonon character at large wavelength and, contrarily to HFB, is always stable. This branch is detached from a second, continuum branch whose threshold, at fixed total momentum, coincides with the two quasi-particle threshold of the HFB theory. The gap between the two branches at P = 0 is twice the HFB gap, which thus provides for the relevant energy scale. Numerical results for a specific case are given

  19. The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model

    Energy Technology Data Exchange (ETDEWEB)

    Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium); Hilaire, S.; Girod, M.; Peru, S. [CEA, DAM, DIF, Arpajon (France)

    2016-07-15

    We present the Gogny-Hartree-Fock-Bogoliubov model which reproduces nuclear masses with an accuracy comparable with the best mass formulas. In contrast to the Skyrme-HFB nuclear-mass models, an explicit and self-consistent account of all the quadrupole correlation energies is included within the 5D collective Hamiltonian approach. The final rms deviation with respect to the 2353 measured masses is 789 keV in the 2012 atomic mass evaluation. In addition, the D1M Gogny force is shown to predict nuclear and neutron matter properties in agreement with microscopic calculations based on realistic two- and three-body forces. The D1M properties and its predictions of various observables are compared with those of D1S and D1N. (orig.)

  20. Toroidal Superheavy Nuclei in Skyrme-Hartree-Fock Approach

    International Nuclear Information System (INIS)

    Staszczak, A.; Wong, Cheuk-Yin

    2009-01-01

    Within the self-consistent constraint Skyrme-Hartree-Fock+BCS model (SHF+BCS), we found equilibrium toroidal nuclear density distributions in the region of superheavy elements. For nuclei with a sufficient oblate deformation (Q 20 < -200 b), it becomes energetically favorable to change the genus of nuclear surface from 0 to 1, i.e., to switch the shape from a biconcave disc to a torus. The energy of the toroidal (genus=1) SHF+BCS solution relative to the compact (genus=0) ground state energy is strongly dependent both on the atomic number Z and the mass number A. We discuss the region of Z and A where the toroidal SHF+BCS total energy begins to be a global minimum

  1. Computational Nuclear Physics and Post Hartree-Fock Methods

    Energy Technology Data Exchange (ETDEWEB)

    Lietz, Justin [Michigan State University; Sam, Novario [Michigan State University; Hjorth-Jensen, M. [University of Oslo, Norway; Hagen, Gaute [ORNL; Jansen, Gustav R. [ORNL

    2017-05-01

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

  2. Time-dependent--S-matrix Hartree-Fock theory of complex reactions

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.

    1980-01-01

    Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations

  3. Equivalence of classical spins and Hartree-Fock-Bogoliubov approximation of the Fermionic Anharmonic Oscillator

    International Nuclear Information System (INIS)

    Thomaz, M.T.; Toledo Piza, A.F.R. de

    1994-01-01

    We show that the Hartree-Fock-Bogoliubov (alias Gaussian) approximation of the initial condition problem of the Fermionic Anharmonic Oscillator i equivalent to a bosonic Hamiltonian system of two classical spin. (author)

  4. Hartree-Fock theory for the equilibrium shape of light nuclei; Theorie Hartree-Fock de la forme d'equilibre des noyaux legers

    Energy Technology Data Exchange (ETDEWEB)

    Ripka, G [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

    1968-09-01

    Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les fonctions d'onde SU3 de J

  5. Hartree-Fock theory for the equilibrium shape of light nuclei; Theorie Hartree-Fock de la forme d'equilibre des noyaux legers

    Energy Technology Data Exchange (ETDEWEB)

    Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

    1968-09-01

    Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les

  6. Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

    Directory of Open Access Journals (Sweden)

    Thomas Gomez

    2018-04-01

    Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.

  7. Testing the multi-configuration time-dependent Hartree-Fock method

    International Nuclear Information System (INIS)

    Zanghellini, Juergen; Kitzler, Markus; Brabec, Thomas; Scrinzi, Armin

    2004-01-01

    We test the multi-configuration time-dependent Hartree-Fock method as a new approach towards the numerical calculation of dynamical processes in multi-electron systems using the harmonic quantum dot and one-dimensional helium in strong laser pulses as models. We find rapid convergence for quantities such as ground-state population, correlation coefficient and single ionization towards the exact results. The method converges, where the time-dependent Hartree-Fock method fails qualitatively

  8. Koopmans' theorem in the Hartree-Fock method. General formulation

    Science.gov (United States)

    Plakhutin, Boris N.

    2018-03-01

    This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.

  9. Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory

    DEFF Research Database (Denmark)

    Dall'Acqua, Anna; Solovej, Jan Philip

    2010-01-01

    We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....

  10. The total Hartree-Fock energy-eigenvalue sum relationship in atoms

    International Nuclear Information System (INIS)

    Sen, K.D.

    1979-01-01

    Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, nucleus-electron attraction energy and electron-electron repulsion energy in atoms a simple polynomial expansion in Z is obtained for the sum of the eigenvalues which can be used to calculate the total Hartree-Fock energy. Numerical results are presented for 2-10 electron series to show that the present relationship is a better approximation than the other available energy-eigenvalue relationships. (author)

  11. Approximate energy correction for particle number summetry breaking in constrained Hartree-Fock plus BCS calculations

    International Nuclear Information System (INIS)

    Redon, N.; Meyer, J.; Meyer, M.

    1989-01-01

    An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei

  12. Damping of monopole vibrations in time dependent Hartree-Fock theory

    International Nuclear Information System (INIS)

    Vautherin, D.; Stringari, S.

    1979-01-01

    Monopole vibrations in oxygen-16 and calcium-40 have been investigated in time-dependent Hartree-Fock theory. The characteristic damping time obtained is tau approximately 1.5x10 -22 sec. This value is in good agreement with the width of the monopole mode calculated in the random phase approximation

  13. The spectrum of 12C in a multi-configuration Hartree-Fock Basis

    International Nuclear Information System (INIS)

    Amos, K.; Morrison, I.; Smith, R.; Schmid, K.W.

    1981-01-01

    The energy level spectrum of 12 C is calculated in a truncated but large shell model space of projected one particle-one hole Hartree Fock determinants using a realistic G-matrix. Predictions of electromagnetic decays and electron scattering form factors are compared with experimental values

  14. Orbital and total atomic momentum expectation values with Roothaan-Hartree-Fock wave functions

    International Nuclear Information System (INIS)

    De La Vega, J.M.G.; Miguel, B.

    1993-01-01

    Orbital and total momentum expectation values are computed using the Roothaan-Hartree-Fock wave functions of Clementi and Roetti. These values are calculated analytically and may be used to study the quality of basis sets. Tabulations for ground and excited states of atoms from Z = 2 to Z = 54 are presented. 23 refs., 1 tab

  15. The time-dependent Hartree-Fock equations with Coulomb two-body interaction

    International Nuclear Information System (INIS)

    Chadam, J.M.; Glassey, R.T.

    1975-06-01

    The existence and uniqueness of global solutions to the Cauchy problem is proved in the space of ''smooth'' density matrices for the time-dependent Hartree-Fock equations describing the motion of finite Fermi systems interacting via a Coulomb two-body potential [fr

  16. Extension of Hartree-Fock theory including tensor correlation in nuclear matter

    Science.gov (United States)

    Hu, Jinniu; Toki, Hiroshi; Ogawa, Yoko

    2013-10-01

    We study the properties of nuclear matter in the extension of Hartree-Fock theory including tensor correlation using a realistic nucleon-nucleon (NN) interaction. The nuclear wave function consists of the Hartree-Fock and two-particle-two-hole (2p-2h) states, following the concept of the tensor-optimized shell model (TOSM) for light nuclei. The short range repulsion and strong tensor force of realistic NN interaction provide high momentum components, which are taken into account in a many-body framework by introducing 2p-2h states. Single particle states are determined by the variational principle of the total energy with respect to 2p-2h amplitudes and Hartree-Fock (HF) single-particle states. The resulting differential equation is almost identical with that of Brueckner-Hartree-Fock (BHF) theory by taking two-body scattering terms only. We calculate the equation of state (EOS) of nuclear matter in this framework with the Bonn potential as a realistic NN interaction. We found similar results to BHF theory with slightly repulsive effects in the total energy. The relativistic effect is discussed for the EOSs of nuclear matter in both non-relativistic and relativistic frameworks. The momentum distribution has large components at high momenta due to 2p-2h excitations. We also obtain the EOSs of pure neutron matter, where the tensor effect is small in the iso-vector channel.

  17. Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.

    Science.gov (United States)

    Nascimento, Daniel R; DePrince, A Eugene

    2018-05-08

    The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ 2 and Ŝ 3 ) symmetry breaking properties. When imposing Ŝ 2 and Ŝ 3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H 2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ 2 and Ŝ 3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory.

  18. Method of renormalization potential for one model of Hartree-Fock-Slater type

    CERN Document Server

    Zasorin, Y V

    2002-01-01

    A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential

  19. Dirac-Hartree-Fock studies of X-ray transitions in meitnerium

    International Nuclear Information System (INIS)

    Thierfelder, C.; Schwerdtfeger, P.; Hessberger, F.P.; Hofmann, S.

    2008-01-01

    The K -shell and L -shell ionizations potentials for 268 109 Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K α1 transition energies for different ionization states are accurately predicted and compared with recent experiments in the α -decay of 272 111 Rg. (orig.)

  20. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

    International Nuclear Information System (INIS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute

    2009-01-01

    In this paper, the possibility is explored to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known 'density fitting' approximation is used. The exchange part is formed by semi-numerical integration techniques that are closely related to Friesner's pioneering pseudo-spectral approach. Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and density fitting is also proposed. Both Split-RI-J and COSX scale very well with the highest angular momentum in the basis sets. It is shown that for extended basis sets speed-ups of up to two orders of magnitude compared to traditional implementations can be obtained in this way. Total energies are reproduced with an average error of <0.3 kcal/mol as determined from extended test calculations with various basis sets on a set of 26 molecules with 20-200 atoms and up to 2000 basis functions. Reaction energies agree to within 0.2 kcal/mol (Hartree-Fock) or 0.05 kcal/mol (hybrid DFT) with the canonical values. The COSX algorithm parallelizes with a speedup of 8.6 observed for 10 processes. Minimum energy geometries differ by less than 0.3 pm in the bond distances and 0.5 deg. in the bond angels from their canonical values. These developments enable highly efficient and accurate self-consistent field calculations including nonlocal Hartree-Fock exchange for large molecules. In combination with the RI-MP2 method and large basis sets, second-order many body perturbation energies can be obtained for medium sized molecules with unprecedented efficiency. The algorithms are implemented into the ORCA electronic structure system

  1. An adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

    International Nuclear Information System (INIS)

    Baranger, M.; Veneroni, M.

    1977-11-01

    It is shown how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and one starts from the time-dependent Hartree-Fock equation. To this, the adiabatic approximation is added, and the energy in powers of an adiabatic parameter is expanded, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The adiabatic equations of motion are derived in different ways and their analogy with classical mechanics is stressed. The role of the adiabatic hypothesis and its range of validity, are analyzed in detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given and the moment of inertia under rotation is that of Thouless and Valatin

  2. Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case

    KAUST Repository

    Hajaiej, Hichem

    2014-03-01

    In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.

  3. Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

    International Nuclear Information System (INIS)

    Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

    1983-01-01

    The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

  4. Relativistic description of nuclear systems in the Hartree-Fock approximation

    International Nuclear Information System (INIS)

    Bouyssy, A.; Mathiot, J.F.; Nguyen Van Giai; Marcos, S.

    1986-03-01

    The structure of infinite nuclear matter and finite nuclei is studied in the framework of the relativistic Hartree-Fock approximation. A particular attention is paid to the contribution of isovector mesons. (π,p). A satisfactory description of binding energies and densities can be obtained for light as well as heavy nuclei. The spin-orbit splittings are well reproduced. Connections with non-relativistic formulations are also discussed

  5. An introduction to the adiabatic time-dependent Hartree-Fock method

    International Nuclear Information System (INIS)

    Giannoni, M.J.

    1984-05-01

    The aim of the adiabatic time-dependent Hartree-Fock method is to investigate the microscopic foundations of the phenomenological collective models. We briefly review the general formulation, which consists in deriving a Bohr-like Hamiltonian from a mean field theory, and discuss the limiting case where only a few collective variables participate to the motion. Some applications to soft nuclei and heavy ion collisions are presented

  6. Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

    Energy Technology Data Exchange (ETDEWEB)

    Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

    1992-12-31

    The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.

  7. A constrained Hartree-Fock-Bogoliubov equation derived from the double variational method

    International Nuclear Information System (INIS)

    Onishi, Naoki; Horibata, Takatoshi.

    1980-01-01

    The double variational method is applied to the intrinsic state of the generalized BCS wave function. A constrained Hartree-Fock-Bogoliubov equation is derived explicitly in the form of an eigenvalue equation. A method of obtaining approximate overlap and energy overlap integrals is proposed. This will help development of numerical calculations of the angular momentum projection method, especially for general intrinsic wave functions without any symmetry restrictions. (author)

  8. Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method

    Science.gov (United States)

    Kunz, A. B.; Waber, J. T.

    1981-08-01

    Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.

  9. Hartree-Fock energies of the doubly excited states of the boron isoelectronic sequence

    International Nuclear Information System (INIS)

    El-Sherbini, T.M.; Mansour, H.M.; Farrag, A.A.; Rahman, A.A.

    1985-08-01

    Hartree-Fock energies of the 1s 2 2s 2p ns( 4 P), 1s 2 2s 2p np ( 4 P, 4 D) and 1s 2 2s 2p nd ( 4 P, 4 D); n=3-6 states in the boron isoelectronic sequence are reported. The results show a fairly good agreement with the experimental data of Bromander for O IV. (author)

  10. On the solution of the Hartree-Fock-Bogoliubov equations by the conjugate gradient method

    International Nuclear Information System (INIS)

    Egido, J.L.; Robledo, L.M.

    1995-01-01

    The conjugate gradient method is formulated in the Hilbert space for density and non-density dependent Hamiltonians. We apply it to the solution of the Hartree-Fock-Bogoliubov equations with constraints. As a numerical application we show calculations with the finite range density dependent Gogny force. The number of iterations required to reach convergence is reduced by a factor of three to four as compared with the standard gradient method. (orig.)

  11. Ground-state properties of axially deformed Sr isotopes in Skyrme-Hartree-Fock-Bogolyubov method

    International Nuclear Information System (INIS)

    Yilmaz, A.H.; Bayram, T.; Demirci, M.; Engin, B.; Bayram, T.

    2010-01-01

    Binding energies, the mean-square nuclear radii, neutron radii, quadrupole moments and deformation parameters to axially deformed Strontium isotopes were evaluated using Hartree-Fock-Bogolyubov method. Shape coexistence was also discussed. The results were compared with experimental data and some estimates obtained within some nuclear models. The calculations were performed for SIy4 set of Skyrme forces and for wide range of the neutron numbers of Sr isotopes

  12. Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock

    International Nuclear Information System (INIS)

    Henderson, Thomas M.; Scuseria, Gustavo E.

    2013-01-01

    The accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems

  13. Constant resolution of time-dependent Hartree--Fock phase ambiguity

    International Nuclear Information System (INIS)

    Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

    1978-01-01

    The customary time-dependent Hartree--Fock problem is shown to be ambiguous up to an arbitrary function of time additive to H/sub HF/, and, consequently, up to an arbitrary time-dependent phase for the solution, PHI(t). The ''constant'' (H)'' phase is proposed as the best resolution of this ambiguity. It leads to the following attractive features: (a) the time-dependent Hartree--Fock (TDHF) Hamiltonian, H/sub HF/, becomes a quantity whose expectation value is equal to the average energy and, hence, constant in time; (b) eigenstates described exactly by determinants, have time-dependent Hartree--Fock solutions identical with the exact time-dependent solutions; (c) among all possible TDHF solutions this choice minimizes the norm of the quantity (H--i dirac constant delta/delta t) operating on the ket PHI, and guarantees optimal time evolution over an infinitesimal period; (d) this choice corresponds both to the stationary value of the absolute difference between (H) and (i dirac constant delta/delta t) and simultaneously to its absolute minimal value with respect to choice of the time-dependent phase. The source of the ambiguity is discussed. It lies in the time-dependent generalization of the freedom to transform unitarily among the single-particle states of a determinant at the (physically irrelevant for stationary states) cost of altering only a factor of unit magnitude

  14. Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

    International Nuclear Information System (INIS)

    Seddigi, Z.S.

    2004-01-01

    We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)

  15. Comparison of model Hartree-Fock type calculation schemes involving various non-degenerate and quasi-degenerate intrinsic Hamiltonians

    International Nuclear Information System (INIS)

    Amusa, A.

    1983-03-01

    Different Hamiltonians and their corresponding rotationally degenerate intrinsic counterparts are employed in the study of 18 O nucleus under the normal Hartree-Fock, as well as under six other Hartree-Fock type variational calculation schemes. The results are compared and then assessed in the light of their closeness or otherwise to the full 1s-0d basis shell model calculations for this nucleus. The use of these schemes for other shells is also considered. (author)

  16. Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

    Science.gov (United States)

    Khoromskaia, Venera; Khoromskij, Boris N

    2015-12-21

    We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

  17. Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

    Science.gov (United States)

    Veeraraghavan, Srikant; Mazziotti, David A

    2014-03-28

    We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

  18. Hartree-Fock calculation of nuclear binding energy of sodium isotopes

    International Nuclear Information System (INIS)

    Campi, X.; Flocard, H.

    1975-01-01

    Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

  19. Ab initio Hartree-Fock study on surface desorption process in tritium release

    International Nuclear Information System (INIS)

    Taniguchi, M.; Tanaka, S.

    1998-01-01

    Dissociative adsorption of hydrogen on Li 2 O (110) surface has been investigated with ab initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and surface potential energy for H 2 dissociative adsorption were evaluated by calculating the total energy of the system. The calculated results on adsorption heat indicated that H 2 adsorption is endothermic. However, when an oxygen vacancy exists adjacent to the adsorption site, the heat of adsorption became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (orig.)

  20. Hartree-Fock-Bogolubov approximation in the models with general four-fermion interaction

    International Nuclear Information System (INIS)

    Bogolubov, N.N. Jr.; Soldatov, A.V.

    1995-12-01

    The foundation of this work was established by the lectures of Prof. N.N. Bogolubov (senior) written in the beginning of 1990. We should like to develop some of his ideas connected with Hartree-Fock-Bogolubov method and to show how this approximation works in connection with general equations for Green's functions with source terms for sufficiently general model Hamiltonian of four-fermion interaction type and how, for example, to get some results of superconductivity theory by means of this method. (author). 5 refs

  1. Time-dependent Hartree-Fock studies of the dynamical fusion threshold

    Directory of Open Access Journals (Sweden)

    Nakatsukasa Takashi

    2012-12-01

    Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiatecki’s macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.

  2. Basic and heavy ion scattering in time dependent Hartree-Fock Theory

    International Nuclear Information System (INIS)

    Weiss, M.S.

    1984-01-01

    Time Dependent Hartree-Fock theory, TDHF, is the most sophisticated, microscopic approach to nuclear dynamics yet practiced. Although it is far from a description of nature it does allow us to examine multiply interactive many-body systems semi quantum mechanically and to visualize otherwise covert processes. Some of the properties of the TDHF equations are stated leaving the interested reader to one of several excellent review articles for the derivations. Some of the applications to the collision of heavy ions are briefly described

  3. Generalized Hartree-Fock-Bogoliubov approach in the description of many-body systems

    International Nuclear Information System (INIS)

    Janssen, D.

    1979-01-01

    The quantum mechanical equation for a group of states connected by large probabilities of transitions to each other, i.e. possessing common internal structure, is found. No phenomenological assumptions about the vibrational or rotational character of these states have been used. The equations obtained here can be understood as a direct generalization of the Hartree-Fock-Bogoliubov equation, this scheme including not only the ground state, but some excited states as well. The question of normalization of the density matrix in the generalized space has been solved and the additional solutions of the problem have been excluded. (author)

  4. Comparison of the surface friction model with the time-dependent Hartree-Fock method

    International Nuclear Information System (INIS)

    Froebrich, P.

    1984-01-01

    A comparison is made between the classical phenomenological surface friction model and a time-dependent Hartree-Fock study by Dhar for the system 208 Pb+ 74 Ge at E/sub lab/(Pb) = 1600 MeV. The general trends for energy loss, mean values for charge and mass, interaction times and energy-angle correlations turn out to be fairly similar in both methods. However, contrary to Dhar, the events close to capture are interpreted as normal deep-inelastic, i.e., not as fast fission processes

  5. Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII

    Science.gov (United States)

    Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng

    2018-06-01

    Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.

  6. Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

    Science.gov (United States)

    Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

    1994-01-01

    Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

  7. Application of the resonating Hartree-Fock random phase approximation to the Lipkin model

    International Nuclear Information System (INIS)

    Nishiyama, S.; Ishida, K.; Ido, M.

    1996-01-01

    We have applied the resonating Hartree-Fock (Res-HF) approximation to the exactly solvable Lipkin model by utilizing a newly developed orbital-optimization algorithm. The Res-HF wave function was superposed by two Slater determinants (S-dets) which give two corresponding local energy minima of monopole ''deformations''. The self-consistent Res-HF calculation gives an excellent ground-state correlation energy. There exist excitations due to small vibrational fluctuations of the orbitals and mixing coefficients around their stationary values. They are described by a new approximation called the resonating Hartree-Fock random phase approximation (Res-HF RPA). Matrices of the second-order variation of the Res-HF energy have the same structures as those of the Res-HF RPA's matrices. The quadratic steepest descent of the Res-HF energy in the orbital optimization is considered to include certainly both effects of RPA-type fluctuations up to higher orders and their mode-mode couplings. It is a very important and interesting task to apply the Res-HF RPA to the Lipkin model with the use of the stationary values and to prove the above argument. It turns out that the Res-HF RPA works far better than the usual HF RPA and the renormalized one. We also show some important features of the Res-HF RPA. (orig.)

  8. Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

    Science.gov (United States)

    Kobus, Jacek

    2015-02-01

    Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.

  9. Cluster modeling of solid state defects and adsorbates: Beyond the Hartree-Fock level

    International Nuclear Information System (INIS)

    Kunz, A.B.

    1990-01-01

    The use of finite clusters of atoms to represent the physically interesting portion of a condensed matter system has been an accepted technique for the past two decades. Physical systems have been studied in this way using both density functional and Hartree-Fock methodologies, as well as a variety of empirical or semiempirical techniques. In this article, the author concentrates on the Hartree-Fock based methods. The attempt here is to construct a theoretical basis for the inclusion of correlation corrections in such an approach, as well as a strategy by which the limits of a finite cluster may be transcended in such a study. The initial appeal will be to a modeling approach, but methods to convert the model to a self-contained theory will be described. It will be seen for the case of diffusion of large ions in solids that such an approach is quite useful. A further study of the case of adsorption of rare gas atoms on simple metals will demonstrate the value of inclusion of electron correlation

  10. Equilibration in the time-dependent Hartree-Fock approach probed with the Wigner distribution function

    International Nuclear Information System (INIS)

    Loebl, N.; Maruhn, J. A.; Reinhard, P.-G.

    2011-01-01

    By calculating the Wigner distribution function in the reaction plane, we are able to probe the phase-space behavior in the time-dependent Hartree-Fock scheme during a heavy-ion collision in a consistent framework. Various expectation values of operators are calculated by evaluating the corresponding integrals over the Wigner function. In this approach, it is straightforward to define and analyze quantities even locally. We compare the Wigner distribution function with the smoothed Husimi distribution function. Different reaction scenarios are presented by analyzing central and noncentral 16 O + 16 O and 96 Zr + 132 Sn collisions. Although we observe strong dissipation in the time evolution of global observables, there is no evidence for complete equilibration in the local analysis of the Wigner function. Because the initial phase-space volumes of the fragments barely merge and mean values of the observables are conserved in fusion reactions over thousands of fm/c, we conclude that the time-dependent Hartree-Fock method provides a good description of the early stage of a heavy-ion collision but does not provide a mechanism to change the phase-space structure in a dramatic way necessary to obtain complete equilibration.

  11. Contribution to the projected Hartree-Fock method and microscopic theory of coupling between rotation bands

    International Nuclear Information System (INIS)

    Brut, F.

    1982-01-01

    The spectroscopy of odd-A nuclei, in the 1p and 2s-1d shells, is studied in the framework of the projected Hartree-Fock method and by the generator coordinate method. The nuclear effective interactions of Cohen and Kurath, on the one hand, and of Kuo or Preedom-Wildenthal, on the other hand, are used. The binding energies, the nuclear spectra, the static moments and the electromagnetic transitions obtained by these two approaches are compared to the same quantities given by a complete diagonalization in the shell model basis. This study of light nuclei gives some possibilities to put in order the energy levels by coupled rotational bands. In the microscopic approach, thus we find all the elements of the unified model of Bohr and Mottelson. To give evidence of such a relation, the functions of the angle β, in the integrals of the projection method of Peierls and Yoccoz, for a Slater determinant, are developed in the vicinity of the bounds β = O and β = π. The microscopic coefficients are evaluated in the Hartree-Fock approximation, using the particle-hole formalism. Calculations are made for 20 Ne and 21 Ne and the resulting microscopic coefficients are compared with the corresponding terms of the unified model of Bohr and Mottelson [fr

  12. A correction for the Hartree-Fock density of states for jellium without screening

    International Nuclear Information System (INIS)

    Blair, Alexander I.; Kroukis, Aristeidis; Gidopoulos, Nikitas I.

    2015-01-01

    We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature

  13. A Hartree-Fock-Slater-Boltzmann-Saha method for detailed atomic structure and equation of state of plasmas

    International Nuclear Information System (INIS)

    Jiang Minhao; Meng Xujun

    2005-01-01

    The effect of the free electron background in plasmas is introduced in Hartree-Fock-Slater self-consistent field atomic model to correct the single electron energies for each electron configuration, and to provide accurate atomic data for Boltzmann-Saha equation. In the iteration process chemical potential is adjusted to change the free electron background to satisfy simultaneously the conservation of the free electrons in Saha equation as well as in Hartree-Fock-Slater self-consistent field atomic model. As examples the equations of state of the carbon and aluminum plasmas are calculated to show the applicability of this method. (authors)

  14. Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

    KAUST Repository

    Bučinský , Luká š; Malček, Michal; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

    2015-01-01

    "Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF

  15. Study on formalism of Griffin-Wheeler-Hartree-Fock equations and a propose for its variational discretization; Estudo sobre o formalismo das equacoes Griffin-Wheeler-Hartree-Fock e uma proposta para sua discretizacao variacional

    Energy Technology Data Exchange (ETDEWEB)

    Barbosa, Rugles Cesar

    2002-07-01

    The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N {yields} {infinity} (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and

  16. The semi-classical limit of the time dependent Hartree-Fock equation. II. The Wick symbol of the solution

    OpenAIRE

    Amour, Laurent; Khodja, Mohamed; Nourrigat, Jean

    2011-01-01

    We study the Wick symbol of a solution of the time dependent Hartree Fock equation, under weaker hypotheses than those needed for the Weyl symbol in the first paper with thesame title. With similar, we prove some kind of Ehrenfest theorem for observables that are not pseudo-differential operators.

  17. A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

    Science.gov (United States)

    Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

    2014-02-01

    In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.

  18. Extension of the multiconfiguration Hartree-Fock program for continuum functions

    International Nuclear Information System (INIS)

    Fischer, C.F.; Saha, H.P.

    1984-01-01

    The wave function of an outer electron coupled to a core, possibly with correlation included in the core, is similar to a multiconfiguration Hartree-Fock (MCHF) wavefunction, except that the radial function of the electron is a continuum function, and different numerical procedures are required for determining it. Only a single continuum function is allowed, and the orbitals defining the wave function of the core and bound channels are assumed to be fixed. The coefficients in the expansion of the wave function of the core are also fixed and are the result of a bound state calculation for the core. Under these assumptions, the equation for the radial wave function of the electron is solved iteratively. The asymptotic phase shift is evaluated. In order to test the accuracy of the procedure, calculations were performed for the scattering of electrons by neutral hydrogen. Some results of a photo-ionization calculation are compared, and for an electron transition in nitrogen

  19. Self-consistent Hartree-Fock RPA calculations in 208Pb

    Science.gov (United States)

    Taqi, Ali H.; Ali, Mohammed S.

    2018-01-01

    The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

  20. Relativistic Hartree-Fock theory. Part I: density-dependent effective Lagrangians

    Energy Technology Data Exchange (ETDEWEB)

    LongWen Hui [School of Physics, Peking University, 100871 Beijing (China)]|[CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Giai, Nguyen Van [CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Meng, Jie [School of Physics, Peking University, 100871 Beijing (China)]|[Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing (China)]|[Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator, 730000 Lanzhou (China)

    2006-10-15

    Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons {sigma}, {omega}, {rho} and {pi} with density-dependent meson-nucleon couplings. The criteria for determining the model parameters are the reproduction of the binding energies in a number of selected nuclei, and the bulk properties of nuclear matter (saturation point, compression modulus, symmetry energy). An excellent description of nuclear binding energies and radii is achieved for a range of nuclei encompassing light and heavy systems. The predictions of the present approach compare favorably with those of existing relativistic mean field models, with the advantage of incorporating the effects of pion-nucleon coupling. (authors)

  1. Derivation of an adiabatic time-dependent Hartree-Fock formalism from a variational principle

    International Nuclear Information System (INIS)

    Brink, D.M.; Giannoni, M.J.; Veneroni, M.

    1975-10-01

    A derivation of the adiabatic time-dependent Hartree-Fock formalism is given, which is based on a variational principle analogous to Hamilton's principle in classical mechanics. The method leads to a Hamiltonian for collective motion which separates into a potential and a kinetic energy and gives mass and potential parameters in terms of the nucleon-nucleon interaction. The adiabatic approximation assumes slow motion but not small amplitudes and can therefore describe anharmonic effects. The RPA is a limiting case where both amplitudes and velocities are small. The variational approach provides a consistent way of extracting coordinated and momenta from the density matrix and of obtaining equations of motion when particular trial forms for this density matrix are chosen. One such choice leads to Thouless-Valatin formula. An other choice leads to irrotational hydrodynamics [fr

  2. The contribution of Skyrme Hartree-Fock calculations to the understanding of the shell model

    International Nuclear Information System (INIS)

    Zamick, L.

    1984-01-01

    The authors present a detailed comparison of Skyrme Hartree-Fock and the shell model. The H-F calculations are sensitive to the parameters that are chosen. The H-F results justify the use of effective charges in restricted model space calculations by showing that the core contribution can be large. Further, the H-F results roughly justify the use of a constant E2 effective charge, but seem to yield nucleus dependent E4 effective charges. The H-F can yield results for E6 and higher multipoles, which would be zero in s-d model space calculations. On the other side of the coin in H-F the authors can easily consider only the lowest rotational band, whereas in the shell model one can calculate the energies and properties of many more states. In the comparison some apparent problems remain, in particular E4 transitions in the upper half of the s-d shell

  3. Application of the gradient method to Hartree-Fock-Bogoliubov theory

    International Nuclear Information System (INIS)

    Robledo, L. M.; Bertsch, G. F.

    2011-01-01

    A computer code is presented for solving the equations of the Hartree-Fock-Bogoliubov (HFB) theory by the gradient method, motivated by the need for efficient and robust codes to calculate the configurations required by extensions of the HFB theory, such as the generator coordinate method. The code is organized with a separation between the parts that are specific to the details of the Hamiltonian and the parts that are generic to the gradient method. This permits total flexibility in choosing the symmetries to be imposed on the HFB solutions. The code solves for both even and odd particle-number ground states, with the choice determined by the input data stream. Application is made to the nuclei in the sd shell using the universal sd-shell interaction B (USDB) shell-model Hamiltonian.

  4. The Strutinsky method and its foundation from the Hartree-Fock-Bogoliubov approximation at finite temperature

    International Nuclear Information System (INIS)

    Brack, M.

    1981-01-01

    Strutinsky's shell-correction method is investigated in the framework of the microscopial Hartree-Fock-Bogoliubov method at finite temperature HFBT. Applying the Strutinsky energy averaging consistently to the normal and abnormal density matrices and to the entropy, we define a self-consistently average HFBT system as the solution of a variational problem. From the latter we derive the generalized Strutinsky energy theorem and the explicit expressions for the shell correction of a statistically excited system of BCS quasiparticles. Using numerical results of HF calculations, we demonstrate the convergence of the Strutinsky expansion and estimate the validity of the partical shell-correction approach. We also discuss the close connections of the Strutinsky energy averaging with semiclassical expansions and their usefulness for solving the average nuclear self-consistency problem. In particular we argue that the Hohenberg-Kohn theorem should hold for the averaged HFBT system and we thus provide a justification of the use of semiclassical density functionals. (orig.)

  5. The time dependent Hartree-Fock-theory for collective nuclear motions

    International Nuclear Information System (INIS)

    Goeke, K.

    1976-11-01

    The time-dependent Hartree-Fock theory (TDHF) approximately solves the Schroedinger equation by a variational method in the space of the time-dependent Slater determinants. As the TDHF wave function, similar to the exact solution has the property of being determined completely for all times by the nucleon-nucleon interaction and by assuming initial conditions. TDHF is expected to describe collective motion of nuclei with large amplitudes, too. The subject of this paper is to formulate the TDHF theory and its adiabatic limiting case (ATDHF) suited for setting up a collective Schroedinger equation, to investigate the relations with other theories, and to show the applicability for solving practical problems. (orig./WL) [de

  6. Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature

    Science.gov (United States)

    Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

    2013-05-01

    We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature. In addition, we propose the variance in the cell density distribution as a measure to distinguish pasta matter from uniform matter.

  7. Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

    International Nuclear Information System (INIS)

    Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K

    2013-01-01

    We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.

  8. Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

    Science.gov (United States)

    Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

    2013-03-01

    We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.

  9. Hartree-Fock+BCS approach to unstable nuclei with the Skyrme force

    International Nuclear Information System (INIS)

    Tajima, Naoki

    2001-01-01

    We reanalyze the results of our extensive Hartree-Fock+BCS calculation from new points of view paying attention to the properties of unstable nuclei. The calculation has been done with the Skyrme SIII force for the ground and shape isomeric states of 1029 even-even nuclei ranging 2≤Z≤114. We also discuss the advantages of the employed three-dimensional Cartesian-mesh representation, especially on its remarkably high precision with apparently coarse meshes when applied to atomic nuclei. In Appendices we give the coefficients of finite-point numerical differentiation and integration formulae suitable for Cartesian mesh representation and elucidate the features of each formula and the differences from a method based on the Fourier transformation. (author)

  10. On the relation between the Hartree-Fock and Kohn-Sham approaches

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

    2004-09-13

    We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.

  11. On the relation between the Hartree-Fock and Kohn-Sham approaches

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.

    2004-01-01

    We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions

  12. Skyrme-Hartree-Fock in the realm of nuclear mean field models

    International Nuclear Information System (INIS)

    Reinhard, P.G.; Reiss, C.; Maruhn, J.; Bender, M.; Buervenich, T.; Greiner, W.

    2000-01-01

    We discuss and compare two brands of nuclear mean field models, the Skyrme-Hartree-Fock scheme (SHF) and the relativistic mean field model (RMF). Similarities and differences are worked out on a formal basis and with respect to the models performance in describing nuclear data. The bulk observables of stable nuclei are all described very well. Differences come up when extrapolating to exotic nuclei. The typically larger asymmetry energy in RMF leads to a larger neutron skin. Superheavy nuclei are found to be very sensitive on the single particle levels particularly on the spin orbit splitting. Ground state correlations from collective surface vibrations can have a significant effect on difference observables, as two-nucleon separation energy and two-nucleon shell gap. (author)

  13. Structure of single-particle nuclear densities from Hartree-Fock theory and model independent analysis

    International Nuclear Information System (INIS)

    Starodubskij, V.E.; Shaginyan, V.R.

    1979-01-01

    Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data

  14. Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering

    1998-03-01

    Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)

  15. Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

    Science.gov (United States)

    Guidez, Emilie B; Gordon, Mark S

    2015-03-12

    The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.

  16. On particle emission in the time-dependent Hartree-Fock approximation

    International Nuclear Information System (INIS)

    Maedler, P.

    1984-01-01

    Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission

  17. Fractional quantum Hall effect: Construction of the Hartree-Fock state by using translational covariance

    International Nuclear Information System (INIS)

    Ferrari, R.; I.N.F.N., Trento

    1994-01-01

    The formalism introduced in a previous paper is used for discussing the Coulomb interaction of many electrons moving in two space-dimensions in the presence of a strong magnetic field. The matrix element of the coulomb interaction is evaluated in the new basis, whose states are invariant under discrete translations. This paper is devoted to the case of low filling factor, thus the authors limit themselves to the lowest Landau level and to spins all oriented along the magnetic field. For the case of filling factor ν f = 1/u they give an Ansatz on the state of many electrons which provides a good approximated solution of the Hartree-Fock equation. For general filling factor ν f = u'/u a trial state is given which converges very rapidly to a solution of the self-consistent equation. They generalize the Hartree-Fock equation by considering some correlation: all quantum states are allowed for the u' electrons with the same translation quantum numbers. Numerical results are given for the mean energy and the energy bands, for some values of the filling factor (ν f = 1/2, 1/3, 2/3, 1/4, 3/4, 1/5, 2/5, 3/5, 4/5). The results agree numerically with the Charge Density Wave approach. The boundary conditions are shown to be very important: only large systems (degeneracy of Landau level over 200) are not affected by the boundaries. Therefore results obtained on small scale systems are somewhat unreliable. The relevance of the results for the Fractional Quantum Hall Effect is briefly discussed

  18. A finite difference Hartree-Fock program for atoms and diatomic molecules

    Science.gov (United States)

    Kobus, Jacek

    2013-03-01

    The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (αzz, βzzz, γzzzz, Az,zz, Bzz,zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic. Catalogue identifier: ADEB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEB_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 171196 No. of bytes in distributed program, including test data, etc.: 9481802 Distribution format: tar.gz Programming language: Fortran 77, C. Computer: any 32- or 64-bit platform. Operating system: Unix/Linux. RAM: Case dependent, from few MB to many GB Classification: 16.1. Catalogue identifier of previous version: ADEB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 98(1996)346 Does the new version supersede the previous version?: Yes Nature of problem: The program finds virtually exact solutions of the Hartree-Fock and density functional theory type equations for atoms, diatomic molecules and their ions

  19. Study on formalism of Griffin-Wheeler-Hartree-Fock equations and a propose for its variational discretization

    International Nuclear Information System (INIS)

    Barbosa, Rugles Cesar

    2002-01-01

    The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N → ∞ (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and ions in

  20. On the problem of representability and the Bogolyubov-Hartree-Fock theory

    Energy Technology Data Exchange (ETDEWEB)

    Knoerr, Hans Konrad

    2013-11-22

    The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is

  1. On the problem of representability and the Bogolyubov-Hartree-Fock theory

    International Nuclear Information System (INIS)

    Knoerr, Hans Konrad

    2013-01-01

    The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is

  2. A comparison between the adiabatic time dependent Hartree-Fock and the generator coordinate methods for the description of nuclear collective motion

    International Nuclear Information System (INIS)

    Villars, F.

    1975-01-01

    The objective of the work is to draw attention to the essential equivalence of the two apparently quite distinct ways of describing nuclear collective dyanmics, the adiabatic time-dependent Hartree-Fock method (ADTHF) on the one hand, and the Generator Coordinate (GC) method on the other hand. To demonstrate this relation, an analysis of the simplest case, in which collective motion is described by a single collective para- meter q(t) is presented. In the ATDHF approach, two self-consistency conditions are obtained; the resultant expressions for the collective potential and kinetic energies represent a special case of the more general results of Baranger and Veneroni. In the G.C. approach to the same system (with the same collective parameter q), the narrow overlap approximation must be made, as the counterpart of the adiabatic approximation in the TDHF method. In its conventional form, the G.C. method leads to a different expression for the collective kinetic energy. It is shown however, that a simple generalization of the G.C.-wave function leads to corrections determined by a variational principle. In leading order, the corrected expression for the collective kinetic energy is identical with the TDHF result In both cases, the collective inertia is determined by a self-consistent cranking formula

  3. Tilted cranking classification of multibandspectra

    Energy Technology Data Exchange (ETDEWEB)

    Frauendorf, S [IHK F2-Rossendorf, Dresden (Germany); [Lawrence Berkeley Lab., CA (United States); May, F R [Niels Bohr Inst., Copenhagen (Denmark); [Lund Univ. (Sweden). Dept. of Mathematical Physics

    1992-08-01

    The tilted cranking theory of multi-band spectra of deformed nuclei is discussed. The existence of TDHF (time-dependent Hartree Fock) solutions rotating uniformly about a non-principal axis of the deformed axial potential is demonstrated. The solutions represent {Delta}I=1 bands. Self-consistency and symmetry are discussed. The transfer of experimental spectra to the rotating field of reference is introduced. Excitation spectra at high spin are calculated, and found to agree well with recent data on {sup 163}Er and {sup 174}Hf. 7 refs., 5 figs.

  4. Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

    Science.gov (United States)

    Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

    2014-08-01

    Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver

  5. Microscopic optical model potential based on Brueckner-Hartree-Fock theory

    International Nuclear Information System (INIS)

    Li Lulu; Zhao Enguang; Zhou Shangui; Li Zenghua; Zuo Wei; Bonaccorso, Angela; Lonbardo, Umberto

    2010-01-01

    The optical model is one of the most important models in the study of nuclear reactions. In the optical model, the elastic channel is considered to be dominant and the contributions of all other absorption channels are described by introducing an imaginary potential, Koning and Delaroche obtained empirically the so-called KDR optical potentials based on a best-fitting of massive experimental data on nucleon-nucleus scattering reactions. The volume part is found to be dominant in the real component of the OMP at low energies. Using the Bruckner-Hartree-Fock theory with Bonn B potential plus self consistent three body force, the nucleon-nucleus optical potential is studied in this thesis. In the Bruckner theory, the on-shell self energy, is corresponding to the depth of the volume part of the optical model potential (OMP) for nucleon-nucleus scattering. Using Bruckner-Hartree-Fock theory, the nucleon on-shell self energy is calculated based on Hughenoltz-Van Hove (HVH) theorem. The microscopic optical potentials thus obtained agree well with the volume part of the KDR potentials. Furthermore, the isospin splitting in the volume part of the OMP is also reproduced satisfactorily. The isospin effect in the volume part of the OMP is directly related to the isospin splitting of the effective mass of the nucleon. According to our results, the isospin splitting of neutron to proton effective mass is such that the neutron effective mass increases with isospin, whereas the proton effective mass decreases. The isovector potential U n (E) - U p (E) vanishes at energy E ≈ 200 MeV and then changes sign indicating a possible inversion in the effective mass isospin spitting. We also calculated from the Bruckner theory the imaginary part of the OMP, and the microscopic calculations predict that the isospin splitting exists also in the imaginary OMP whereas the empirical KDR potentials do not show this feature. The shape of the real component of the nucleon-nucleus OMP is

  6. Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2016-04-21

    An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

  7. Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force

    Energy Technology Data Exchange (ETDEWEB)

    Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences

    1997-03-01

    We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)

  8. The Hartree-Fock approximation for s-d shell even-even nuclei with N different of Z

    International Nuclear Information System (INIS)

    Oliveira, P.C. de.

    1981-02-01

    Using the Hartree-Fock approximation method for 22 Ne, 26 Mg and 30 Si nuclei with different kinds of two-body interactions, the electric quadrupole moments and projected energy levels, of angular momentum J=0,2,4,6..., are determined. The Peierls-Yoccoz projection m ethod is used to determine the wave function with well-defined angular momentum. A comparison is made, with the experimental results and the ones obtained by other authors. (Author) [pt

  9. Time-dependent Hartree-Fock calculation of the escape width of the giant monopole resonance in 16O

    International Nuclear Information System (INIS)

    Pacheco, J.M.; Maglione, E.; Broglia, R.A.

    1988-01-01

    The damping of the giant monopole resonance in 16 O is calculated within the framework of the time-dependent Hartree-Fock approximation. The strength function contains two peaks, centered at around 25 and 33 MeV, with escape widths of ∼11 and ∼2 MeV, associated with the 1p(0p) -1 and 1s(0s) -1 configurations, respectively

  10. Energy Levels and B(E2) transition rates in the Hartree-Fock approximation with the Skyrme force

    International Nuclear Information System (INIS)

    Oliveira, D.R. de; Mizrahi, S.S.

    1976-11-01

    The Hartree-Fock approximation with the Skyrme force is applied to the A = 4n type of nuclei in the s-d shell. Energy levels and electric quadrupole transition probabilities within the ground states band are calculated from the projected states of good angular momentum. Strong approximations are made but the results concerning the spectra are better than those obtained with more sophisticated density independent two-body interactions. The transition rates are less sensitive to the interaction, as previously verified

  11. Time-dependent Hartree--Fock method: description of heavy-ion collisions and allowance for correlations

    International Nuclear Information System (INIS)

    Maedler, P.

    1984-01-01

    The review describes the application of the time-dependent Hartree--Fock method to the description of heavy-ion interactions at energies of order 10 MeV/nucleon. The fundamentals of the method are presented and qualitative properties of its results are discussed. Realistic calculations of fusion reactions, deep inelastic collisions, and particle emission are presented and compared with the corresponding experimental data. Various approaches that generalize the method by taking into account correlations are considered

  12. Projection after variation in the finite-temperature Hartree-Fock-Bogoliubov approximation

    Science.gov (United States)

    Fanto, P.

    2017-11-01

    The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, I extend the Pfaffian formula for the many-body traces of HFB density operators introduced by Robledo [L. M. Robledo, Phys. Rev. C. 79, 021302(R) (2009), 10.1103/PhysRevC.79.021302] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. The method is validated through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.

  13. Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach

    International Nuclear Information System (INIS)

    Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K

    2016-01-01

    We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1].The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter.The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature.In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter. (paper)

  14. Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions

    Science.gov (United States)

    Werth, A.; Kopietz, P.; Tsyplyatyev, O.

    2018-05-01

    We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.

  15. Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model

    International Nuclear Information System (INIS)

    Erler, Jochen

    2011-01-01

    Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for α, β-decay and spontaneous fission in a very wide range with proton numbers 86 ≤ Z ≤ 120 and neutron numbers up to N ∼ 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate β-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute β-transition matrix elements and so to provide an estimation of half-lives. (orig.)

  16. Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach

    Science.gov (United States)

    Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

    2016-01-01

    We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1]. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature. In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter.

  17. Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites

    International Nuclear Information System (INIS)

    Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.

    1994-01-01

    This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs

  18. Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

    Science.gov (United States)

    Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

    2015-01-01

    The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

  19. Properties of nuclear and neutron matter in a relativistic Hartree-Fock theory

    International Nuclear Information System (INIS)

    Horowitz, C.J.; Serot, B.D.

    1983-01-01

    Relativistic-Hartree-Fock (HF) equations are derived for an infinite system of mesons and baryons in the framework of a renormalizable relativistic quantum field theory. The derivation is based on a diagrammatic approach and Dyson's equation for the baryon propagator. The result is a set of coupled, nonlinear integral equations for the baryon self-energy with a self-consistency condition on the single-particle spectrum. The HF equations are solved for nuclear and neutron matter in the Walecka model, which contains neutral scalar and vector mesons. After renormalizing model parameters to reproduce nuclear matter saturation properties, HF results at low to moderate densities are similar to those in the mean-field (Hartree) approximation. Self-consistent exchange corrections to the Hartree equation of state become negligible at high densities. Rho- and pi-meson exchanges are incorporated using a renormalizable gauge-theory model. A chiral transformation of the lagrangian is used to replace the pseudoscalar πN coupling with a pseudovector coupling, for which one-pion exchange is a reasonable first approximation. This transformation maintains the model's renormalizability so that corrections may be evaluated. Pion exchange has a small effect on the HF results of the Walecka model and brings HF results in closer in closer agreement with the mean-field theory. The diagrammatic techniques used here retain the mesonic degrees of freedom and are simple enough to be extended to more refined self-consistent approximations. (orig.)

  20. Oscillator strength of partially ionized high-Z atom on Hartree-Fock Slater model

    International Nuclear Information System (INIS)

    Nakamura, S.; Nishikawa, T.; Takabe, H.; Mima, K.

    1991-01-01

    The Hartree-Fock Slater (HFS) model has been solved for the partially ionized gold ions generated when an intense laser light is irradiated on a gold foil target. The resultant energy levels are compared with those obtained by a simple screened hydrogenic model with l-splitting effect (SHML). It is shown that the energy levels are poorly model by SHML as the ionization level becomes higher. The resultant wave functions are used to evaluate oscillator strength of important line radiations and compared with those obtained by a simple model using hydrogenic wave functions. Its demonstrated that oscillator strength of the 4p-4d and 4d-4f lines are well modeled by the simple method, while the 4-5 transitions such as 4f-5g, 4d-5f, 4p-5d, and 4f-5p forming the so-called N-band emission are poorly modeled and HFS results less strong line emissions. (author)

  1. Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.

    2003-01-01

    We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations

  2. Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems

    2003-12-01

    We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.

  3. Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)

    2015-01-14

    The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.

  4. Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

    Energy Technology Data Exchange (ETDEWEB)

    Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

    2015-06-07

    The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.

  5. Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model

    Energy Technology Data Exchange (ETDEWEB)

    Erler, Jochen

    2011-01-31

    Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)

  6. Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation

    Science.gov (United States)

    Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.

    2017-07-01

    In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.

  7. Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

    Science.gov (United States)

    Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

    2018-05-23

    Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.

  8. On minimal energy Hartree-Fock states for the 2DEG at fractional fillings

    International Nuclear Information System (INIS)

    Cabo Montes Oca, A. de.

    1995-08-01

    Approximate minimal energy solutions of the previously discussed general class of Hartree-Fock (HF) states of the 2DEG at 1/3 and 2/3 filling factors are determined. Their selfenergy spectrum is evaluated. Wannier states associated to the filled Bloch states are introduced in a lattice having three flux quanta per cell. They allow to rewrite approximately the ν = 1/3 HF Hamiltonian as sum of three independent tight-binding model Hamiltonians, one describing the dynamics in the band of occupied states and the other ones in the tow bands of excited states. The magnitude of the hopping integral indicates the enhanced role which should have the correlation energy in the present situation with respect to the case of the Yoshioka and Lee second order energy calculation for the lowest energy HF state. Finally, the discussion also suggests the Wannier function, which spreads an electron into a three quanta area, as a physical model for the composite fermion mean field one particle state. (author). 11 refs, 5 figs

  9. Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV

    Science.gov (United States)

    Singh, Narendra; Aggarwal, Sunny

    2018-03-01

    We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.

  10. Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme

    International Nuclear Information System (INIS)

    Theophilou, Iris; Tassi, M.; Thanos, S.

    2014-01-01

    Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer excitations is a topic that nowadays attracts a lot of scientific attention. In this paper we extend an approach recently introduced for the description of single and double excitations [M. Tassi, I. Theophilou, and S. Thanos, Int. J. Quantum Chem. 113, 690 (2013); M. Tassi, I. Theophilou, and S. Thanos, J. Chem. Phys. 138, 124107 (2013)] to allow for the description of intermolecular charge-transfer excitations. We describe an excitation where an electron is transferred from a donor system to an acceptor one, keeping the excited state orthogonal to the ground state and avoiding variational collapse. These conditions are achieved by decomposing the space spanned by the Hartree-Fock (HF) ground state orbitals into four subspaces: The subspace spanned by the occupied orbitals that are localized in the region of the donor molecule, the corresponding for the acceptor ones and two more subspaces containing the virtual orbitals that are localized in the neighborhood of the donor and the acceptor, respectively. Next, we create a Slater determinant with a hole in the subspace of occupied orbitals of the donor and a particle in the virtual subspace of the acceptor. Subsequently we optimize both the hole and the particle by minimizing the HF energy functional in the corresponding subspaces. Finally, we test our approach by calculating the lowest charge-transfer excitation energies for a set of tetracyanoethylene-hydrocarbon complexes that have been used earlier as a test set for such kind of excitations

  11. Study of superdeformation at zero spin with Skyrme-Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Takahara, S; Tajima, N; Onishi, N [Tokyo Univ. (Japan)

    1998-03-01

    Superdeformed (SD) bands have been studied extensively both experimentally and theoretically in the last decade. Since the first observation in {sup 152}Dy in 1986, SD bands have been found in four mass regions, i.e., A {approx} 80, 130, 150 and 190. While these SD bands have been observed only at high spins so far, they may also be present at zero spin like fission isomers in actinide nuclei: The familiar generic argument on the strong shell effect at axis ratio 2:1 does not assume rotations. If non-fissile SD isomers exist at zero spin, they may be utilized to develop new experimental methods to study exotic states, in a similar manner as short-lived high-spin isomers are planned to be utilized as projectiles of fusion reactions in order to populate very high-spin near-yrast states. They will also be useful to test theoretical models whether the models can describe correctly the large deformations of rare-earth nuclei without further complications due to rotations. In this report, we employ the Skyrme-Hartree-Fock method to study the SD states at zero spin. First, we compare various Skyrme force parameter sets to test whether they can reproduce the extrapolated excitation energy of the SD band head of {sup 194}Hg. Second, we systematically search large-deformation solutions with the SkM{sup *} force. The feature of our calculations is that the single-particle wavefunctions are expressed in a three-dimensional-Cartesian-mesh representation. This representation enables one to obtain solutions of various shapes (including SD) without preparing a basis specific to each shape. Solving the mean-field equations in this representation requires, however, a large amount of computation which can be accomplished only with present supercomputers. (author)

  12. Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Grimme, Stefan

    2014-01-01

    We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

  13. Collective gyromagnetic ratio and moment of inertia from density-dependent Hartree-Fock calculations

    International Nuclear Information System (INIS)

    Sprung, D.W.L.; Lie, S.G.; Vallieres, M.; Quentin, P.

    1979-01-01

    The collective gyromagnetic ratio and moment of inertia of deformed even-even axially symmetric nuclei are calculated in the cranking approximation using wave functions obtained with the Skyrme force S-III. Good agreement is found for gsub(R), while the moment of inertia is about 20% too small. The cranking formula leads to better agreement than the projection method. (Auth.)

  14. Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

    International Nuclear Information System (INIS)

    Ayikoglu, A.

    2008-01-01

    The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

  15. Physically asymptotic Hartree-Fock stationary-phase approximant to the many-body S-matrix

    International Nuclear Information System (INIS)

    Griffin, J.J.; Dworzecka, M.

    1982-01-01

    The Asymptotic Hartree-Fock Approximant replaces the physically non-asymptotic (and dynamically nontrivial) external translation of the FISP result with the asymptotic and dynamically trivial translational evolution of Dirac-TDHF by adding an explicit restriction upon the acceptable channel states. It is therefore preferable under the principle of commensurability, which judges the expected output of physical descriptions in terms of the physical assumptions they incorporate. Further insight into the relationship between the TDSHF and FISP methods will reward careful comparison of the respective expressions, in specific cases

  16. Application of an effective gauge-invariant model to nuclear matter in the relativistic Hartree-Fock approximation

    Energy Technology Data Exchange (ETDEWEB)

    Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)

    2001-02-01

    An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)

  17. Relativistic hadrodynamics with field-strength dependent coupling of the scalar fields in Hartree and Hartree-Fock approximation

    International Nuclear Information System (INIS)

    Lindner, J.

    1992-09-01

    In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)

  18. Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-01-14

    Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.

  19. Influence of the Dirac-Hartree-Fock starting potential on the parity-nonconserving electric-dipole-transition amplitudes in cesium and thallium

    Science.gov (United States)

    Perger, W. F.; Das, B. P.

    1987-01-01

    The parity-nonconserving electric-dipole-transition amplitudes for the 6s1/2-7s1/2 transition in cesium and the 6p1/2-7p1/2 transition in thallium have been calculated by the Dirac-Hartree-Fock method. The effects of using different Dirac-Hartree-Fock atomic core potentials are examined and the transition amplitudes for both the length and velocity gauges are given. It is found that the parity-nonconserving transition amplitudes exhibit a greater dependence on the starting potential for thallium than for cesium.

  20. Dynamic and static correlation functions in the inhomogeneous Hartree-Fock-state approach with random-phase-approximation fluctuations

    International Nuclear Information System (INIS)

    Lorenzana, J.; Grynberg, M.D.; Yu, L.; Yonemitsu, K.; Bishop, A.R.

    1992-11-01

    The ground state energy, and static and dynamic correlation functions are investigated in the inhomogeneous Hartree-Fock (HF) plus random phase approximation (RPA) approach applied to a one-dimensional spinless fermion model showing self-trapped doping states at the mean field level. Results are compared with homogeneous HF and exact diagonalization. RPA fluctuations added to the generally inhomogeneous HF ground state allows the computation of dynamical correlation functions that compare well with exact diagonalization results. The RPA correction to the ground state energy agrees well with the exact results at strong and weak coupling limits. We also compare it with a related quasi-boson approach. The instability towards self-trapped behaviour is signaled by a RPA mode with frequency approaching zero. (author). 21 refs, 10 figs

  1. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

    International Nuclear Information System (INIS)

    West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; Ruedenberg, Klaus

    2013-01-01

    Through a basis-set-independent web of localizing orbital-transformations, the electronic wave function of a molecule is expressed in terms of a set of orbitals that reveal the atomic structure and the bonding pattern of a molecule. The analysis is based on resolving the valence orbital space in terms of an internal space, which has minimal basis set dimensions, and an external space. In the internal space, oriented quasi-atomic orbitals and split-localized molecular orbitals are determined by new, fast localization methods. The density matrix between the oriented quasi-atomic orbitals as well as the locations of the split-localized orbitals exhibit atomic populations and inter-atomic bonding patterns. A correlation-adapted quasi-atomic basis is determined in the external orbital space. The general formulations are specified in detail for Hartree-Fock wave functions. Applications to specific molecules exemplify the general scheme

  2. Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

    Science.gov (United States)

    Sert, Y.; Ucun, F.

    2013-08-01

    In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

  3. Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

    Energy Technology Data Exchange (ETDEWEB)

    Garza, Alejandro J.; Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2014-06-28

    Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.

  4. Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

    International Nuclear Information System (INIS)

    Smeyers, Y.G.; Delgado-Barrio, G.

    1976-01-01

    The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

  5. Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

    Energy Technology Data Exchange (ETDEWEB)

    Lata, K. Ramani [State University of New York at Albany, Department of Physics (United States); Sahoo, N. [University of Texas M.D. Anderson Cancer Center, Department of Radiation Physics (United States); Dubey, Archana [University of Central Florida, Department of Physics (United States); Scheicher, R. H. [Uppsala University, Condensed Matter Theory Group, Department of Physics and Materials Science (Sweden); Badu, S. R.; Pink, R. H.; Mahato, Dip N. [State University of New York at Albany, Department of Physics (United States); Schulte, A. F.; Saha, H. P. [University of Central Florida, Department of Physics (United States); Maharjan, N. B. [State University of New York at Albany, Department of Physics (United States); Chow, Lee [University of Central Florida, Department of Physics (United States); Das, T. P., E-mail: tpd56@albany.edu [State University of New York at Albany, Department of Physics (United States)

    2008-01-15

    The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the {sup 57m}Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Moessbauer spectroscopy measurements. The {sup 57m}Fe nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Moessbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the {sup 57m}Fe nucleus, is suggested to allow quantitative comparison with our results in the future.

  6. Toward a muon-specific electronic structure theory: effective electronic Hartree-Fock equations for muonic molecules.

    Science.gov (United States)

    Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

    2018-02-07

    An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.

  7. Charge- and parity-projected Hartree-Fock method for the strong tensor correlation and its application to the alpha particle

    International Nuclear Information System (INIS)

    Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi

    2004-01-01

    We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which is solved self-consistently. We apply the Hartree-Fock-like equation to the alpha particle and find that by breaking the parity and charge symmetries, the correlation induced by the tensor force is obtained in the projected mean-field framework. We emphasize that the projection before the variation is important to pick up the tensor correlation in the present framework

  8. Density-dependent Hartree-Fock response functions in quasi-elastic electron scattering on 12C and related sum rules

    International Nuclear Information System (INIS)

    Kohno, M.

    1983-01-01

    We report fully consistent calculations of the longitudinal and transverse response functions of the inclusive quasi-elastic electron scattering on 12 C in the Hartree-Fock approximation. The distorted wave for the outgoing nucleon is constructed from the same non-local Hartree-Fock field as in the ground-state description. Thus the orthogonality and Pauli principle requirements are naturally satisfied. The theoretical prediction, based on the standard density-dependent effective interaction (GO force), shows a good correspondence to the experimental data. Since the calculated response functions automatically satisfy the relevant sum rule, this work illuminates the well-known puzzle concerning the longitudinal part, which remains to be solved. We study the energy-weighted sum rules and discuss effects beyond the mean-field approximation. Meson-exchange-current contributions to the transverse response function are also estimated and found to be small due to cancellations among them. (orig.)

  9. Analytic formulae for the Hartree-Fock order parameter at arbitrary p/q filling factors for the 2DEG in a magnetic field

    International Nuclear Information System (INIS)

    Cabo Monte Oca, A. de.

    1994-07-01

    Analytic expressions for order parameters are given for the previously introduced general class of Hartree Fock states at arbitrary filling factors ν=p/q for odd q values. The order parameters are expressed as sums of magnetic translations eigenvalues over the filled single electron states. Simple summation formulae for the band spectra in terms of the same eigenvalues are also presented. The energy per particle at ν=1/3 is calculated for various states differing in the way of filling of the 1/3 of the orbitals. The calculated energies are not competing with the usual CDW results. However the high degree of electron overlapping allows for the next corrections to modify this situation. The discussion suggests these Hartree-Fock Slater determinants as interesting alternatives for the Tao-Thouless parent states which may correct their anomalous symmetry and correlation functions properties. (author). 28 refs

  10. Uniform in N global well-posedness of the time-dependent Hartree-Fock-Bogoliubov equations in R^{1+1}

    Science.gov (United States)

    Chong, Jacky Jia Wei

    2018-04-01

    We prove the global well-posedness of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) equations in R^{1+1} with two-body interaction potential of the form N^{-1}v_N(x) = N^{β -1} v(N^β x) where v≥0 is a sufficiently regular radial function, i.e., v \\in L^1(R)\\cap C^∞ (R) . In particular, using methods of dispersive PDEs similar to the ones used in Grillakis and Machedon (Commun Partial Differ Equ 42:24-67, 2017), we are able to show for any scaling parameter β >0 the TDHFB equations are globally well-posed in some Strichartz-type spaces independent of N, cf. (Bach et al. in The time-dependent Hartree-Fock-Bogoliubov equations for Bosons, 2016. arXiv:1602.05171).

  11. The role of the form factor and short-range correlation in the relativistic Hartree-Fock model for nuclear matter

    International Nuclear Information System (INIS)

    Hu, J.; Toki, H.; Wen, W.; Shen, H.

    2010-01-01

    The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size (Λ∝1.0 -2.0 GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ-meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ-meson energies in the relativistic Hartree-Fock approximation for nuclear matter. (orig.)

  12. The role of the form factor and short-range correlation in the relativistic Hartree-Fock model for nuclear matter

    Science.gov (United States)

    Hu, J.; Toki, H.; Wen, W.; Shen, H.

    2010-03-01

    The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size ( Λ ˜ 1.0 -2.0GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ -meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ -meson energies in the relativistic Hartree-Fock approximation for nuclear matter.

  13. Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

    Science.gov (United States)

    Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

    2009-11-01

    The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

  14. Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange

    KAUST Repository

    Wang, Hao

    2014-07-01

    The metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.

  15. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)

    2015-12-31

    We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  16. Conformational and vibrational analysis of 5-hydroxy 2-nitrobenzaldehyde by AB initio hartree-fock, density functional theory calculations

    International Nuclear Information System (INIS)

    Cinakli, S.; Sert, Y.; Boeyuekata, M.; Ucun, F.

    2010-01-01

    The vibrational spectra of benzaldehyde and its derivatives have been studied earlier. The substitution of a functional group changes the spectra markedly. Recent spectroscopic studies of the benzaldehyde and their derivatives have been motivated because the vibrational spectra are very useful for understanding of specific biological process and in the analysis of relatively complex systems. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, the total energy calculations, relative energies, the mean vibrational deviations of the two planar O-cis and O-trans roomers of 5-Hydroxy 2-nitrobenzaldehydes have been calculated using ab initio Hartree Fock (HF) and Density Functional Theory (B3LYP) with 6-311++G(d,p) basis set. All computations have been performed on personal computer using the Gaussian 03 program package. The calculations were adapted to Cs symmetries of all the molecules. The O-trans rotomers with lower energy of all the molecules have been found as preferential rotomers in the ground state.

  17. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    International Nuclear Information System (INIS)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-01-01

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects

  18. Spiral magnetism in the single-band Hubbard model: the Hartree-Fock and slave-boson approaches.

    Science.gov (United States)

    Igoshev, P A; Timirgazin, M A; Gilmutdinov, V F; Arzhnikov, A K; Irkhin, V Yu

    2015-11-11

    The ground-state magnetic phase diagram is investigated within the single-band Hubbard model for square and different cubic lattices. The results of employing the generalized non-correlated mean-field (Hartree-Fock) approximation and generalized slave-boson approach by Kotliar and Ruckenstein with correlation effects included are compared. We take into account commensurate ferromagnetic, antiferromagnetic, and incommensurate (spiral) magnetic phases, as well as phase separation into magnetic phases of different types, which was often lacking in previous investigations. It is found that the spiral states and especially ferromagnetism are generally strongly suppressed up to non-realistically large Hubbard U by the correlation effects if nesting is absent and van Hove singularities are well away from the paramagnetic phase Fermi level. The magnetic phase separation plays an important role in the formation of magnetic states, the corresponding phase regions being especially wide in the vicinity of half-filling. The details of non-collinear and collinear magnetic ordering for different cubic lattices are discussed.

  19. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    Energy Technology Data Exchange (ETDEWEB)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

    2015-06-07

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  20. Genealogical electronic coupling procedure incorporating the Hartree--Fock interacting space and suitable for degenerate point groups. Application to excited states of BH3

    International Nuclear Information System (INIS)

    Swope, W.C.; Schaefer, H.F. III; Yarkony, D.R.

    1980-01-01

    The use of Clebsch--Gordan-type coupling coefficients for finite point groups is applied to the problem of constructing symmetrized N-electron wave functions (configurations) for use by the Hartree--Fock SCF and CI methods of determining electronic wave functions for molecular systems. The configurations are eigenfunctions of electronic spin operators, and transform according to a particular irreducible representation of the relevant group of spatial operations which leave the Born--Oppenheimer Hamiltonian invariant. The method proposed for constructing the configurations involves a genealogical coupling procedure. It is particularly useful for studies of molecules which belong to a group which has multiply degenerate irreducible representations. The advantage of the method is that it results in configurations which are real linear combinations of determinants of real symmetry orbitals. This procedure for constructing configurations also allows for the identification of configurations which have no matrix element of the Hamiltonian with a reference configuration. It is therefore possible to construct a Hartree--Fock interacting space of configurations which can speed the convergence of a CI wave function. The coupling method is applied to a study of the ground and two excited electronic states of BH 3 in its D/sub 3h/ geometry. The theoretical approach involved Hartree--Fock SCF calculations followed by single and double substitution CI calculations, both of which employed double-zeta plus polarization quality basis sets

  1. Axially deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator basis (III) HFBTHO (v3.00): A new version of the program

    Science.gov (United States)

    Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.

    2017-11-01

    We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle-hole and particle-particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1 Licensing provisions: GPL v3 Programming language: FORTRAN-95 Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013). Does the new version supersede the previous one: Yes Summary of revisions: 1. the Gogny force in both particle-hole and particle-particle channels was implemented; 2. the nuclear collective inertia at the perturbative cranking approximation was implemented; 3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments; 4. the regularization method of zero-range pairing forces was implemented; 5. the localization functions of the HFB solution were implemented; 6. a MPI interface for large-scale mass table calculations was implemented. Nature of problem:HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton

  2. Angular momentum fuctuation energy in the cranking model

    International Nuclear Information System (INIS)

    Goodman, A.L.

    1979-01-01

    Angular momentum is approximately projected from Hartree-Fock-Bogoliubov cranked (HFBC) wave functions. At each J the projected energy is Esub(proj)approximately Esub(HFBC). The spin-dependent fluctuation ΔJ includes contributions from Jsub(y) and Jsub(z) as well as Jsub(x). There are no correlations in the three angular momentum components. Projected energies are calculated for 168 170 Yb and 174 Hf. When compared to experimental energies, the projected spectra are less compressed than the HFBC spectra. At low spins the projected and experimental energies are in good agreement. (Aut.)

  3. Approximate angular momentum projection from cranked intrinsic states

    International Nuclear Information System (INIS)

    Goodman, A.L.

    1979-01-01

    High-spin spectra are determined by approximately projecting states of good angular momentum from cranked Hartree-Fock-Bogoliubov (CHFB) wave functions. For each J the projected energy is E/sub PROJ/ approx. = E/sub CHFB/ - (ΔJ) 2 /2 J/sub CHFB/, where the moment of inertia J and the fluctuation ΔJ are spin dependent. For /sup 168,170/Yb and 174 Hf the projected J is less than the CHFB value for all J. Consequently approximate projection increases all yrast excitation energies for these nuclei

  4. Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

    International Nuclear Information System (INIS)

    Delta, E.; Ucun, F.; Saglam, A.

    2010-01-01

    The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

  5. Molecular Structure And Vibrational Frequencies of 2,3,4 Nitro anilines By Hartree-Fock And Density Functional Theory Calculations

    International Nuclear Information System (INIS)

    Sert, Y.

    2008-01-01

    The optimised molecular structure, vibrational frequencies and corresponding vibrational assignments of 2-, 3- and 4- nitro anilines have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were adapted to the C S symmetries of all the molecules. The calculated vibrational frequencies and geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the experimental and theoretical results showed that the HF method is superior to the B3LYP method for both the vibrational frequencies and geometric parameters

  6. Classic Multi-Configuration-Dirac-Fock and Hartree-Fock-Relativistic methods integrated into a program package for the RAL-IBM mainframe with automatic comparative output

    International Nuclear Information System (INIS)

    Cowan, R.D.; Grant, I.P.; Fawcett, B.C.; Rose, S.J.

    1985-11-01

    A Multi-Configuration-Dirac-Fock (MCDF) computer program is adapted to interface with the Hartree-Fock-Relativistic (HFR) program for the RAL IBM mainframe computer. The two codes are integrated into a package which includes the Zeeman Laboratory Slater parameter optimisation routines as well as new RAL routines to further process the HFR and MCDF output. A description of the adaptions to MCDF and new output extensions is included in this report, and details are given regarding HFR FORTRAN subroutines, and lists of Job Control Language (JCL) files for the complete package. (author)

  7. Nucleon and isobar properties in a relativistic Hartree-Fock calculation with vector Richardson potential and various radial forms for scalar mass terms

    International Nuclear Information System (INIS)

    Dey, J.; Dey, M.; Mukhopadhyay, G.; Samanta, B.C.

    1989-01-01

    Mean field models of the nucleon and the delta are established with the two-quark vector Richardson potential along with various prescriptions for a running quark mass. This is taken to be a one-particle operator in the Dirac-Hartree Fock formalism. An effective density dependent one body potential U(ρ) for quarks at a given density ρ inside the nucleon is derived. It shows an interesting structure. Asymptotic freedom and confinement properties are built-in at high and low densities in U (ρ) and the model dependence is restricted to the intermediate desnsities. (author) [pt

  8. Symbolic computation of the Hartree-Fock energy from a chiral EFT three-nucleon interaction at N2LO

    International Nuclear Information System (INIS)

    Gebremariam, B.; Bogner, S.K.; Duguet, T.

    2010-01-01

    We present the first of a two-part Mathematica notebook collection that implements a symbolic approach for the application of the density matrix expansion (DME) to the Hartree-Fock (HF) energy from a chiral effective field theory (EFT) three-nucleon interaction at N 2 LO. The final output from the notebooks is a Skyrme-like energy density functional that provides a quasi-local approximation to the non-local HF energy. In this paper, we discuss the derivation of the HF energy and its simplification in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. Furthermore, a set of steps is described and illustrated on how to extend the approach to other three-nucleon interactions. Program summary: Program title: SymbHFNNN; Catalogue identifier: AEGC v 1 0 ; Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEGC_v1_0.html; Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland; Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html; No. of lines in distributed program, including test data, etc.: 96 666; No. of bytes in distributed program, including test data, etc.: 378 083; Distribution format: tar.gz; Programming language: Mathematica 7.1; Computer: Any computer running Mathematica 6.0 and later versions; Operating system: Windows Xp, Linux/Unix; RAM: 256 Mb; Classification: 5, 17.16, 17.22; Nature of problem: The calculation of the HF energy from the chiral EFT three-nucleon interaction at N 2 LO involves tremendous spin-isospin algebra. The problem is compounded by the need to eventually obtain a quasi-local approximation to the HF energy, which requires the HF energy to be expressed in terms of scalar/vector-isoscalar/isovector parts of the one-body density matrix. The Mathematica notebooks discussed in this paper solve the latter issue. Solution method: The HF energy from the chiral EFT three-nucleon interaction at N 2 LO is cast into a form suitable for an automatic

  9. Microscopic descriptions of the superdeformed bands in the region A 190: Bohr and Routhian Hamiltonians in the Hartree-Fock-Bogolyubov approximation

    International Nuclear Information System (INIS)

    Libert, J.; Girod, M.; Delaroche, J-P.; Berger, J-F.; Romain, P.; Peru, S.

    1997-01-01

    The superdeformed bands of the nuclei in the region A = 190 were described by two microscopic approaches using Gogny D1 finite range interaction. The first one consists in building a Bohr Hamiltonian in the framework of Gauss overlap approximation (GOA) of the generator-coordinate method, starting from Hartree-Fock-Bogolyubov solutions under quadrupole constraints. This collective Hamiltonian microscopically determined for five quadrupolar variables is then diagonalized by a projection method on a collective based adapted to the large variety of the deformations to be considered. A special attention was given to the precise definition of the under-barrier collective wavefunctions (for which an original method of solving the collective Schroedinger equation was developed) in order to described correctly the lifetime of the shape isomeric states. The other approach, that of Routhian is based also on the Hartree-Fock-Bogolyubov approximation. The calculations are carried out with and without restoring the broken symmetry associated to the particle numbers (as given by Lipkin-Nogami). The results (excitation energies, moments of inertia, etc...) of the two calculation methods are compared with most recent experimental data. The existence of the superdeformed bands corresponding to vibrational excitations similar to those appearing in β and γ bands is proposed

  10. A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

    Science.gov (United States)

    Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

    2011-06-28

    The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

  11. Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

    KAUST Repository

    Bučinský, Lukáš

    2015-05-11

    "Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found

  12. Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.. (VII) HFODD (v2.49t): A new version of the program

    Science.gov (United States)

    Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.

    2012-01-01

    -consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle- n-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, Local Density Approximation in the particle-particle channel, which is equivalent to using a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. Solution method: The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: [J. Dobaczewski, J. Dudek, Comput. Phys. Commun. 102 (1997) 166]. Reasons for new version: Version 2.49s of HFODD provides a number of new options such as the isospin mixing and projection of the Skyrme functional, the finite-temperature HF and HFB formalism and optimized methods to perform multi-constrained calculations. It is also the first version of HFODD to contain threading and parallel capabilities. Summary of revisions: Isospin mixing and projection of the HF states has been implemented. The finite-temperature formalism for the HFB equations has been implemented. The Lipkin translational energy correction method has been implemented. Calculation of the shell correction has been implemented. The two-basis method for the solution to the HFB equations has been implemented. The Augmented Lagrangian Method (ALM) for calculations with multiple constraints has been implemented. The linear constraint method based on the cranking approximation of the RPA matrix has been implemented. An

  13. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

    Science.gov (United States)

    Vikramaditya, Talapunur; Lin, Shiang-Tai

    2017-06-05

    Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.

    Science.gov (United States)

    Huntington, Lee M J; Krupička, Martin; Neese, Frank; Izsák, Róbert

    2017-11-07

    The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

  15. Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

    Science.gov (United States)

    Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

    2007-06-01

    The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

  16. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems

    Science.gov (United States)

    Huntington, Lee M. J.; Krupička, Martin; Neese, Frank; Izsák, Róbert

    2017-11-01

    The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

  17. A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

    Science.gov (United States)

    Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

    2015-10-01

    One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Hartree-Fock study of the Anderson metal-insulator transition in the presence of Coulomb interaction: Two types of mobility edges and their multifractal scaling exponents

    Science.gov (United States)

    Lee, Hyun-Jung; Kim, Ki-Seok

    2018-04-01

    We investigate the role of Coulomb interaction in the multifractality of Anderson metal-insulator transition, where the Coulomb interaction is treated within the Hartree-Fock approximation, but disorder effects are taken into account exactly. An innovative technical aspect in our simulation is to utilize the Ewald-sum technique, which allows us to introduce the long-range nature of the Coulomb interaction into Hartree-Fock self-consistent equations of order parameters more accurately. This numerical simulation reproduces the Altshuler-Aronov correction in a metallic state and the Efros-Shklovskii pseudogap in an insulating phase, where the density of states ρ (ω ) is evaluated in three dimensions. Approaching the quantum critical point of a metal-insulator transition from either the metallic or insulting phase, we find that the density of states is given by ρ (ω ) ˜|ω| 1 /2 , which determines one critical exponent of the McMillan-Shklovskii scaling theory. Our main result is to evaluate the eigenfunction multifractal scaling exponent αq, given by the Legendre transformation of the fractal dimension τq, which characterizes the scaling behavior of the inverse participation ratio with respect to the system size L . Our multifractal analysis leads us to identify two kinds of mobility edges, one of which occurs near the Fermi energy and the other of which appears at a high energy, where the density of states at the Fermi energy shows the Coulomb-gap feature. We observe that the multifractal exponent at the high-energy mobility edge remains to be almost identical to that of the Anderson localization transition in the absence of Coulomb interactions. On the other hand, we find that the multifractal exponent near the Fermi energy is more enhanced than that at the high-energy mobility edge, suspected to result from interaction effects. However, both the multifractal exponents do not change even if the strength of the Coulomb interaction varies. We also show that the

  19. Improvement of one-nucleon removal and total reaction cross sections in the Liège intranuclear-cascade model using Hartree-Fock-Bogoliubov calculations

    Science.gov (United States)

    Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie

    2017-11-01

    The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.

  20. The Calculation of Single-Nucleon Energies of Nuclei by Considering Two-Body Effective Interaction, n(k,ρ, and a Hartree-Fock Inspired Scheme

    Directory of Open Access Journals (Sweden)

    H. Mariji

    2016-01-01

    Full Text Available The nucleon single-particle energies (SPEs of the selected nuclei, that is, O16, Ca40, and Ni56, are obtained by using the diagonal matrix elements of two-body effective interaction, which generated through the lowest-order constrained variational (LOCV calculations for the symmetric nuclear matter with the Aυ18 phenomenological nucleon-nucleon potential. The SPEs at the major levels of nuclei are calculated by employing a Hartree-Fock inspired scheme in the spherical harmonic oscillator basis. In the scheme, the correlation influences are taken into account by imposing the nucleon effective mass factor on the radial wave functions of the major levels. Replacing the density-dependent one-body momentum distribution functions of nucleons, n(k,ρ, with the Heaviside functions, the role of n(k,ρ in the nucleon SPEs at the major levels of the selected closed shell nuclei is investigated. The best fit of spin-orbit splitting is taken into account when correcting the major levels of the nuclei by using the parameterized Wood-Saxon potential and the Aυ18 density-dependent mean field potential which is constructed by the LOCV method. Considering the point-like protons in the spherical Coulomb potential well, the single-proton energies are corrected. The results show the importance of including n(k,ρ, instead of the Heaviside functions, in the calculation of nucleon SPEs at the different levels, particularly the valence levels, of the closed shell nuclei.

  1. Study of the tensor correlation in a neutron-rich sd-shell region with the charge- and parity-projected Hartree-Fock method

    International Nuclear Information System (INIS)

    Sugimoto, Satoru; Toki, Hiroshi; Ikeda, Kiyomi

    2008-01-01

    We study the effect of the tensor force on nuclear structure with mean-field and beyond-mean-field methods. An important correlation induced by the tensor force is two-particle-two-hole (2p2h) correlation, which cannot be treated with a usual mean-filed method. To treat the 2p2h tensor correlation, we develop a new framework (charge- and parity-projected Hartree-Fock (CPPHF) method), which is a beyond-mean-field method. In the CPPHF method, we introduce single-particle states with parity and charge mixing. The parity and charge projections are performed on a total wave function before variation. We apply the CPPHF method to oxygen isotopes including neutron-rich ones. The potential energy from the tensor force has the same order of magnitude with that from the LS force and becomes smaller with neutron number, which indicates that excess neutrons do not contribute to the 2p2h tensor correlation significantly. We also study the effect of the tensor force on spin-orbit-splitting (ls-splitting) in a neutron-rich fluorine isotope 23 F. The tensor force reduces the ls-splitting for the proton d-orbits by about 3 MeV. This effect is important to reproduce the experimental value. We also find that the 2p2h tensor correlation does not affect the ls-splitting in 23 F

  2. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

    International Nuclear Information System (INIS)

    Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-01-01

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications

  3. Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  4. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

    Science.gov (United States)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  5. Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

    Science.gov (United States)

    Hesselmann, Andreas; Görling, Andreas

    2011-01-21

    A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.

  6. Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].

    Science.gov (United States)

    Song, Jong-Won; Hirao, Kimihiko

    2015-10-14

    Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.

  7. Test of a q-fractional V{sup (N-q)} Hartree-Fock potential for the calculation of double photoionization cross sections of neon

    Energy Technology Data Exchange (ETDEWEB)

    Kilin, V.A. [Tomsk Polytechnic University, Tomsk (Russian Federation); Lazarev, D.V.; Lazarev, Dm.A.; Zelichenko, V.M. [Tomsk Pedagogic University, Tomsk (Russian Federation); Amusia, M. Ya. [A.F. Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Schartner, K.-H. [I Physikalisches Institut, Justus-Liebig-Universitaet, Giessen (Germany); Ehresmann, A.; Schmoranzer, H. [Fachbereich Physik, Universitaet Kaiserslautern, Kaiserslautern (Germany)

    2001-10-28

    The approach of a parametric V{sup (N-q)} Hartree-Fock potential with fractional q is developed and applied for the first time for the calculation of the double photoionization cross sections of Ne. A minimum of the squared difference between the length-form and velocity-form cross sections is used as a criterion for calculating the values of q. It is found that the minimization procedure leads to a practically exact equality of the length-form and velocity-form cross sections for the Ne III 2s{sup 2}2p{sup 4}[{sup 3}P,{sup 1}D,{sup 1}S], 2s{sup 1}2p{sup 5}[{sup 3}P,{sup 1}P] and 2s{sup 0}2p{sup 6}[{sup 1}S] states in the exciting-photon energy region from the double-ionization threshold up to 325 eV, if q is considered as a function of the exciting-photon energy. The calculated V{sup (N-q)} cross sections are in better agreement with the experimental data than those for the V{sup (N-1)} and V{sup (N-2)} potentials. (author)

  8. Tensor force effect on the evolution of single-particle energies in some isotopic chains in the relativistic Hartree-Fock approximation

    Science.gov (United States)

    López-Quelle, M.; Marcos, S.; Niembro, R.; Savushkin, L. N.

    2018-03-01

    Within a nonlinear relativistic Hartree-Fock approximation combined with the BCS method, we study the effect of the nucleon-nucleon tensor force of the π-exchange potential on the spin- and pseudospin-orbit doublets along the Ca and Sn isotopic chains. We show how the self-consistent tensor force effect modifies the splitting of both kinds of doublets in an interdependent form, leading, quite generally, to opposite effects in the accomplishment of the spin and pseudospin symmetries (the one is restored, the other one deteriorates and vice versa). The ordering of the single-particle energy levels is crucial to this respect. Also, we observe a mutual dependence on the evolution of the shell closure gap Z = 50 and the energy band outside the core, along the Sn chain, as due to the tensor force. In fact, when the shell gap is quenched the outside energy band is enlarged, and vice versa. A reduction of the strength of the pion tensor force with respect to its experimental value from the nucleon-nucleon scattering is needed to get results closer to the experiment. Pairing correlations act to some extent in the opposite direction of the tensor term of the one-pion-exchange force.

  9. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

    2015-09-14

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

  10. Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

    Science.gov (United States)

    King, Andrew W; Baskerville, Adam L; Cox, Hazel

    2018-03-13

    An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

  11. Correlation corrections to the Hartree-Fock perturbation theory of atomic and molecular properties. Dipole polarizabilities of He, Be and Ne

    International Nuclear Information System (INIS)

    Sadlej, A.J.

    1980-01-01

    The problem of the most efficient perturbation calculation of the correlation contributions to atomic and molecular properties is discussed. The method which is based on the coupled Hartree-Fock (CHF) perturbation theory appears to be the most promising one. The CHF-based perturbation theory of correlation effects is applied to the calculation of the second-order correlation contributions to the electric dipole polarizabilities of He, Be and Ne. The numerical approach employed in this paper consists in computing first the electric-field-dependent SCF functions. Then, the field dependent second-order correlation energy is calculated. The electric dipole polarizabilities, accurate through the second-order in correlation, are obtained via the numerical differentiation of the field-dependent energies with respect to the external electric field strength. In order to avoid the use of very large basis sets the so-called electric-field-variant (EFV) orbitals are employed in the present study. The CHF results obtained in this paper are of the same accuracy as the best literature data. In addition of the second-order correlation correction the final values of the electric dipole polarizability differ from the accurate or experimental results by less than a few per cent. (author)

  12. The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)- N'-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

    Science.gov (United States)

    Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun

    2009-04-01

    N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.

  13. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  14. Cranking model and attenuation of Coriolis interaction

    International Nuclear Information System (INIS)

    Lyutorovich, N.A.

    1987-01-01

    Description of rotational bands of odd deformed nuclei in the self-consistent Cranking model (SCM) is given. Causes of attenuation of the Coriolis interaction in the nuclei investigated are studied, and account of bound of one-particle degrees of freedom with rotation of the Hartree-Fock-Bogolyubov (HFB) self-consistent method is introduced additionally to SCM for qualitative agreement with experimental data. Merits and shortages of SCM in comparison with the quadruparticle-rotor (QR) model are discussed. All know ways for constructing the Hamiltonian QR model (or analog of such Hamiltonian) on the basis of the microscopic theory are shown to include two more approximations besides others: quasi-particle-rotational interaction leading to pair break is taken into account in the second order of the perturbation theory; some exchange diagrams are neglected among diagrams of the second order according to this interaction. If one makes the same approximations in SCM instead of HFB method, then the dependence of level energies on spin obtained in this case is turned out to be close to the results of the QR model. Besides, the problem on renormalization of matrix elements of quasi-rotational interaction occurs in such nonself-consistent approach as in the QR model. In so far as the similar problem does not occur in SCM, one can make the conclusion that the problem of attenuation of Coriolis interaction involves the approximations given above

  15. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Bartolomei, Massimiliano [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

    2015-11-21

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the

  16. Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VII) HFODD (v2.49t): A new version of the program

    International Nuclear Information System (INIS)

    Schunck, Nicolas F.; McDonnell, J.; Sheikh, J.A.; Staszczak, A.; Stoitsov, Mario; Dobaczewski, J.; Toivanen, P.

    2012-01-01

    We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.

  17. Actinide collisions for QED and superheavy elements with the time-dependent Hartree-Fock theory and the Balian-Vénéroni variational principle

    Directory of Open Access Journals (Sweden)

    Kedziora David J.

    2011-10-01

    Full Text Available Collisions of actinide nuclei form, during very short times of few zs (10−21 s, the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric fields by the huge number of interacting protons to test spontaneous positron-electron pair emission (vacuum decay predicted by the quantum electrodynamics (QED theory. Multi-nucleon transfer in actinide collisions could also be used as an alternative way to fusion in order to produce neutron-rich heavy and superheavy elements thanks to inverse quasifission mechanisms. Actinide collisions are studied in a dynamical quantum microscopic approach. The three-dimensional time-dependent Hartree-Fock (TDHF code tdhf3d is used with a full Skyrme energy density functional to investigate the time evolution of expectation values of one-body operators, such as fragment position and particle number. This code is also used to compute the dispersion of the particle numbers (e.g., widths of fragment mass and charge distributions from TDHF transfer probabilities, on the one hand, and using the BalianVeneroni variational principle, on the other hand. A first application to test QED is discussed. Collision times in 238U+238U are computed to determine the optimum energy for the observation of the vacuum decay. It is shown that the initial orientation strongly affects the collision times and reaction mechanism. The highest collision times predicted by TDHF in this reaction are of the order of ~ 4 zs at a center of mass energy of 1200 MeV. According to modern calculations based on the Dirac equation, the collision times at Ecm > 1 GeV are sufficient to allow spontaneous electron-positron pair emission from QED vacuum decay, in case of bare uranium ion collision. A second application of actinide collisions to produce neutron-rich transfermiums is discussed. A new inverse quasifission mechanism associated to a specific orientation of the nuclei is proposed to

  18. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-21

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  19. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-01

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  20. Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

    Science.gov (United States)

    Hermes, Matthew R; Hirata, So

    2015-09-14

    One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

  1. Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

    Science.gov (United States)

    Rolke, J.; Brion, C. E.

    1996-06-01

    The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

  2. Angular-momentum-projected cranked HFB approach to the study of nuclear rotations

    International Nuclear Information System (INIS)

    Wuest, E.; Ansari, A.; Mosel, U.

    1985-01-01

    Employing a pairing-plus-quadrupole interaction hamiltonian and projecting out good angular momentum states from the cranked Hartree-Fock-Bogoliubov (CHFB) intrinsic wave functions the yrast spectra of 158 Dy and 168 Yb are calculated up to moderately high spins (Isub(max)=16) as to include the backbending region. Then the variation of pairing correlation, g-factor and rotational alignment of neutron spin as a function of total angular momentum is studied. The effect of particle number projection on the spin-projected CHFB wave functions is also investigated and is found to be unimportant for the calculation of g-factors. On the other hand, corrections of the excitation energies for number fluctuations in the CHFB wave functions are essential. Furthermore, looking at the distribution of the total projection quantum number K in various cranking wave functions we are able to throw some light on the Knot=0 nature of the aligned s-band. A variation-after-spin projection calculation strictly for the axial shape, without cranking, is also carried out for both the nuclei considered here. In the low-spin region this numerically 'cheaper' scheme produces energy spectra similar to that of the CHFB method, and may thus be used to readjust the interaction parameters. (orig.)

  3. Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

    Science.gov (United States)

    Rabilloud, Franck

    2014-10-14

    Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

  4. A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

    Science.gov (United States)

    Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

    2018-02-01

    The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.

  5. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    Science.gov (United States)

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

    2014-12-09

    We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

  6. Axially deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (II) HFBTHO v2.00d: A new version of the program

    Science.gov (United States)

    Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.

    2013-06-01

    We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions

  7. Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

    2010-08-10

    Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

  8. Constrained Hartree-Fock and beyond

    International Nuclear Information System (INIS)

    Berger, J.F.; Girod, M.; Gogny, D.

    1989-01-01

    Completely microscopic descriptions of the fission phenomenon based on the nuclear mean field theory and its extensions are reviewed. The basic ideas underlying this kind of approach and the way one can set up a consistent microscopic dynamical model of the low energy fission process are presented. The main difficulties encountered in earlier calculations when trying to reproduce experimental fission barriers and to account for scission are recalled. We describe the method by which these difficulties have been overcome and discuss recent results. They concern a proposed interpretation for the scission mechanism and 'cold fission' events. Other issues like adiabaticity in the descent from the second saddle to scission and odd-even effects in cold fission are also discussed. (orig.)

  9. Microscopic descriptions of the superdeformed bands in the region A 190: Bohr and Routhian Hamiltonians in the Hartree-Fock-Bogolyubov approximation; Descriptions microscopiques des bandes superdeformees dans la region A 190: Hamiltonien de Bohr et Routhian a l`approximation de Hartee-Fock-Bogolyubov

    Energy Technology Data Exchange (ETDEWEB)

    Libert, J. [Centre d`Etudes Nucleaires, Bordeaux-1 Univ., 33 Gradignan (France); Girod, M.; Delaroche, J-P.; Berger, J-F.; Romain, P.; Peru, S. [CEA Centre d`Etudes de Bruyeres-le-Chatel, 91 (France)

    1997-06-01

    The superdeformed bands of the nuclei in the region A = 190 were described by two microscopic approaches using Gogny D1 finite range interaction. The first one consists in building a Bohr Hamiltonian in the framework of Gauss overlap approximation (GOA) of the generator-coordinate method, starting from Hartree-Fock-Bogolyubov solutions under quadrupole constraints. This collective Hamiltonian microscopically determined for five quadrupolar variables is then diagonalized by a projection method on a collective based adapted to the large variety of the deformations to be considered. A special attention was given to the precise definition of the under-barrier collective wavefunctions (for which an original method of solving the collective Schroedinger equation was developed) in order to described correctly the lifetime of the shape isomeric states. The other approach, that of Routhian is based also on the Hartree-Fock-Bogolyubov approximation. The calculations are carried out with and without restoring the broken symmetry associated to the particle numbers (as given by Lipkin-Nogami). The results (excitation energies, moments of inertia, etc...) of the two calculation methods are compared with most recent experimental data. The existence of the superdeformed bands corresponding to vibrational excitations similar to those appearing in {beta} and {gamma} bands is proposed

  10. Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

    Science.gov (United States)

    Taşal, Erol; Kumalar, Mustafa

    2012-09-01

    In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

  11. Critical analysis of the cranking

    International Nuclear Information System (INIS)

    Hamamoto, Ikuko

    1985-01-01

    Problems, success and shortcomings of the cranking model are discussed by choosing the following four critical topics: 1) the interaction between the ground- and the S-band, 2) vanishing M1 transition moments, 3) the relation between the signature-dependence of the ΔI=1 E2 transition rates in odd-A nuclei and the deviation of nuclear shape from axial symmetry, and 4) the quantum effect on rotational motion, especially on moments of inertia for triaxial shape. (orig.)

  12. sick: The Spectroscopic Inference Crank

    Science.gov (United States)

    Casey, Andrew R.

    2016-03-01

    There exists an inordinate amount of spectral data in both public and private astronomical archives that remain severely under-utilized. The lack of reliable open-source tools for analyzing large volumes of spectra contributes to this situation, which is poised to worsen as large surveys successively release orders of magnitude more spectra. In this article I introduce sick, the spectroscopic inference crank, a flexible and fast Bayesian tool for inferring astrophysical parameters from spectra. sick is agnostic to the wavelength coverage, resolving power, or general data format, allowing any user to easily construct a generative model for their data, regardless of its source. sick can be used to provide a nearest-neighbor estimate of model parameters, a numerically optimized point estimate, or full Markov Chain Monte Carlo sampling of the posterior probability distributions. This generality empowers any astronomer to capitalize on the plethora of published synthetic and observed spectra, and make precise inferences for a host of astrophysical (and nuisance) quantities. Model intensities can be reliably approximated from existing grids of synthetic or observed spectra using linear multi-dimensional interpolation, or a Cannon-based model. Additional phenomena that transform the data (e.g., redshift, rotational broadening, continuum, spectral resolution) are incorporated as free parameters and can be marginalized away. Outlier pixels (e.g., cosmic rays or poorly modeled regimes) can be treated with a Gaussian mixture model, and a noise model is included to account for systematically underestimated variance. Combining these phenomena into a scalar-justified, quantitative model permits precise inferences with credible uncertainties on noisy data. I describe the common model features, the implementation details, and the default behavior, which is balanced to be suitable for most astronomical applications. Using a forward model on low-resolution, high signal

  13. SICK: THE SPECTROSCOPIC INFERENCE CRANK

    Energy Technology Data Exchange (ETDEWEB)

    Casey, Andrew R., E-mail: arc@ast.cam.ac.uk [Institute of Astronomy, University of Cambridge, Madingley Road, Cambdridge, CB3 0HA (United Kingdom)

    2016-03-15

    There exists an inordinate amount of spectral data in both public and private astronomical archives that remain severely under-utilized. The lack of reliable open-source tools for analyzing large volumes of spectra contributes to this situation, which is poised to worsen as large surveys successively release orders of magnitude more spectra. In this article I introduce sick, the spectroscopic inference crank, a flexible and fast Bayesian tool for inferring astrophysical parameters from spectra. sick is agnostic to the wavelength coverage, resolving power, or general data format, allowing any user to easily construct a generative model for their data, regardless of its source. sick can be used to provide a nearest-neighbor estimate of model parameters, a numerically optimized point estimate, or full Markov Chain Monte Carlo sampling of the posterior probability distributions. This generality empowers any astronomer to capitalize on the plethora of published synthetic and observed spectra, and make precise inferences for a host of astrophysical (and nuisance) quantities. Model intensities can be reliably approximated from existing grids of synthetic or observed spectra using linear multi-dimensional interpolation, or a Cannon-based model. Additional phenomena that transform the data (e.g., redshift, rotational broadening, continuum, spectral resolution) are incorporated as free parameters and can be marginalized away. Outlier pixels (e.g., cosmic rays or poorly modeled regimes) can be treated with a Gaussian mixture model, and a noise model is included to account for systematically underestimated variance. Combining these phenomena into a scalar-justified, quantitative model permits precise inferences with credible uncertainties on noisy data. I describe the common model features, the implementation details, and the default behavior, which is balanced to be suitable for most astronomical applications. Using a forward model on low-resolution, high signal

  14. SICK: THE SPECTROSCOPIC INFERENCE CRANK

    International Nuclear Information System (INIS)

    Casey, Andrew R.

    2016-01-01

    There exists an inordinate amount of spectral data in both public and private astronomical archives that remain severely under-utilized. The lack of reliable open-source tools for analyzing large volumes of spectra contributes to this situation, which is poised to worsen as large surveys successively release orders of magnitude more spectra. In this article I introduce sick, the spectroscopic inference crank, a flexible and fast Bayesian tool for inferring astrophysical parameters from spectra. sick is agnostic to the wavelength coverage, resolving power, or general data format, allowing any user to easily construct a generative model for their data, regardless of its source. sick can be used to provide a nearest-neighbor estimate of model parameters, a numerically optimized point estimate, or full Markov Chain Monte Carlo sampling of the posterior probability distributions. This generality empowers any astronomer to capitalize on the plethora of published synthetic and observed spectra, and make precise inferences for a host of astrophysical (and nuisance) quantities. Model intensities can be reliably approximated from existing grids of synthetic or observed spectra using linear multi-dimensional interpolation, or a Cannon-based model. Additional phenomena that transform the data (e.g., redshift, rotational broadening, continuum, spectral resolution) are incorporated as free parameters and can be marginalized away. Outlier pixels (e.g., cosmic rays or poorly modeled regimes) can be treated with a Gaussian mixture model, and a noise model is included to account for systematically underestimated variance. Combining these phenomena into a scalar-justified, quantitative model permits precise inferences with credible uncertainties on noisy data. I describe the common model features, the implementation details, and the default behavior, which is balanced to be suitable for most astronomical applications. Using a forward model on low-resolution, high signal

  15. Cranked cluster wave function for molecular states

    International Nuclear Information System (INIS)

    Horiuchi, Hisashi; Yabana, Kazuhiro; Wada, Takahiro.

    1986-01-01

    Construction of the cranked cluster wave function is discussed by focussing on three problems; the self-consistency between the potential and the density distribution, the properties of the rotational angular frequency which is strongly influenced by the inter-cluster Pauli principle and by the parity projection, and the spin alignment along the rotation axis with the resulting structure-change of the molecular state. (author)

  16. The Crank Nicolson Time Integrator for EMPHASIS.

    Energy Technology Data Exchange (ETDEWEB)

    McGregor, Duncan Alisdair Odum; Love, Edward; Kramer, Richard Michael Jack

    2018-03-01

    We investigate the use of implicit time integrators for finite element time domain approxi- mations of Maxwell's equations in vacuum. We discretize Maxwell's equations in time using Crank-Nicolson and in 3D space using compatible finite elements. We solve the system by taking a single step of Newton's method and inverting the Eddy-Current Schur complement allowing for the use of standard preconditioning techniques. This approach also generalizes to more complex material models that can include the Unsplit PML. We present verification results and demonstrate performance at CFL numbers up to 1000.

  17. Design of Virtual Crank Angle Sensor based on Torque Estimation

    OpenAIRE

    Roswall, Tobias

    2016-01-01

    The topic of thesis is estimation of the crank angle based on pulse signals from an induction sensor placed on the flywheel. The engine management system performs many calculations in the crank angle domain which means that a good accuracy is needed for this measurement. To estimate the crank angle degree the torque balance on the crankshaft based on Newtons 2nd law is used. The resulting acceleration is integrated to give engine speed and crank angle. This approach is made for two crankshaft ...

  18. Exact angular momentum projection based on cranked HFB solution

    Energy Technology Data Exchange (ETDEWEB)

    Enami, Kenichi; Tanabe, Kosai; Yosinaga, Naotaka [Saitama Univ., Urawa (Japan). Dept. of Physics

    1998-03-01

    Exact angular momentum projection of cranked HFB solutions is carried out. It is reconfirmed from this calculation that cranked HFB solutions reproduce the intrinsic structure of deformed nucleus. The result also indicates that the energy correction from projection is important for further investigation of nuclear structure. (author)

  19. Nuclear inertia for fission in a generalized cranking model

    International Nuclear Information System (INIS)

    Kunz, J.; Nix, J.R.

    1984-01-01

    The Inglis cranking model has been widely used to calculate the nuclear inertia associated with collective degrees of freedom. After the inclusion of pairing correlations, theoretical results obtained with the cranking model for nuclear rotations and γ-vibrations were in relatively good agreement with experimental data. Calculations of β-vibrational inertias were also performed in the cranking model for fission deformations. Theoretical results were several times the irrotational values and gave reasonable agreement with experimental spontaneous-fission lifetimes, although in one study a renormalization factor of 0.8 was required. However, as pointed out by many authors, the Inglis cranking model possesses two serious deficiencies. First, problems arise when the single-particle potential contains momentum-dependence terms. Second, in the limit of large pairing strength the inertia approaches zero instead of a finite (irrotational) limit. Alternative approaches to the cranking model which did not lead to such unacceptable results were developed by Migdal, Belyaev and Thouless and Valatin. They showed that these deficiencies of the cranking model are due to a lack of self-consistency, since the reaction of the mean field to the collective motion is neglected in the Inglis model. Previously we used their arguments and developed a generalized cranking model for stationary collective motion. Here it is shown how to develop a time-dependent formalism appropriate to β-vibrations and fission. 10 references

  20. Interpretation and quality of the tilted axis cranking approximation

    International Nuclear Information System (INIS)

    Frauendorf, S.; Meng, J.

    1996-06-01

    Comparing with the exact solutions of the model system of one and two particles coupled to an axial rotor, the quality of the semi classical tilted axis cranking approximation is investigated. Extensive comparisons of the energies and M1 and E2 transition probabilities are carried out for the lowest bands. Very good agreement is found, except near band crossings. Various recipes to take into account finite K within the frame of the usual principal axis cranking are included into the comparison. A set of rules is suggested that permits to construct the excited bands from the cranking configurations, avoiding spurious states. (orig.)

  1. Angular momentum projection of cranked PNC wave function

    International Nuclear Information System (INIS)

    Han Yong

    2000-01-01

    In studying the properties of nuclear higher-spin states, not only the K-mixture needed to be taken into account, but also the Coriolis interaction (the cranking term) should be introduced. The cranking term breaks the time reversal symmetry, and the projection of the single-particle angular momentum on the intrinsic symmetric axis is no longer a good quantum number. This makes the theoretical calculation somewhat complicated. However, considering some intrinsic symmetry in a nucleus, it is not very difficult to apply the angular momentum projection technique to the PNC wave functions including the cranking components (the cranked PNC wave functions). The fundamental expressions for calculating the nuclear energy spectra and the electromagnetic properties are deduced and evaluated in theory, consequently the feasibility of actualizing the present scheme is made clear

  2. Further explorations of Skyrme-Hartree-Fock-Bogoliubov mass formulas. VIII. Role of Coulomb exchange

    International Nuclear Information System (INIS)

    Goriely, S.; Pearson, J. M.

    2008-01-01

    Following suggestions that the energy associated with Coulomb correlations and a possible charge-symmetry breaking of nuclear forces might largely cancel the Coulomb-exchange term, we refit the HFB-14 mass model without the Coulomb-exchange term to essentially all the mass data. The resulting mass model, HFB-15, gives a better fit to the 2149 mass data, σ rms falling from 0.729 to 0.678 MeV. The improvement in the energy differences between mirror nuclei is particularly striking: the Nolen-Schiffer anomaly, which is strong for HFB-14, is essentially eliminated. As for the extrapolation to highly neutron-rich nuclei, the HFB-15 model differs significantly from HFB-14, with up to 15 MeV less binding being predicted. However, the differences in the predicted values of differential quantities such as the neutron-separation energies, β-decay energies and fission barriers are very much smaller

  3. Multiconfiguration Hartree--Fock method for atomic energy levels and transition probabilities

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1978-01-01

    The effect of correlation in the motion of electrons in a many-electron system is considered in the theoretical determination of atomic properties. The correlation effects are computed using the configuration interaction. Restriction is made to the discussion of outer processes of neutral atoms or ions of low degree of ionization in which the relativistic effects are small. The first-order theory, the 3p,3d state of Al II, correlation in the 3d/sup n/ shell, and f-values in the presence of cross-overs are discussed. 29 references

  4. Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case

    KAUST Repository

    Hajaiej, Hichem; Markowich, Peter A.; Trabelsi, Saber

    2014-01-01

    to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr

  5. The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

    Science.gov (United States)

    Sok, Jérémy

    2016-02-01

    The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence of the para-positronium, the bound state of an electron and a positron with antiparallel spins, in the BDF model represented by a critical point of the energy functional in the absence of an external field. We also prove the existence of the dipositronium, a molecule made of two electrons and two positrons that also appears as a critical point. More generally, for any half integer j ∈ 1/2 + Z + , we prove the existence of a critical point of the energy functional made of 2j + 1 electrons and 2j + 1 positrons.

  6. Elastic and inelastic form factors of the Ne20 in the Hartree-Fock approximation

    International Nuclear Information System (INIS)

    Oliveira, S.A.C. de.

    1977-01-01

    Properties of Ne 20 fundamental band are studied such as particle densities and elastic and inelastic form factors. A two body interaction is used and its matrix elements involve only the independent particle states of the 1s-0d shell [pt

  7. The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

    DEFF Research Database (Denmark)

    Sok, Jérémy Vithya

    2016-01-01

    The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence...

  8. Recent developments and applications of multi-configuration Hartree-Fock methods. NRCC proceedings No. 10

    Energy Technology Data Exchange (ETDEWEB)

    Dupuis, M. (ed.)

    1981-02-01

    Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)

  9. Exact norm-conserving stochastic time-dependent Hartree-Fock

    International Nuclear Information System (INIS)

    Tessieri, Luca; Wilkie, Joshua; Cetinbas, Murat

    2005-01-01

    We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method, we calculate the low energy spectrum of helium. An extension of the method to bosons is outlined

  10. Etude hartree-fock de la tautomerisation du 1azirene sous pression ...

    African Journals Online (AJOL)

    The lazirene molecule is a heterocyclic compound containing two carbon atoms, one nitrogen atom and three hydrogen atoms which one is on the nitrogen atom. The hydrogen pressure being represented by one molecule of dihydrogen, the reaction of the dihydrogen with the azirene in the presence of the palladium ...

  11. Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.

    Science.gov (United States)

    Jiménez, Verónica; Alderete, Joel B

    2008-01-31

    Herein, we report the geometry optimization of four conformers of alpha-cyclodextrin (alpha-CD) by means of PM3, HF/STO-3G, HF/3-21G, HF/6-31G(d), B3LYP/6-31G(d), and X3LYP/6-31G(d) calculations. The analysis of several geometrical parameters indicates that all conformers possess bond lengths, angles, and dihedrals that agree fairly well with the crystalline structure of alpha-CD. However, only three of them (1-3) resemble the polar character of CDs and show intramolecular hydrogen-bonding patterns that agree with experimental NMR data. Among them, conformer 3 appears to be the most stable species both in the gas phase and in solution; therefore, it is expected to be the most suitable representative structure for alpha-CD conformation. The purpose of selecting such a species is to identify an appropriate structure to be employed as a starting point for reliable computational studies on complexation phenomena. Our results indicate that the choice of a particular alpha-CD conformer should affect the results of ab initio computational studies on the inclusion complexation with this cyclodextrin since both the direction and the magnitude of the dipole moment depend strongly on the conformation of alpha-CD.

  12. Hartree Fock-type equations in relativistic quantum electrodynamics with non-linear gauge fixing

    International Nuclear Information System (INIS)

    Dietz, K.; Hess, B.A.

    1990-08-01

    Relativistic mean-field equations are obtained by minimizing the effective energy obtained from the gauge-invariant energy density by eliminating electro-magnetic degrees of freedom in certain characteristic non-linear gauges. It is shown that by an appropriate choice of gauge many-body correlations, e.g. screening, three-body 'forces' etc. can be included already at the mean-field level. The many-body perturbation theory built on the latter is then expected to show improved 'convergence'. (orig.)

  13. The calculation of collective energies from periodic time-dependent Hartree-Fock solutions

    International Nuclear Information System (INIS)

    Zahed, I.; Baranger, M.

    1983-06-01

    A periodic TDHF solution is used as the reference state for a diagrammatic expansion of the propagator. A discrete Fourier transform leads to a function of energy, whose poles are the corresponding energy levels. Limiting the expansion to first-order diagrams leads to a new derivation of the Bohr-Sommerfeld-like quantization rule for collective states

  14. Hartree-Fock calculations for strongly deformed and highly excited nuclei using the Skyrme force

    International Nuclear Information System (INIS)

    Zint, P.G.

    1975-01-01

    It has been shown that in CHF-calculations the Skyrme-force is usefull to describe strongly deformed nuclei with even proton and neutron number till separation. Thereby the eigenfunctions of the two-centre Hamiltonian form an adequate basis. With this procedure, we obtain the correct deformation of the 32 S-system. Induding the spurious energy of relative motion between the 16 O-fragments, the energy curve is a good approximation for the real potential, extracted form scattering experiments. (orig./WL) [de

  15. Recent developments and applications of multi-configuration Hartree-Fock methods. NRCC proceedings No. 10

    International Nuclear Information System (INIS)

    Dupuis, M.

    1981-02-01

    Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted

  16. Λ hypernuclei in the Skyrme-Hartree-Fock treatment with G-matrix motivated interactions

    International Nuclear Information System (INIS)

    Lanskoy, D.E.; Yamamoto, Y.

    1997-01-01

    Skyrme-like hyperon-nucleon potentials are derived from G-matrix calculations and shown to reproduce well the Λ single-particle spectra of hypernuclei measured in BNL and KEK. Fit of the spectra can restrict p-wave ΛN interaction, radii of Λ orbits in hypernuclear ground states, Λ well depth and effective mass in nuclear matter rather tightly. Implications of ΛN spin-orbit force to the spectra are considered. (author)

  17. QCD-based relativistic Hartree-Fock calculations for identical quarks

    International Nuclear Information System (INIS)

    Dey, J.; Dey, M.; Le Tourneux, J.

    1985-12-01

    As was first pointed out by Witten, large number of colours (Nsub(c)) leads to a simplification in the theory of baryon masses in that the quarks may be assumed to move in a mean field which can be found self-consistently. The interquark potential in such a description can be borrowed from the meson sector phenomenology in the absence of an accurate evaluation of it from large Nsub(c) quantum chromodynamics (QCD). We have carried out this program with such a potential due to Richardson, used often by workers in the meson sector. This potential has the advantage of incorporating the two main features of QCD, namely confinement and asymptotic freedom. In view of the small number of parameters involved, the results agree surprisingly well with experiment for the case of three identical quarks. (author)

  18. Meson dynamics and the nuclear many-body problem. II. Finite density Hartree-Fock

    International Nuclear Information System (INIS)

    Wilets, L.; Puff, R.D.; Chiang, D.; Nutt, W.T.

    1976-01-01

    The field-theoretic many-nucleon problem is formulated, and an analysis which sums all ''uncrossed meson line'' diagrams is investigated in detail. The calculation of energy per nucleon, after proper identification of infinite mass renormalization terms, exhibits effects of nuclear recoil, relativistic kinematics, and retardation. Numerical results are presented for π and ω mesons, and the nucleon interaction energies obtained are compared with the traditional static limit of infinite nucleon mass

  19. On the Bengtsson-Frauendorf cranked-quasiparticle model

    International Nuclear Information System (INIS)

    Pal, K.F.; Nagarajan, M.A.; Rowley, N.

    1989-01-01

    The cranked-quasiparticle model of Bengtsson and Frauendorf (non-self-consistent HFB) is compared with some exact calculations of particles moving in a cranked, deformed mean field but interacting via rotationally invariant two-body forces. In order to make the exact calculations manageable, a single shell is used but despite this small basis the quasiparticle model is shown to have a high degree of success. The usual choice of pair gap is discussed and shown to be good. The general structures of band crossings in the exact calculations are well reproduced and some crossing frequencies are given quantitatively though the odd-particle systems require blocking. Interaction strengths are not well reproduced though some qualitative features, e.g. oscillations, are obtained. These interactions are generally underestimated, an effect which causes the HFB yrast band to behave less collectively than it should. (orig.)

  20. Cranking model interpretation of weakly coupled bands in Hg isotopes

    International Nuclear Information System (INIS)

    Guttormsen, M.; Huebel, H.

    1982-01-01

    The positive-parity yrast states of the transitional sup(189-198)Hg isotopes are interpreted within the Bengtsson and Frauendorf version of the cranking model. The very sharp backbendings can be explained by small interaction matrix elements between the ground and s-bands. The experimentally observed large aligned angular momenta and the low band-crossing frequencies are well reproduced in the calculations. (orig.)

  1. Taboo Language Expressed in American Film "Crank 2"

    OpenAIRE

    RAHMA, ROSIKAH

    2015-01-01

    Keywords: Taboo, types of taboo words, types of anger express, Crank 2. In communication, people use many language. Sometimes people use formal and informal language in communication. Many people communicate with inapproriate language as speaking with friends or family by using impolite language for example taboo language.As we know, taboo language is an unfavourable language in society. But, taboo language becomes common phenomenon today. People free to speak what they want, there are many p...

  2. Nuclear inertia for fission in a generalized cranking model

    International Nuclear Information System (INIS)

    Kunz, J.; Nix, J.R.

    1984-01-01

    A time dependent formalism which is appropriate for β vibrations and fission is developed for a generalized cranking model. The formalism leads to additional terms in the density matrix which affect the nuclear inertia. The case of a harmonic oscillator potential is used to demonstrate the contribution of the pairing gap term on the β vibrational inertia for Pu 240. The inertia remains finite and close to the limiting irrotational value

  3. EFFECT OF THE ROTOR CRANK SYSTEM ON CYCLING PERFORMANCE

    Directory of Open Access Journals (Sweden)

    Simon A. Jobson

    2009-09-01

    Full Text Available The aim of this study was to evaluate the impact of a novel crank system on laboratory time-trial cycling performance. The Rotor system makes each pedal independent from the other so that the cranks are no longer fixed at 180°. Twelve male competitive but non-elite cyclists (mean ± s: 35 ± 7 yr, Wmax = 363 ± 38 W, VO2peak = 4.5 ± 0.3 L·min-1 completed 6-weeks of their normal training using either a conventional (CON or the novel Rotor (ROT pedal system. All participants then completed two 40.23-km time-trials on an air-braked ergometer, one using CON and one using ROT. Mean performance speeds were not different between trials (CON = 41.7 km·h-1 vs. ROT = 41.6 km·h-1, P > 0.05. Indeed, the pedal system used during the time-trials had no impact on any of the measured variables (power output, cadence, heart rate, VO2, RER, gross efficiency. Furthermore, the ANOVA identified no significant interaction effect between main effects (Time-trial crank system*Training crank system, P > 0.05. To the authors' knowledge, this is the first study to examine the effects of the Rotor system on endurance performance rather than endurance capacity. These results suggest that the Rotor system has no measurable impact on time-trial performance. However, further studies should examine the importance of the Rotor 'regulation point' and the suggestion that the Rotor system has acute ergogenic effects if used infrequently

  4. The cranking moment of inertia in a static potential

    International Nuclear Information System (INIS)

    Bengtsson, R.; Hamamoto, I.; Ibarra, R.H.

    1978-01-01

    Taking into account the self-consistency condition for the deformation, the authors estimate the cranking moment of inertia in the absence of pair-correlations for the Woods-Saxon potential and various versions of the modified oscillator potential. The authors investigate the expectation that in a static potential the moment of inertia is almost equal to the rigid-body moment of inertia at the self-consistent deformation. They examine especially the consequence of the presence of the l 2 term in the conventional modified oscillator potential. (Auth.)

  5. Influence of Synchronized Dead Point Elimination Crank on Cyclist Muscle Fatigue

    Directory of Open Access Journals (Sweden)

    Abdul Aziz Khadijah Akmal

    2016-01-01

    Full Text Available The aim of this study was to investigate the influence of newly proposed bicycle’s crank to crank angle setting on the Vastus Lateralis (VL and Bicep Femoris (BF muscle activity during cycling. Procedures of Conconi Test were used throughout the experiment for the data collection purpose. The muscles activities were recorded using surface electromyography and software LabChart7. The raw data were further processed in time (Root-Mean-Square, RMS and frequency (Mean Power Frequency, MPF domain. It was found that 0° crank to crank setting (similar to conventional crank to crank angle setting caused the prime mover VL (Normalized RMS = 0.119 to fatigue more than BF (Normalized RMS = 0.102. This setting is expected to decrease the cycling performance. In addition, −5° is the best crank to crank angle setting that causes least fatigue to both VL and BF. In short, to increase the cycling performance by avoiding the fatigue to the main muscles, −5° is the suggested as setting angle for the proposed crank design.

  6. Engine Tune-Up Service. Unit 1: Battery and Cranking System. Posttests. Automotive Mechanics Curriculum.

    Science.gov (United States)

    Goodson-Roberts, Ludy; And Others

    This book of posttests is designed to accompany the Engine Tune-Up Service Student Guide for Unit 1, Battery and Cranking System. Focus of the posttests is the testing of the battery and cranking system. Four multiple choice posttests are provided, one for each of the performance objectives contained in the unit. (No answer keys are provided.)…

  7. Shapes of nuclear configurations in a cranked harmonic oscillator model

    International Nuclear Information System (INIS)

    Troudet, T.; Arvieu, R.

    1980-05-01

    The shapes of nuclear configurations are calculated using Slater determinants built with cranked harmonic oscillator single particle states. The nuclear forces role is played by a volume conservation condition (of the potential or of the density) in a first part. In a second part, we have used the finite range, density dependent interaction of Cogny. A very simple classification of configurations emerges in the first part, the relevant parameter being the equatorial eccentricity of the nuclear density. A critical equatorial eccentricity is obtained which governs the accession to the case for which the nucleus is oblate and symmetric around its axis of rotation. Nuclear configurations calculated in the second part observe remarkably well these behaviors

  8. Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

    International Nuclear Information System (INIS)

    Hayhurst, T.L.

    1980-01-01

    Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multiconfiguration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radical correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the KI sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

  9. Hartree-fock-slater method for materials science the DV-X alpha method for design and characterization of materials

    CERN Document Server

    Adachi, H; Kawai, J

    2006-01-01

    Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

  10. Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (CSIC), Serrano 123, E-28006 Madrid (Spain); Fernández-Perea, Ricardo [Instituto de Estructura de la Materia (CSIC), Serrano 123, E-28006 Madrid (Spain); Madzharova, Fani; Voloshina, Elena, E-mail: elena.voloshina@hu-berlin.de [Humboldt-Universität zu Berlin, Institut für Chemie, Unter den Linden 6, 10099 Berlin (Germany)

    2016-06-28

    The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.

  11. Variational equations for the solution of the hartree-fock problem with angular momentum projection before the variation

    International Nuclear Information System (INIS)

    Schmid, K.W.; Gruemmer, F.

    1979-01-01

    A variational principle is used to determine the optimal angular momentum projected one determinant approach to the N-nucleon yrast-wave function for a given total spin value. The solution is given in terms of a set of coupled nonlinear equations. Besides an orthonormality constraint for the occupied orbits and a normalization conditions for the total wave function, this set consists out of a matrix equation taking care of the fact that the spin-projected wave function does not depend on the orientation of the intrinsic determinant it is based on, and a second subset of equations, which can be considered as a Thouless theorem for the spin-projected N-nucleon state, and desribes the diagonalization of the total Hamiltonian in the subspace of linear independent N-nucleon shell model configurations contained in the test-determinant. Furthermore, a numerical method for the solution of these equations is proposed and an extension of the theory for the description of excited bands is given. Finally, the consistency of the equations is checked by solving them for a simple example analytically. (orig.)

  12. Single determinantal reaction theory as a Schroedinger analog: the time-dependent S-matrix Hartree-Fock method

    International Nuclear Information System (INIS)

    Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.; Kan, K.K.

    1979-01-01

    It is suggested that the TDHF method be viewed, not as an approximation to but as a model of the exact Schroedinger system; that is, as a gedanken many-body experiment whose analysis with digital computers provides data worthy in itself of theoretical study. From such a viewpoint attention is focused on the structural analogies of the TDHF system with the exact theory rather than upon its quantitative equivalence, and the TDHF many-body system is studied as a challenge of its own which, although much simpler than the realistic problem, may still offer complexity enough to educate theorists in the present state of knowledge. In this spirit, the TDHF description of continuum reactions can be restructured from an initial-value problem into a form analogous to the S-matrix version of the Schroedinger theory. The resulting TD-S-HF theory involves only self-consistent single determinantal solutions of the TDHF equations and invokes time averaging to obtain a consistent interpretation of the TDHF analogs of quantities which are constant in the exact theory, such as the S-matrix and the asymptotic reaction channel characteristics. Periodic solutions then play the role of stationary eigenstates in the construction of suitable asymptotic reaction channels. If these periodic channel states occur only at discrete energies, then the resulting channels are mutually orthogonal (on the time average) and the theory exhibits a structure fully analogous to the exact theory. In certain special cases where the periodic solutions are known to occur as an energy continuum, the requirement that the periodicity of the channel solutions be gauge invariant provides a natural requantization condition which (suggestively) turns out to be identical with the Bohr-Sommerfeld quantization rule. 11 references

  13. Inversion of single-particle levels in nuclear Hartree-Fock and Brueckner-HF calculations with broken symmetry

    International Nuclear Information System (INIS)

    Becker, R.L.; Svenne, J.P.

    1975-12-01

    Energy levels of states connected by a symmetry of the Hamiltonian normally should be degenerate. In self-consistent field theories, when only one of a pair of single-particle levels connected by a symmetry of the full Hamiltonian is occupied, the degeneracy is split and the unoccupied level often lies below the occupied one. Inversions of neutron-proton (charge) and time-reversal doublets in odd nuclei, charge doublets in even nuclei with a neutron excess, and spin-orbit doublets in spherical configurations with spin-unsaturated shells are examined. The origin of the level inversion is investigated, and the following explanation offered. Unoccupied single-particle levels, from a calculation in an A-particle system, should be interpreted as levels of the (A + 1)-particle system. When the symmetry-related level, occupied in the A-particle system, is also calculated in the (A + 1)-particle system it is degenerate with or lies lower than the other. That is, when both levels are calculated in the (A + 1)-particle system, they are not inverted. It is demonstrated that the usual prescription to occupy the lowest-lying orbitals should be modified to refer to the single-particle energies calculated in the (A + 1)- or the (A - 1)-particle system. This observation is shown to provide a justification for avoiding an oscillation of occupancy between symmetry-related partners in successive iterations leading to a self-consistency. It is pointed out that two degenerate determinants arise from occupying one or the other partner of an initially degenerate pair of levels and then iterating to self-consistency. The existence of the degenerate determinants indicates the need for introducing correlations, either by mixing the two configurations or by allowing additional symmetry-breaking (resulting in a more highly deformed non-degenerate configuration). 2 figures, 3 tables, 43 references

  14. Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Riley, Kevin Eugene; Hobza, Pavel

    2012-01-01

    Roč. 33, č. 6 (2012), s. 691-694 ISSN 0192-8651 R&D Projects: GA MŠk LC512 Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : post-HF methods * molecular geometry * benchmark calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.835, year: 2012

  15. Effective convergence to complete orbital bases and to the atomic Hartree--Fock limit through systematic sequences of Gaussian primitives

    International Nuclear Information System (INIS)

    Schmidt, M.W.; Ruedenberg, K.

    1979-01-01

    Optimal starting points for expanding molecular orbitals in terms of atomic orbitals are the self-consistent-field orbitals of the free atoms and accurate information about the latter is essential for the construction of effective AO bases for molecular calculations. For expansions of atomic SCF orbitals in terms of Gaussian primitives, which are of particular interest for applications in polyatomic quantum chemistry, previous information has been limited in accuracy. In the present investigation a simple procedure is given for finding expansions of atomic self-consistent-field orbitals in terms of Gaussian primitives to arbitrarily high accuracy. The method furthermore opens the first avenue so far for approaching complete basis sets through systematic sequences of atomic orbitals

  16. Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

    International Nuclear Information System (INIS)

    Hayhurst, T.L.

    1980-05-01

    Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e., wavefunctions with radial correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: energy levels of the uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

  17. A microscopic theory of the nuclear collective motion

    International Nuclear Information System (INIS)

    Baranger, M.

    1975-01-01

    A microscopic theory of the nuclear collective model is reviewed, discussions being concentrated, mainly, on the shape motion. An adiabatic time dependent Hartree-Fock method is used. Kinetic energy using the cranking model is obtained. The generator coordinate method is discussed [pt

  18. A microscopic description of nuclear shapes

    International Nuclear Information System (INIS)

    Bonche, P.

    1987-07-01

    This talk describes recent three-dimensional self-consistent Hartree-Fock calculations. After an introduction providing the basic approximations and the different symmetries, we present an application to quadrupole deformation. We pursue with a study of octupole deformation properties of 222 Ra and 144 Ba nuclei for which states of good (positive and negative) parity are projected out. Finally we discuss an extension to the study of rotation and high-spin states with the cranked self-consistent Hartree-Fock method. As an example, the 24 Mg nucleus is studied as a function of angular momentum from ground state up to fission

  19. Quantitative evaluation of hand cranking a roller pump in a crisis management drill.

    Science.gov (United States)

    Tomizawa, Yasuko; Tokumine, Asako; Ninomiya, Shinji; Momose, Naoki; Matayoshi, Toru

    2008-01-01

    The heart-lung machines for open-heart surgery have improved over the past 50 years; they rarely break down and are almost always equipped with backup batteries. The hand-cranking procedure only becomes necessary when a pump breaks down during perfusion or after the batteries have run out. In this study, the performance of hand cranking a roller pump was quantitatively assessed by an objective method using the ECCSIM-Lite educational simulator system. A roller pump connected to an extracorporeal circuit with an oxygenator and with gravity venous drainage was used. A flow sensor unit consisting of electromagnetic sensors was used to measure arterial and venous flow rates, and a built-in pressure sensor was used to measure the water level in the reservoir. A preliminary study of continuous cranking by a team of six people was conducted as a surprise drill. This system was then used at a perfusion seminar. At the seminar, 1-min hand-cranking drills were conducted by volunteers according to a prepared scenario. The data were calculated on site and trend graphs of individual performances were given to the participants as a handout. Preliminary studies showed that each person's performance was different. Results from 1-min drills showed that good performance was not related to the number of clinical cases experienced, years of practice, or experience in hand cranking. Hand cranking to maintain the target flow rate could be achieved without practice; however, manipulating the venous return clamp requires practice. While the necessity of performing hand cranking during perfusion due to pump failure is rare, we believe that it is beneficial for perfusionists and patients to include hand-cranking practice in periodic extracorporeal circulation crisis management drills because a drill allows perfusionists to mentally rehearse the procedures should such a crisis occur.

  20. A microscopic study of the S band in the generator co-ordinate approach

    International Nuclear Information System (INIS)

    Wuest, E.; Ansari, A.

    1985-04-01

    Using particle number and spin projected cranked Hartree-Fock-Bogolubov (CHFB) wave functions in the generator co-ordinate method (GCM) with the cranking frequency as a GC the shortcomings of the usual CHFB theory are removed and the ground as well as the s band are studied simultaneously. In particular, low-spin properties of the s band are discussed for a backbending nucleus 158 Dy. (author)

  1. Unilateral Arm Crank Exercise Test for Assessing Cardiorespiratory Fitness in Individuals with Hemiparetic Stroke

    Directory of Open Access Journals (Sweden)

    Kazuaki Oyake

    2017-01-01

    Full Text Available Cardiorespiratory fitness assessment with leg cycle exercise testing may be influenced by motor impairments in the paretic lower extremity. Hence, this study examined the usefulness of a unilateral arm crank exercise test to assess cardiorespiratory fitness in individuals with stroke, including sixteen individuals with hemiparetic stroke (mean ± SD age, 56.4±7.5 years and 12 age- and sex-matched healthy controls. Participants performed the unilateral arm crank and leg cycle exercise tests to measure oxygen consumption (V˙O2 and heart rate at peak exercise. The V˙O2 at peak exercise during the unilateral arm crank exercise test was significantly lower in the stroke group than in the control group (p<0.001. In the stroke group, the heart rate at peak exercise during the unilateral arm crank exercise test did not significantly correlate with the Brunnstrom recovery stages of the lower extremity (p=0.137, whereas there was a significant correlation during the leg cycle exercise test (rho = 0.775, p<0.001. The unilateral arm crank exercise test can detect the deterioration of cardiorespiratory fitness independently of lower extremity motor impairment severity in individuals with hemiparetic stroke. This study is registered with UMIN000014733.

  2. Mathematical modelling of a hand crank generator for powering lower-limb exoskeletons

    Directory of Open Access Journals (Sweden)

    Ashish Singla

    2016-09-01

    Full Text Available With advances in technology and ageing societal concerns growing, personal care devices are gaining importance globally. One such area is lower-limb exoskeletons, used to assist persons to move around for normal daily living. Most of the commercially available assistive exoskeletons use rechargeable Li-ion batteries, which require frequent charging to meet the operational needs. Charging becomes a problem when a person relying on a mobility exoskeleton has to go outdoors for shopping or a leisure walk. Experimental data from on-going research to develop assistive mobility exoskeletons for elderly persons indicates that, the power required for exoskeletons is around 45–60 W which falls in the output range of hand-crank generators. So use of hand-crank generators as a charging source is discussed. In this work, we develop a mathematical model to investigate the potential of hand-crank devices in charging mobility exoskeletons and to give relation between input cranking speed and output charging power, and estimate the cranking time.

  3. Optimal design of planar slider-crank mechanism using teaching-learning-based optimization algorithm

    International Nuclear Information System (INIS)

    Chaudhary, Kailash; Chaudhary, Himanshu

    2015-01-01

    In this paper, a two stage optimization technique is presented for optimum design of planar slider-crank mechanism. The slider crank mechanism needs to be dynamically balanced to reduce vibrations and noise in the engine and to improve the vehicle performance. For dynamic balancing, minimization of the shaking force and the shaking moment is achieved by finding optimum mass distribution of crank and connecting rod using the equipemental system of point-masses in the first stage of the optimization. In the second stage, their shapes are synthesized systematically by closed parametric curve, i.e., cubic B-spline curve corresponding to the optimum inertial parameters found in the first stage. The multi-objective optimization problem to minimize both the shaking force and the shaking moment is solved using Teaching-learning-based optimization algorithm (TLBO) and its computational performance is compared with Genetic algorithm (GA).

  4. Optimal design of planar slider-crank mechanism using teaching-learning-based optimization algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Chaudhary, Kailash; Chaudhary, Himanshu [Malaviya National Institute of Technology, Jaipur (Malaysia)

    2015-11-15

    In this paper, a two stage optimization technique is presented for optimum design of planar slider-crank mechanism. The slider crank mechanism needs to be dynamically balanced to reduce vibrations and noise in the engine and to improve the vehicle performance. For dynamic balancing, minimization of the shaking force and the shaking moment is achieved by finding optimum mass distribution of crank and connecting rod using the equipemental system of point-masses in the first stage of the optimization. In the second stage, their shapes are synthesized systematically by closed parametric curve, i.e., cubic B-spline curve corresponding to the optimum inertial parameters found in the first stage. The multi-objective optimization problem to minimize both the shaking force and the shaking moment is solved using Teaching-learning-based optimization algorithm (TLBO) and its computational performance is compared with Genetic algorithm (GA).

  5. Engine cylinder pressure reconstruction using crank kinematics and recurrently-trained neural networks

    Science.gov (United States)

    Bennett, C.; Dunne, J. F.; Trimby, S.; Richardson, D.

    2017-02-01

    A recurrent non-linear autoregressive with exogenous input (NARX) neural network is proposed, and a suitable fully-recurrent training methodology is adapted and tuned, for reconstructing cylinder pressure in multi-cylinder IC engines using measured crank kinematics. This type of indirect sensing is important for cost effective closed-loop combustion control and for On-Board Diagnostics. The challenge addressed is to accurately predict cylinder pressure traces within the cycle under generalisation conditions: i.e. using data not previously seen by the network during training. This involves direct construction and calibration of a suitable inverse crank dynamic model, which owing to singular behaviour at top-dead-centre (TDC), has proved difficult via physical model construction, calibration, and inversion. The NARX architecture is specialised and adapted to cylinder pressure reconstruction, using a fully-recurrent training methodology which is needed because the alternatives are too slow and unreliable for practical network training on production engines. The fully-recurrent Robust Adaptive Gradient Descent (RAGD) algorithm, is tuned initially using synthesised crank kinematics, and then tested on real engine data to assess the reconstruction capability. Real data is obtained from a 1.125 l, 3-cylinder, in-line, direct injection spark ignition (DISI) engine involving synchronised measurements of crank kinematics and cylinder pressure across a range of steady-state speed and load conditions. The paper shows that a RAGD-trained NARX network using both crank velocity and crank acceleration as input information, provides fast and robust training. By using the optimum epoch identified during RAGD training, acceptably accurate cylinder pressures, and especially accurate location-of-peak-pressure, can be reconstructed robustly under generalisation conditions, making it the most practical NARX configuration and recurrent training methodology for use on production engines.

  6. Description of multi-quasiparticle bands by the tilted axis cranking model

    International Nuclear Information System (INIS)

    Frauendorf, S.

    2000-01-01

    The selfconsistent cranking approach is extended to the case of rotation about an axis which is tilted with respect to the principal axes of the deformed potential (Tilted Axis Cranking). Expressions for the energies and the intra bands electro-magnetic transition probabilities are given. The mean field solutions are interpreted in terms of quantal rotational states. The construction of the quasiparticle configurations and the elimination of spurious states is discussed. The application of the theory to high spin data is demonstrated by analyzing the multi-quasiparticle bands in the nuclides with N=102,103 and Z=71,72,73

  7. Engine Tune-Up Service. Unit 1: Battery and Cranking System. Review Exercise Book. Automotive Mechanics Curriculum.

    Science.gov (United States)

    Goodson-Roberts, Ludy; And Others

    This book of pretests and review exercises is designed to accompany the Engine Tune-Up Service Student Guide for Unit 1, Battery and Cranking System. Focus of the exercises and pretests is testing the battery and cranking system. Pretests and performance checklists are provided for each of the four performance objectives contained in the unit.…

  8. Unilateral Arm Crank Exercise Test for Assessing Cardiorespiratory Fitness in Individuals with Hemiparetic Stroke

    DEFF Research Database (Denmark)

    Oyake, Kazuaki; Yamaguchi, Tomofumi; Oda, Chihiro

    2017-01-01

    Cardiorespiratory fitness assessment with leg cycle exercise testing may be influenced by motor impairments in the paretic lower extremity. Hence, this study examined the usefulness of a unilateral arm crank exercise test to assess cardiorespiratory fitness in individuals with stroke, including s...

  9. Diagnosis of power generator sets by analyzing the crank shaft angular speed

    International Nuclear Information System (INIS)

    Desbazeille, M.

    2010-07-01

    This thesis deals with the diagnosis of a powerful 20-cylinder diesel engine which runs a generator set in a nuclear plant. The objective is to make a diagnosis by analyzing the crank shaft angular speed variations. Only combustion related faults are investigated. As the engine is very large, the first crank shaft natural modes are in the low frequencies. Torsional vibrations of the flexible crank shaft strongly complicate the analysis of the angular speed variations. Little attention has been paid to such large engines in the literature. First, a dynamical model with the assumption of a flexible crank shaft is established. The parameters of the model are optimized with the help of actual data. Then, an original automated diagnosis based on pattern recognition of the angular speed waveforms is proposed. Indeed, any faulty cylinder in combustion stroke will distort the angular speed waveform in a specific way which depends on its location with respect to nodes and anti-nodes of the modes. Reference patterns, representative of the engine conditions, are computed with the model constituting the main originality of this work. Promising results are obtained in operational phase. An experimental fuel leakage fault was correctly diagnosed, including detection and localization of the faulty cylinder and an indication of the severity of the fault. (author)

  10. Treatment of the pairing force by cranked HFB. A model of back-bending

    Energy Technology Data Exchange (ETDEWEB)

    Sorensen, R A [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

    1976-10-05

    The degenerate pairing force model, with a one-body angular momentum operator defined, is treated with the cranked HFB formalism. It is shown in detail that this treatment is accurate for all properties of states near the yrast line to order of the reciprocal of the degeneracy factor. The relevance to back-bending nuclear high-spin states is discussed.

  11. Manufacturing Process Selection of Composite Bicycle’s Crank Arm using Analytical Hierarchy Process (AHP)

    Science.gov (United States)

    Luqman, M.; Rosli, M. U.; Khor, C. Y.; Zambree, Shayfull; Jahidi, H.

    2018-03-01

    Crank arm is one of the important parts in a bicycle that is an expensive product due to the high cost of material and production process. This research is aimed to investigate the potential type of manufacturing process to fabricate composite bicycle crank arm and to describe an approach based on analytical hierarchy process (AHP) that assists decision makers or manufacturing engineers in determining the most suitable process to be employed in manufacturing of composite bicycle crank arm at the early stage of the product development process to reduce the production cost. There are four types of processes were considered, namely resin transfer molding (RTM), compression molding (CM), vacuum bag molding and filament winding (FW). The analysis ranks these four types of process for its suitability in the manufacturing of bicycle crank arm based on five main selection factors and 10 sub factors. Determining the right manufacturing process was performed based on AHP process steps. Consistency test was performed to make sure the judgements are consistent during the comparison. The results indicated that the compression molding was the most appropriate manufacturing process because it has the highest value (33.6%) among the other manufacturing processes.

  12. Effects of Pedal Speed and Crank Length on Pedaling Mechanics during Submaximal Cycling

    Science.gov (United States)

    BARRATT, PAUL RICHARD; MARTIN, JAMES C.; ELMER, STEVE J.; KORFF, THOMAS

    2016-01-01

    ABSTRACT During submaximal cycling, the neuromuscular system has the freedom to select different intermuscular coordination strategies. From both a basic science and an applied perspective, it is important to understand how the central nervous system adjusts pedaling mechanics in response to changes in pedaling conditions. Purpose To determine the effect of changes in pedal speed (a marker of muscle shortening velocity) and crank length (a marker of muscle length) on pedaling mechanics during submaximal cycling. Methods Fifteen trained cyclists performed submaximal isokinetic cycling trials (90 rpm, 240 W) using pedal speeds of 1.41 to 1.61 m·s−1 and crank lengths of 150 to 190 mm. Joint powers were calculated using inverse dynamics. Results Increases in pedal speed and crank length caused large increases knee and hip angular excursions and velocities (P 0.05). Joint moments and joint powers were less affected by changes in the independent variables, but some interesting effects and trends were observed. Most noteworthy, knee extension moments and powers tended to decrease, whereas hip extension power tended to increase with an increase in crank length. Conclusions The distribution of joint moments and powers is largely maintained across a range of pedaling conditions. The crank length induced differences in knee extension moments, and powers may represent a trade-off between the central nervous system’s attempts to simultaneously minimize muscle metabolic and mechanical stresses. These results increase our understanding of the neural and mechanical mechanisms underlying multi-joint task performance, and they have practical relevance to coaches, athletes, and clinicians. PMID:26559455

  13. Application Value of Slider-Crank Mechanism in Pick-and-Place Operation of Delta Robot

    Directory of Open Access Journals (Sweden)

    Zhe QIN

    2018-01-01

    Full Text Available By absorbing the advantages of the rotary-driven Delta robot and linear-driven Delta robot, a Delta robot for pick-and-place operation that forms a crank-slider at the drive joint is designed.To take the most common gate shaped curve in Cartesian space as the motion trail of robotic pick-and-place operation, according to the kinematics inverse solution theory of Delta robot, this thesis mainly solves the output angular velocity of robot-driven joint. Establishing the static transfer mathematical model and solving the forced condition of driving joint. The simulation analysis show that after the upper slider-crank mechanism is connected to the driving joint, the angular velocity of the driving joint changes suddenly, which caused a rigid impact on the robot in the picking and releasing operation, though the force of the driving joint can be made smaller.

  14. Comparison with Tilted Axis Cranking and particle rotor model for triaxial nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Ohtsubo, Shin-ichi; Shimizu, Yoshifumi R [Kyushu Univ., Fukuoka (Japan). Dept. of Physics

    1998-03-01

    An extension of the cranking model in such a way to allow a rotation axis to deviate from the principal axes of the deformed mean-field is a promising tool for the spectroscopic study of rapidly rotating nuclei. We have applied such a `Tilted Axis Cranking` (TAC) method to a simple system of one-quasiparticle coupled to a triaxial rotor and compared it with a particle-rotor coupling calculation in order to check whether the spin-orientation degrees of freedom can be well described within the mean-field approximation. The result shows that the TAC method gives a good approximation to observable quantities and it is a suitable method to understand the dynamical interplay between the collective and single-particle angular momenta. (author)

  15. Comprehensive 3D-elastohydrodynamic simulation of hermetic compressor crank drive

    Science.gov (United States)

    Posch, S.; Hopfgartner, J.; Berger, E.; Zuber, B.; Almbauer, R.; Schöllauf, P.

    2017-08-01

    Mechanical, electrical and thermodynamic losses form the major loss mechanisms of hermetic compressors for refrigeration application. The present work deals with the investigation of the mechanical losses of a hermetic compressor crank drive. Focus is on 3d-elastohydrodynamic (EHD) modelling of the journal bearings, piston-liner contact and piston secondary motion in combination with multi-body and structural dynamics of the crank drive elements. A detailed description of the model development within the commercial software AVL EXCITE Power Unit is given in the work. The model is used to create a comprehensive analysis of the mechanical losses of a hermetic compressor. Further on, a parametric study concerning oil viscosity and compressor speed is carried out which shows the possibilities of the usage of the model in the development process of hermetic compressors for refrigeration application. Additionally, the usage of the results in an overall thermal network for the determination of the thermal compressor behaviour is discussed.

  16. Spin alignment and collective moment of inertia of the basic rotational band in the cranking model

    International Nuclear Information System (INIS)

    Tanaka, Yoshihide

    1982-01-01

    By making an attempt to separate the intrinsic particle and collective rotational motions in the cranking model, the spin alignment and the collective moment of inertia characterizing the basic rotational bands are defined, and are investigated by using a simple i sub(13/2) shell model. The result of the calculation indicates that the collective moment of inertia decreases under the presence of the quasiparticles which are responsible for the increase of the spin alignment of the band. (author)

  17. -Error Estimates of the Extrapolated Crank-Nicolson Discontinuous Galerkin Approximations for Nonlinear Sobolev Equations

    Directory of Open Access Journals (Sweden)

    Lee HyunYoung

    2010-01-01

    Full Text Available We analyze discontinuous Galerkin methods with penalty terms, namely, symmetric interior penalty Galerkin methods, to solve nonlinear Sobolev equations. We construct finite element spaces on which we develop fully discrete approximations using extrapolated Crank-Nicolson method. We adopt an appropriate elliptic-type projection, which leads to optimal error estimates of discontinuous Galerkin approximations in both spatial direction and temporal direction.

  18. The Nonlinear Behavior of Vibrational Conveyers with Single-Mass Crank-and-Rod Exciters

    Directory of Open Access Journals (Sweden)

    G. Füsun Alışverişçi

    2012-01-01

    Full Text Available The single-mass, crank-and-rod exciters vibrational conveyers have a trough supported on elastic stands which are rigidly fastened to the trough and a supporting frame. The trough is oscillated by a common crank drive. This vibration causes the load to move forward and upward. The moving loads jump periodically and move forward with relatively small vibration. The movement is strictly related to vibrational parameters. This is applicable in laboratory conditions in the industry which accommodate a few grams of loads, up to those that accommodate tons of loading capacity. In this study I explore the transitional behavior across resonance, during the starting of a single degree of freedom vibratory system excited by crank-and-rod. A loaded vibratory conveyor is more safe to start than an empty one. Vibrational conveyers with cubic nonlinear spring and ideal vibration exciter have been analyzed analytically for primary and secondary resonance by the Method of Multiple Scales, and numerically. The approximate analytical results obtained in this study have been compared with the numerical results and have been found to be well matched.

  19. PENENTUAN HARGA OPSI SAHAM DENGAN MENGGUNAKAN METODE BEDA HINGGA CRANK-NICHOLSON (C-N

    Directory of Open Access Journals (Sweden)

    OKI TJANDRA SURYA KURNIAWAN

    2012-09-01

    Full Text Available An option is a contract to buy or sell a specific financial product officially known as the option's underlying instrument. For equity options, the underlying instrument is a stock or similar product. An option establishes a specific price, called the strike price, at which the contract may be exercised, and it has an expiration date. Options come in two varieties, calls and puts.  The right to buy a stock at a specific price is called a call and the right to sell a stock at a specific price is called a put.  To price an option one may use Black-Scholes formula which is solved analytically and numerically. In this project numerical solution using Crank-Nicolson finite difference method is demonstrated. The purpose of this project is to study how Crank-Nicolson different from explicit and implicit methods. The result shows that Crank-Nicolson method gives higher prices than explicit and implicit methods. In terms of calculation, explicit method  is much simpler than the other two methods.

  20. Oxygen Uptake Kinetics Is Slower in Swimming Than Arm Cranking and Cycling during Heavy Intensity

    Science.gov (United States)

    Sousa, Ana; Borrani, Fabio; Rodríguez, Ferran A.; Millet, Grégoire P.

    2017-01-01

    Oxygen uptake (V·O2) kinetics has been reported to be influenced by the activity mode. However, only few studies have compared V·O2 kinetics between activities in the same subjects in which they were equally trained. Therefore, this study compared the V·O2 kinetics response to swimming, arm cranking, and cycling within the same group of subjects within the heavy exercise intensity domain. Ten trained male triathletes (age 23.2 ± 4.5 years; height 180.8 ± 8.3 cm; weight 72.3 ± 6.6 kg) completed an incremental test to exhaustion and a 6-min heavy constant-load test in the three exercise modes in random order. Gas exchange was measured by a breath-by-breath analyzer and the on-transient V·O2 kinetics was modeled using bi-exponential functions. V·O2peak was higher in cycling (65.6 ± 4.0 ml·kg−1·min−1) than in arm cranking or swimming (48.7 ± 8.0 and 53.0 ± 6.7 ml·kg−1·min−1; P kinetics were slower in swimming (τ1 = 31.7 ± 6.2 s) than in arm cranking (19.3 ± 4.2 s; P = 0.001) and cycling (12.4 ± 3.7 s; P = 0.001). The amplitude of the primary component was lower in both arm cranking and swimming (21.9 ± 4.7 and 28.4 ± 5.1 ml·kg−1·min−1) compared with cycling (39.4 ± 4.1 ml·kg−1·min−1; P = 0.001). Although the gain of the primary component was higher in arm cranking compared with cycling (15.3 ± 4.2 and 10.7 ± 1.3 ml·min−1·W−1; P = 0.02), the slow component amplitude, in both absolute and relative terms, did not differ between exercise modes. The slower V·O2 kinetics during heavy-intensity swimming is exercise-mode dependent. Besides differences in muscle mass and greater type II muscle fibers recruitment, the horizontal position adopted and the involvement of trunk and lower-body stabilizing muscles could be additional mechanisms that explain the differences between exercise modalities. PMID:28919863

  1. Influence of quadrupole pairing on backbending

    International Nuclear Information System (INIS)

    Faessler, A.; Wakai, M.

    1978-01-01

    The backbending phenomenon is attributed to the Coriolis antipairing and the rotational alignment effects. We can consider both effects simultaneously by applying the cranked Hartree-Fock-Bogoliubov theory to the description of the rotational motion of nuclei. In usual treatments of the backbending, however, only the monopole pairing force is considered and pairing forces of other types are neglected. This may be the main reason for starting of the backbending at too small total angular momentum in theoretical results. (orig.) [de

  2. RPA method based on the self-consistent cranking model for 168Er and 158Dy

    International Nuclear Information System (INIS)

    Kvasil, J.; Cwiok, S.; Chariev, M.M.; Choriev, B.

    1983-01-01

    The low-lying nuclear states in 168 Er and 158 Dy are analysed within the random phase approximation (RPA) method based on the self-consistent cranking model (SCCM). The moment of inertia, the value of chemical potential, and the strength constant k 1 have been obtained from the symmetry condition. The pairing strength constants Gsub(tau) have been determined from the experimental values of neutron and proton pairing energies for nonrotating nuclei. A quite good agreement with experimental energies of states with positive parity was obtained without introducing the two-phonon vibrational states

  3. Iterated Crank-Nicolson method for hyperbolic and parabolic equations in numerical relativity

    International Nuclear Information System (INIS)

    Leiler, Gregor; Rezzolla, Luciano

    2006-01-01

    The iterated Crank-Nicolson is a predictor-corrector algorithm commonly used in numerical relativity for the solution of both hyperbolic and parabolic partial differential equations. We here extend the recent work on the stability of this scheme for hyperbolic equations by investigating the properties when the average between the predicted and corrected values is made with unequal weights and when the scheme is applied to a parabolic equation. We also propose a variant of the scheme in which the coefficients in the averages are swapped between two corrections leading to systematically larger amplification factors and to a smaller numerical dispersion

  4. Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

    DEFF Research Database (Denmark)

    Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth

    2002-01-01

    A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained...

  5. Natural excitation orbitals from linear response theories : Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

    NARCIS (Netherlands)

    Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2017-01-01

    Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In

  6. Self-consistent embedded-cluster calculations of the electronic structure of alkaline earth fluorides in the Hartree-Fock-Slater approximation

    International Nuclear Information System (INIS)

    Amaral, N.C.; Maffeo, B.; Guenzburger, D.J.R.

    1982-01-01

    Molecular orbitals calculations were performed for clusters representing the CaF 2 , SrF 2 and BaF 2 ionic crystals. The discrete variational method was employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of neighbour ions in the infinite crystal. The results obtained were used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons were made with existing band structure calculations. (Author) [pt

  7. Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler: A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)

    2016-12-01

    Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).

  8. Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories

    DEFF Research Database (Denmark)

    Kjærgaard, Thomas; Jørgensen, Poul; Thorvaldsen, Andreas

    2009-01-01

    A Lagrangian approach has been used to derive gauge-origin independent expressions for two properties that rationalize magneto-optical activity, namely the Verdet constant V(ω) of the Faraday effect and the B term of magnetic circular dichroism. The approach is expressed in terms of an atomic-orb...

  9. Dynamic model of Stirling engine crank mechanism with connected electric generator

    Directory of Open Access Journals (Sweden)

    Vlach R.

    2009-06-01

    Full Text Available This paper treats of a numerical dynamic model of Stirling engine crank mechanism. The model is included in the complex model of combined heat and power unit. The unit is composed of the Stirling engine and of attached three-phase synchronous generator. This generator should start the Stirling engine in motor mode as well. It is necessary to combine the crank shaft dynamic model and the complete thermal model of Stirling engine for simulations and analyses of engine run. Our aim is to create a dynamics model which takes into account the parameters of crankshaft, piston rods, pistons, and attached generator. For unit working, the electro-mechanical behaviour of generator is also important. That is why we experimentally verified the parameters of generator. The measured characteristics are used in a complex model of heat and power unit. Moreover, it is also possible to determine the Stirling engine torque by the help of these electro-mechanical characteristics. These values can be used e. g. for determination of optimal engine working point or for unit control.

  10. Synthesis of Cu(In,Ga)Se{sub 2} crystals using a crank ball mill

    Energy Technology Data Exchange (ETDEWEB)

    Yamada, Suzuka; Noji, Hideki; Akaki, Yoji [Miyakonojo National College of Technology, 473-1 Yoshio, Miyakonojo Miyazaki 885-8567 (Japan); Okamoto, Tomoichiro [Nagaoka University of Technology, 1603-1 Kamitomioka, Nagaoka, Niigata 940-2188 (Japan)

    2015-06-15

    Cu(In,Ga)Se{sub 2} (CIGS) crystals were synthesized by a mechanochemical (MC) process using a crank ball mill. The molar ratios of starting materials were Cu:In:Ga:Se=1:1-x:x:2 (0≤x≤1) and Cu:In:Ga:Se=1:0.7:0.3:y (2≤y≤3). The reaction time reduced with decreasing Se and Ga molar ratios. The collection rate decreased with longer reaction times. From XRD patterns, we confirmed that the CuInSe{sub 2} and/or CuGaSe{sub 2}crystals were successfully grown when the powders reacted. Although the crystals grown with a selenium molar ration of 2 were Se-poor, those grown at a molar ratio of 3 were Se-rich. When Se increasing molar ratio, Cu, In, and Ga were away from the stoichiometric. With a molar ratio of Cu:In:Ga:Se=1:0.7:0.3:2.5∝2.7, their composition became stoichiometric. Crystal morphology was varied. CIGS crystals were thus successfully synthesized using a crank ball mill. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. CRank: A Credit Assessment Model in C2C e-Commerce

    Science.gov (United States)

    Zhang, Zhiqiang; Xie, Xiaoqin; Pan, Haiwei; Han, Qilong

    An increasing number of consumers not only purchase but also resell merchandise through C2C web sites. One of the greatest concerns for the netizens is the lacking of a fair credit assessment system. Trust and trustworthiness are crucial to the survival of online markets. Reputation systems that rely on feedback from traders help to sustain the trust. And reputation systems provide one of the ways of building trusts online. In this chapter, we investigate a credit assessment model, CRank, for the members in the context of e-market systems, such as Alibaba, eBay, to solve such problem as how to choose a credible business partner when the customer wants to purchase some products from the Internet. CRank makes use of feedback profile made up of ranks from other users as well as an overall feedback rating for the user based on the idea of PageRank. This model can be used to build a trustable relation network among business participants.

  12. Seniority structure of the cranked shell model wave function and the pairing phase transition

    International Nuclear Information System (INIS)

    Wu, C.S.; Zeng, J.Y.; Center of Theoretical Physics, China Center of Advanced Science and Technology

    1989-01-01

    The accurate solutions to the low-lying eigenstates of the cranked shell model Hamiltonian are obtained by the particle-number-conserving treatment, in which a many-particle configuration truncation is adopted instead of the conventional single-particle level truncation. The variation of the seniority structures of low-lying eigenstates with rotational frequency ω is analyzed. The gap parameter of the yrast band decreases with ω very slowly, though the seniority structure has undergone a great change. It is suggested to use the seniority structure to indicate the possible pairing phase transition from a superconducting state to a normal state. The important blocking effects on the low-lying eigenstates are discussed

  13. Wheels, Cranks, and Cams: An Animated Spreadsheet-Based Mathematical Model of a Four-Stroke Engine.

    Science.gov (United States)

    Callender, J. T.; Jackson, R.

    1998-01-01

    Analyzes the mathematics of rotational and translational motion and how one can influence the other in the context of cams and cranks. Describes how the individual components can be brought together to simulate a four-stroke engine and how the engine animates again using the same simple macro. (Author/ASK)

  14. Arm cranking versus wheelchair propulsion for testing aerobic fitness in children with spina bifida who are wheelchair dependent.

    Science.gov (United States)

    Bloemen, Manon A T; de Groot, Janke F; Backx, Frank J G; Westerveld, Rosalyne A; Takken, Tim

    2015-05-01

    To determine the best test performance and feasibility using a Graded Arm Cranking Test vs a Graded Wheelchair Propulsion Test in young people with spina bifida who use a wheelchair, and to determine the reliability of the best test. Validity and reliability study. Young people with spina bifida who use a wheelchair. Physiological responses were measured during a Graded Arm Cranking Test and a Graded Wheelchair Propulsion Test using a heart rate monitor and calibrated mobile gas analysis system (Cortex Metamax). For validity, peak oxygen uptake (VO2peak) and peak heart rate (HRpeak) were compared using paired t-tests. For reliability, the intra-class correlation coefficients, standard error of measurement, and standard detectable change were calculated. VO2peak and HRpeak were higher during wheelchair propulsion compared with arm cranking (23.1 vs 19.5 ml/kg/min, p = 0.11; 165 vs 150 beats/min, p propulsion showed high intra-class correlation coefficients (ICCs) for both VO2peak (ICC = 0.93) and HRpeak (ICC = 0.90). This pilot study shows higher HRpeak and a tendency to higher VO2peak in young people with spina bifida who are using a wheelchair when tested during wheelchair propulsion compared with arm cranking. Wheelchair propulsion showed good reliability. We recommend performing a wheelchair propulsion test for aerobic fitness testing in this population.

  15. Arm cranking versus wheelchair propulsion for testing aerobic fitness in children with spina bifida who are wheelchair dependent

    NARCIS (Netherlands)

    Bloemen, Manon A T; De Groot, Janke F.; Backx, FJG; Westerveld, Rosalyne A.; Takken, Tim

    2015-01-01

    Objective: To determine the best test performance and feasibility using a Graded Arm Cranking Test vs a Graded Wheelchair Propulsion Test in young people with spina bifida who use a wheelchair, and to determine the reliability of the best test. Design: Validity and reliability study. Subjects: Young

  16. Arm cranking versus wheelchair propulsion for testing aerobic fitness in children with spina bifida who are wheelchair dependent.

    NARCIS (Netherlands)

    Bloemen, M.A.T.; Groot, J.F. de; Backx, F.J.G.; Westerveld, R.A.; Takken, T.

    2015-01-01

    OBJECTIVE: To determine the best test performance and feasibility using a Graded Arm Cranking Test vs a Graded Wheelchair Propulsion Test in young people with spina bifida who use a wheelchair, and to determine the reliability of the best test. DESIGN: Validity and reliability study. SUBJECTS: Young

  17. The role of cranking frequency in the generation of angular momentum in isospin formalism for nuclei around A=90

    International Nuclear Information System (INIS)

    Mohamed Akbar, A.; Veeraraghavan, S.; Arunachalam, N.

    1998-01-01

    The role of cranking frequency in hot rotating deformed nuclei has been studied with reference to the extraction of several nuclear parameters. In this work, the angular momentum degree of freedom is included in the isospin formalism using statistical theory of hot deformed nuclei

  18. Effects of Structural Deformations of the Crank-Slider Mechanism on the Estimation of the Instantaneous Engine Friction Torque

    Science.gov (United States)

    CHALHOUB, N. G.; NEHME, H.; HENEIN, N. A.; BRYZIK, W.

    1999-07-01

    The focus on the current study is to assess the effects of structural deformations of the crankshaft/connecting-rod/piston mechanism on the computation of the instantaneous engine friction torque. This study is performed in a fully controlled environment in order to isolate the effects of structural deformations from those of measurement errors or noise interference. Therefore, a detailed model, accounting for the rigid and flexible motions of the crank-slider mechanism and including engine component friction formulations, is considered in this study. The model is used as a test bed to generate the engine friction torque,Tfa, and to predict the rigid and flexible motions of the system in response to the cylinder gas pressure. The torsional vibrations and the rigid body angular velocity of the crankshaft, as predicted by the detailed model of the crank-slider mechanism, are used along with the engine load torque and the cylinder gas pressure in the (P-ω) method to estimate the engine friction torque,Tfe. This method is well suited for the purpose of this study because its formulation is based on the rigid body model of the crank-slider mechanism. The digital simulation results demonstrate that the exclusion of the structural deformations of the crank-slider mechanism from the formulation of the (P-ω) method leads to an overestimation of the engine friction torque near the top-dead-center (TDC) position of the piston under firing conditions. Moreover, for the remainder of the engine cycle, the estimated friction torque exhibits large oscillations and takes on positive numerical values as if it is inducing energy into the system. Thus, the adverse effects of structural deformations of the crank-slider mechanism on the estimation of the engine friction torque greatly differ in their nature from one phase of the engine cycle to another.

  19. A systematic study of the octupole correlations in the lanthanides with realistic forces

    International Nuclear Information System (INIS)

    Egido, J.L.; Robledo, L.M.

    1992-01-01

    We have performed a systematic study of the octupole degree of freedom in the nuclei 140 Ba, 142-150 deg Ce, 144-152 Nd and 146-154 Sm. The static properties (ground state deformations, energy gaps, dipole moments, etc.) have been analyzed within the Hartree-Fock plus BCS approximation (HFBCS); for the dynamical ones (energy splittings, transition probabilities, etc.) the adiabatic time-dependent Hartree-Fock plus zero point energy in the cranking approximation (ATDHF+ZPE) has been applied. In both approximations the realistic density-dependent Gogny force has been used. In our parameter-free calculations we are able to describe very well the whole experimental systematic of energy splittings and B(E1), among others. The flatness of the whole experimental systematic of energy splittings and B(E1), among others. The flatness of the potential energy of some nuclei makes the mean field approach unreliable for such nuclei. (orig.)

  20. Fourth-order numerical solutions of diffusion equation by using SOR method with Crank-Nicolson approach

    Science.gov (United States)

    Muhiddin, F. A.; Sulaiman, J.

    2017-09-01

    The aim of this paper is to investigate the effectiveness of the Successive Over-Relaxation (SOR) iterative method by using the fourth-order Crank-Nicolson (CN) discretization scheme to derive a five-point Crank-Nicolson approximation equation in order to solve diffusion equation. From this approximation equation, clearly, it can be shown that corresponding system of five-point approximation equations can be generated and then solved iteratively. In order to access the performance results of the proposed iterative method with the fourth-order CN scheme, another point iterative method which is Gauss-Seidel (GS), also presented as a reference method. Finally the numerical results obtained from the use of the fourth-order CN discretization scheme, it can be pointed out that the SOR iterative method is superior in terms of number of iterations, execution time, and maximum absolute error.

  1. CRANK-PISTON MODEL OF INTERNAL COMBUSTION ENGINE USING CAD/CAM/CAE IN THE MSC ADAMS

    Directory of Open Access Journals (Sweden)

    Michał BIAŁY

    2017-03-01

    Full Text Available The article presents the modeling and simulation of the crank-piston model of internal combustion engine. The object of the research was the engine of the vehicle from the B segment. The individual elements of the gasoline engine were digitizing using the process of reverse engineering. After converting the geometry, assembling was imported to MSC Adams software. The crank-piston system was specified by boundary conditions of piston forces applied on the pistons crowns. This force was obtain from the cylinder pressure recorded during the tests, that were carried out on a chassis dynamometer. The simulation studies allowed t determine the load distribution in a dynamic state for the selected kinematic pairs.

  2. Ergogenic effects of caffeine and sodium bicarbonate supplementation on intermittent exercise performance preceded by intense arm cranking exercise

    DEFF Research Database (Denmark)

    Marriott, Matthaus; Krustrup, Peter; Mohr, Magni

    2015-01-01

    BACKGROUND: Caffeine and sodium bicarbonate ingestion have been suggested to improve high-intensity intermittent exercise, but it is unclear if these ergogenic substances affect performance under provoked metabolic acidification. To study the effects of caffeine and sodium bicarbonate on intense...... to CAF and PLA, while no difference in heart rate was observed between trials. CONCLUSIONS: Caffeine and sodium bicarbonate administration improved Yo-Yo IR2 performance and lowered perceived exertion after intense arm cranking exercise, with greater overall effects of sodium bicarbonate intake....... intermittent exercise performance and metabolic markers under exercise-induced acidification, intense arm-cranking exercise was performed prior to intense intermittent running after intake of placebo, caffeine and sodium bicarbonate. METHODS: Male team-sports athletes (n = 12) ingested sodium bicarbonate (Na...

  3. Effects of cyclic mean pressure of helium gas on performance of integral crank driven stirling cryocooler

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Yong Ju; Ko, Jun Seok; Kim, Hyo Bong; Park, Seong Je [Korea Institute of Machinery and Materials, Changwon (Korea, Republic of)

    2016-09-15

    An integral crank driven Stirling cryocooler is solidly based on concepts of direct IR detector mounting on the cryocooler's cold finger, and the integral construction of the cryocooler and Dewar envelope. Performance factors of the cryocooler depend on operating conditions of the cryocooler such as a cyclic mean pressure of the working fluid, a rotational speed of driving mechanism, a thermal environment, a targeted operation temperature and etc.. At given charging condition of helium gas, the cyclic mean pressure of helium gas in the cryocooler changes with temperatures of the cold end and the environment. In this study, effects of the cyclic mean pressure of helium gas on performances of the Stirling cryocooler were investigated by numerical analyses using the Sage software. The simulation model takes into account thermodynamic losses due to an inefficiency of regenerator, a pressure drop, a shuttle heat transfer and solid conductions. Simulations are performed for the performance variation according to the cyclic mean pressure induced by the temperature of the cold end and the environment. This paper presents P-V works in the compression and expansion space, cooling capacity, contribution of losses in the expansion space.

  4. Characterization and performance evaluation of a vertical seismic isolator using link and crank mechanism

    International Nuclear Information System (INIS)

    Tsujiuchi, N; Ito, A; Sekiya, Y; Nan, C; Yasuda, M

    2016-01-01

    In recent years, various seismic isolators have been developed to prevent earthquake damage to valuable art and other rare objects. Many seismic isolators only defend against horizontal motions, which are the usual cause of falling objects. However, the development of a seismic isolator designed for vertical vibration is necessary since such great vertical vibration earthquakes as the 2004 Niigata Prefecture Chuetsu Earthquake have occurred, and their increased height characteristics are undesirable. In this study, we developed a vertical seismic isolator that can be installed at a lower height and can support loads using a horizontal spring without requiring a vertical spring. It has a mechanism that combines links and cranks. The dynamic model was proposed and the frequency characteristics were simulated when the sine waves were the input. Shaking tests were also performed. The experimental value of the natural frequency was 0.57 Hz, and the theoretical values of the frequency characteristics were close to the experimental values. In addition, we verified this vertical seismic isolator's performance through shaking tests and simulation for typical seismic waves in Japan. We verified the seismic isolation's performance from the experimental result because the average reduction rate of the acceleration was 0.21. (paper)

  5. Effects of cyclic mean pressure of helium gas on performance of integral crank driven stirling cryocooler

    International Nuclear Information System (INIS)

    Hong, Yong Ju; Ko, Jun Seok; Kim, Hyo Bong; Park, Seong Je

    2016-01-01

    An integral crank driven Stirling cryocooler is solidly based on concepts of direct IR detector mounting on the cryocooler's cold finger, and the integral construction of the cryocooler and Dewar envelope. Performance factors of the cryocooler depend on operating conditions of the cryocooler such as a cyclic mean pressure of the working fluid, a rotational speed of driving mechanism, a thermal environment, a targeted operation temperature and etc.. At given charging condition of helium gas, the cyclic mean pressure of helium gas in the cryocooler changes with temperatures of the cold end and the environment. In this study, effects of the cyclic mean pressure of helium gas on performances of the Stirling cryocooler were investigated by numerical analyses using the Sage software. The simulation model takes into account thermodynamic losses due to an inefficiency of regenerator, a pressure drop, a shuttle heat transfer and solid conductions. Simulations are performed for the performance variation according to the cyclic mean pressure induced by the temperature of the cold end and the environment. This paper presents P-V works in the compression and expansion space, cooling capacity, contribution of losses in the expansion space

  6. Experimental study of flow field distribution over a generic cranked double delta wing

    Directory of Open Access Journals (Sweden)

    Mojtaba Dehghan Manshadi

    2016-10-01

    Full Text Available The flow fields over a generic cranked double delta wing were investigated. Pressure and velocity distributions were obtained using a Pitot tube and a hot wire anemometer. Two different leading edge shapes, namely “sharp” and “round”, were applied to the wing. The wing had two sweep angles of 55° and 30°. The experiments were conducted in a closed circuit wind tunnel at velocity 20 m/s and angles of attack of 5°–20° with the step of 5°. The Reynolds number of the model was about 2 × 105 according to the root chord. A dual vortex structure was formed above the wing surface. A pressure drop occurred at the vortex core and the root mean square of the measured velocity increased at the core of the vortices, reflecting the instability of the flow in that region. The magnitude of power spectral density increased strongly in spanwise direction and had the maximum value at the vortex core. By increasing the angle of attack, the pressure drop increased and the vortices became wider; the vortices moved inboard along the wing, and away from the surface; the flow separation was initiated from the outer portion of the wing and developed to its inner part. The vortices of the wing of the sharp leading edge were stronger than those of the round one.

  7. Systematically too low values of the cranking model collective inertia parameters

    International Nuclear Information System (INIS)

    Dudek, I.; Dudek, W.; Lukasiak-Ruchowska, E.; Skalski, I.

    1980-01-01

    Deformed Nilsson and Woods-Saxon potentials were employed for generating single particle states used henceforth for calculating the inertia tensor (cranking model and monopole pairing) and the collective energy surfaces (Strutinsky method). The deformation was parametrized in terms of quadrupole and hexadecapole degrees of freedom. The classical energy expression obtained from the inertia tensor and energy surfaces was quantized and the resulting stationary Schroedinger equation was solved using the approximate method. The second Isup(π) = 0 + 2 collective level energies were calculated for the Rare Earth and Actinide nuclei and the results compared with the experimental data. The vibrational level energies agree with the experimental ones much better for spherical nuclei for both single particle potentials; the discrepancies for deformed nuclei overestimate the experimental results by roughly a factor of two. It is argued that coupling of the axially symmetric quadrupole degrees of freedom to non-axial and hexadecapole ones does not affect the conclusions about systematically too low mass parameter values. The alternative explanation of the systematic deviations from the 0 + 2 level energies could be a systematically too high stiffness of the energy surfaces obrained with the Strutinsky method. (orig.)

  8. L2-Error Estimates of the Extrapolated Crank-Nicolson Discontinuous Galerkin Approximations for Nonlinear Sobolev Equations

    Directory of Open Access Journals (Sweden)

    Hyun Young Lee

    2010-01-01

    Full Text Available We analyze discontinuous Galerkin methods with penalty terms, namely, symmetric interior penalty Galerkin methods, to solve nonlinear Sobolev equations. We construct finite element spaces on which we develop fully discrete approximations using extrapolated Crank-Nicolson method. We adopt an appropriate elliptic-type projection, which leads to optimal ℓ∞(L2 error estimates of discontinuous Galerkin approximations in both spatial direction and temporal direction.

  9. Influence of Arm-cranking on Changes in Plasma CK Activity after High Force Eccentric Exercise of the Elbow Flexors

    OpenAIRE

    Kazunori, NOSAKA; Kei, SAKAMOTO; Mike, NEWTON; Exercise and Sports Science, Graduate School of Integrated Science, Yokohama City University:School of Biomedical and Sports Science, Edith Cowan University; Exercise and Sports Science, Graduate School of Integrated Science, Yokohama City University; School of Biomedical and Sports Science, Edith Cowan University

    2002-01-01

    It was hypothesized that the time course of changes in plasma creatine kinase (CK) activity following eccentric exercise was influenced by rhythmical muscle contractions performed after eccentric exercise. This study examined whether arm-cranking (AC) alters the time course of changes in plasma creatine kinase (CK) activity after eccentric exercise of the elbow flexors (ECC). Six male students performed two bouts of ECC separated by 3 weeks, and AC (25watts, 2-hours) was performed immediately...

  10. A rule-based phase control methodology for a slider-crank wave energy converter power take-off system

    Energy Technology Data Exchange (ETDEWEB)

    Sang, Yuanrui; Karayaka, H. Bora; Yan, Yanjun; Zhang, James Z.; Bogucki, Darek; Yu, Yi-Hsiang

    2017-09-01

    The slider crank is a proven mechanical linkage system with a long history of successful applications, and the slider-crank ocean wave energy converter (WEC) is a type of WEC that converts linear motion into rotation. This paper presents a control algorithm for a slider-crank WEC. In this study, a time-domain hydrodynamic analysis is adopted, and an AC synchronous machine is used in the power take-off system to achieve relatively high system performance. Also, a rule-based phase control strategy is applied to maximize energy extraction, making the system suitable for not only regular sinusoidal waves but also irregular waves. Simulations are carried out under regular sinusoidal wave and synthetically produced irregular wave conditions; performance validations are also presented with high-precision, real ocean wave surface elevation data. The influences of significant wave height, and peak period upon energy extraction of the system are studied. Energy extraction results using the proposed method are compared to those of the passive loading and complex conjugate control strategies; results show that the level of energy extraction is between those of the passive loading and complex conjugate control strategies, and the suboptimal nature of this control strategy is verified.

  11. Effect of chain wheel shape on crank torque, freely chosen pedal rate, and physiological responses during submaximal cycling

    DEFF Research Database (Denmark)

    Hansen, Ernst Albin; Jensen, Kurt; Hallen, Jostein

    2009-01-01

    at preset pedal rates as well as resulting in lower pedal rate and metabolic response at freely chosen pedal rate. Ten trained cyclists (mean+/-SD: 27+/-3 years of age, 182+/-4 cm tall, 77.5+/-7.0 kg of body mass, and peak oxygen uptake of 61.7+/-4.4 ml kg(-1) min(-1)) cycled with a Biopace and a circular...... chain wheel at 180 W at 65 and 90 rpm for recording of crank torque profiles, and at their freely chosen pedal rate for recording of pedal rate and metabolic response, including oxygen uptake and blood lactate concentration. Crank torque profiles were similar between the two chain wheels during cycling...... at preset pedal rates. During cycling at the freely chosen pedal rate (being 93+/-6 and 93+/-4 rpm for the Biopace and circular chain wheel, respectively), blood lactate concentration was significantly different between the two chain wheels, being on average 0.2 mmol l(-1) lower with the Biopace chain wheel...

  12. A Direct Kinematics Problem Solution for the Three-degree-of-freedom Parallel Structure Manipulator Based on Crank Mechanism

    Directory of Open Access Journals (Sweden)

    V. N. Paschenko

    2015-01-01

    Full Text Available The paper describes a mechanism representing a kind of mechanisms of parallel kinematics with three degrees of freedom based on the crank mechanism. This mechanism consists of two platforms, namely: the lower fixed and the upper movable. The upper platform is connected to the lower one by six movable elements, three of which are rods attached to the bases by means of spherical joints, and another three have a crank structure.The paper shows an approach to the solution of a direct task of kinematics based on mathematical modeling. The inverse problem of kinematics is formulated as follows: at specified angles of rotation drive (the values of generalized coordinates to determine the position of the top mobile platform.To solve this problem has been used a mathematical model describing the proposed system. On the basis of the constructed model were made the necessary calculations that allowed us using the values of crank angles connected with the engines to determine the position of the platform in space. To solve the problem we used the method of virtual points to reduce the number of equations and unknowns, which determine the position of the upper platform in space, at a crucial system from eighteen to nine, thus simplifying the solution.To check the solution correctness was carried out numerical experiment. Each generalized coordinate took on values in the range from -30 ° to 30 °; for them a direct positional problem was solved, and its result was inserted, as initial data, in the previous solved and proven inverse problem on the position of the platform under study.The paper presents comparative results of measurements with the calculated values of the generalized coordinates and draws the appropriate conclusions, that this model is in good compliance with the results observed in practice. One of the distinctive features of the proposed approach is that rotation angles of engines are used as the generalized coordinates. This allowed us

  13. Superdeformed bands of odd nuclei in A=190 region in the quasiparticle picture

    International Nuclear Information System (INIS)

    Terasaki, J.; Flocard, H.; Heenen, P.H.; Bonche, P.

    1996-07-01

    Properties of the superdeformed (SD) bands of 195 Pb and 193 Hg have been studied by the cranked Hartree-Fock-Bogoliubov method. The calculations reproduce the flat behavior of the dynamical moment of inertia of two of the SD bands of 195 Pb measured recently. Possible configuration assignments for the observed bands 3 and 4 of 195 Pb are discussed. The two interacting SD bands of 193 Hg have also been calculated. The analysis confirms the superiority of a density-dependent pairing force over a seniority pairing interaction. (author)

  14. Microscopic descriptions of collective SD bands in the A=190 mass region with the Gogny force

    International Nuclear Information System (INIS)

    Girod, M.

    1997-01-01

    In the framework of microscopic models, we present two methods for describing superdeformed (SD) band properties. The first one is the cranked Hartree-Fock-Bogolyubov (HFB) method, without and with inclusion of particle number projection. The second one is the Gaussian overlap approximation to the generator coordinate method (GCM+GOA) with which we treat the five quadrupole collective coordinates. Both methods use the Gogny force. Moments of inertia and excitation energies of SD bands are calculated and compared with experimental results. (orig.). With 1 fig

  15. Toroidal high-spin isomers in the nucleus 304120

    Science.gov (United States)

    Staszczak, A.; Wong, Cheuk-Yin; Kosior, A.

    2017-05-01

    Background: Strongly deformed oblate superheavy nuclei form an intriguing region where the toroidal nuclear structures may bifurcate from the oblate spheroidal shape. The bifurcation may be facilitated when the nucleus is endowed with a large angular moment about the symmetry axis with I =Iz . The toroidal high-K isomeric states at their local energy minima can be theoretically predicted using the cranked self-consistent Skyrme-Hartree-Fock method. Purpose: We use the cranked Skyrme-Hartree-Fock method to predict the properties of the toroidal high-spin isomers in the superheavy nucleus 120304184. Method: Our method consists of three steps: First, we use the deformation-constrained Skyrme-Hartree-Fock-Bogoliubov approach to search for the nuclear density distributions with toroidal shapes. Next, using these toroidal distributions as starting configurations, we apply an additional cranking constraint of a large angular momentum I =Iz about the symmetry z axis and search for the energy minima of the system as a function of the deformation. In the last step, if a local energy minimum with I =Iz is found, we perform at this point the cranked symmetry- and deformation-unconstrained Skyrme-Hartree-Fock calculations to locate a stable toroidal high-spin isomeric state in free convergence. Results: We have theoretically located two toroidal high-spin isomeric states of 120304184 with an angular momentum I =Iz=81 ℏ (proton 2p-2h, neutron 4p-4h excitation) and I =Iz=208 ℏ (proton 5p-5h, neutron 8p-8h) at the quadrupole moment deformations Q20=-297.7 b and Q20=-300.8 b with energies 79.2 and 101.6 MeV above the spherical ground state, respectively. The nuclear density distributions of the toroidal high-spin isomers 120304184(Iz=81 ℏ and 208 ℏ ) have the maximum density close to the nuclear matter density, 0.16 fm-3, and a torus major to minor radius aspect ratio R /d =3.25 . Conclusions: We demonstrate that aligned angular momenta of Iz=81 ℏ and 208 ℏ arising from

  16. Exotic nuclear shapes - Axial and nonaxial octupoles at normal and at super-deformation

    Energy Technology Data Exchange (ETDEWEB)

    Skalski, J [Soltan Inst. for Nuclear Studies, Otwock-Swierk (Poland); [Universite Libre de Bruxelles (Belgium); Heenen, P [Universite Libre de Bruxelles (Belgium); Bonche, P [CEA Centre d` Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France). Centre d` Application et de Promotion des Rayonnements Ionisants; Flocard, H [Paris-11 Univ., 91 - Orsay (France); Meyer, J [Lyon-1 Univ., 69 - Villeurbanne (France)

    1992-08-01

    We have studied collective octupole dynamics including nonaxial components of the octupole mean field, mainly at superdeformed shape in the Hg-Pb region. Both the Strutinsky method combined with cranking and the generator coordinate method within the self-consistent Hartree-Fock basis suggest the existence of collective octupole excitations at the superdeformed minima. GCM calculations point out to the E1 transitions as their most prominent experimental manifestation. We also comment on the nonaxial octupole components influence on octupole dynamics in traditional octupole region of Ra-Th nuclei. (author). 38 refs., 6 figs.

  17. EFFECTS OF AGING ON PERCEIVED EXERTION AND PAIN DURING ARM CRANKING IN WOMEN 70 TO 80 YEARS OLD

    Directory of Open Access Journals (Sweden)

    Alain Groslambert

    2006-06-01

    Full Text Available The aim of this study was to examine the effects of aging on perceived exertion (PE and perceived arm pain (PaP at the end of a maximal graded arm test in 70- to 80-year -old women. Twelve healthy young (mean age 22.9 ± 3.3 years, and 12 healthy elderly (mean age 74.6 ± 3.7 years women performed a maximal graded test (GXT on an arm crank ergometer until exhaustion. The results revealed no significant difference between both groups concerning PE (p > 0.05; Effect Size = 0.62 and when heart rate (HR was expressed as a theoretical maximal heart rate (THRmax (p > 0.05; Effect Size = 0.17. Nevertheless, PaP was significantly lower (p < 0.05; Effect Size = 2.95 in the elderly compared to the young group. In conclusion, these results suggest that, at the end of GXT, PE is not influenced, whereas PaP may be altered by aging of the women tested in the present study. Therefore, it appears difficult to use PaP in these elderly women to regulate exercise intensity during a training program

  18. Cranked relativistic Hartree-Bogoliubov theory: formalism and application to the superdeformed bands in the A∼190 region

    International Nuclear Information System (INIS)

    Afanasjev, A.V.; Ring, P.; Koenig, J.

    2000-01-01

    Cranked relativistic Hartree-Bogoliubov theory without and with approximate particle number projection by means of the Lipkin-Nogami method is presented in detail as an extension of relativistic mean field theory with pairing correlations to the rotating frame. Pairing correlations are taken into account by a finite range two-body force of Gogny type. The applicability of this theory to the description of rotating nuclei is studied in detail on the example of superdeformed bands in even-even nuclei of the A∼190 mass region. Different aspects such as the importance of pairing and particle number projection, the dependence of the results on the parametrization of the RMF Lagrangian and Gogny force, etc., are investigated in detail. It is shown that without any adjustment of new parameters the best description of experimental data is obtained by using the well established parameter sets NL1 for the Lagrangian and D1S for the pairing force. Contrary to previous studies at spin zero it is found that the increase of the strength of the Gogny force is not necessary in the framework of relativistic Hartree-Bogoliubov theory provided that particle number projection is performed

  19. A thermodynamic approach to compare the performance of rhombic-drive and crank-drive mechanisms for a beta-type Stirling engine

    International Nuclear Information System (INIS)

    Aksoy, F.; Solmaz, H.; Karabulut, H.; Cinar, C.; Ozgoren, Y.O.; Polat, Seyfi

    2016-01-01

    Highlights: • Rhombic drive and crank drive mechanisms of a beta type engine were compared. • Nodal analysis method was used to compare engines having different drive mechanism. • Maximum specific power was 1410 W/L for rhombic-drive engine. • Heat transfer coefficient was determined as 475 W/m"2K for rhombic-drive engine. • Rhombic drive provided higher efficiency because of its better kinematic behaviours. - Abstract: In this study, the effect of rhombic drive and crank drive mechanisms on the performance of a beta-type Stirling engine was investigated by nodal analysis. Kinematic and thermodynamic relations for both drive mechanisms were introduced and a Fortran code was written for the solution. Piston strokes, cylinder and displacer diameters, hot and cold end temperatures, regenerator volumes and heat transfer surface areas were taken equal for both engines with two different drive mechanisms. In the analysis, air was used as the working gas. Engine power and efficiency were compared for different charge pressure values, working gas mass values, heat transfer coefficients and hot end temperatures. Maximum specific engine power was 1410 W/L for the engine with rhombic drive mechanism and 1200 W/L for the engine with crank drive mechanism at 4 bars of charge pressure and 500 W/m"2K heat transfer coefficient. Rhombic drive mechanism was relatively advantageous at low working gas mass values and high hot end temperatures. In comparison with the engine having rhombic drive mechanism, the relatively poor kinematic behaviour of the engine having crank drive mechanism caused lower engine efficiency and performance. Heat transfer coefficient was also predicted by using an experimental pressure trace.

  20. Influence of Arm-cranking on Changes in Plasma CK Activity after High Force Eccentric Exercise of the Elbow Flexors

    OpenAIRE

    Kosaka, Kazunori; Sakamoto, Kei; Newton, Mike

    2002-01-01

    NOSAKA, K., SAKAMOTO, K. and NEWTON, M., Influence of Armcranking on Changes in Plasma CK Activlty after High Force Eccentric Exerclse of the Elbow Flexours. Abv. Exerc. Sports Physiol., Vol.8, No.2 pp.45-50, 2002. It was hypothesized that the time course of changes in plasma creatine kinase(CK) activity following eccentrie exercise was influenced by rhythmical muscle contractions performned after eccentric exercise. This study examined whether arm-cranking (AC) alters the time course of chan...

  1. Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

    Energy Technology Data Exchange (ETDEWEB)

    Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr [Department of Chemistry, Atatürk University, Erzurum 25240, Turkey and Department of Chemistry, Middle East Technical University, Ankara 06800 (Turkey)

    2014-09-28

    General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller–Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.

  2. The effects of arm crank ergometry, cycle ergometry and treadmill walking on postural sway in healthy older females.

    Science.gov (United States)

    Hill, M W; Oxford, S W; Duncan, M J; Price, M J

    2015-01-01

    Older adults are increasingly being encouraged to exercise but this may lead to muscle fatigue, which can adversely affect postural stability. Few studies have investigated the effects of upper body exercise on postural sway in groups at risk of falling, such as the elderly. The purpose of this study was to compare the effects arm crank ergometry (ACE), cycle ergometry (CE) and treadmill walking (TM) on postural sway in healthy older females. In addition, this study sought to determine the time necessary to recover postural control after exercise. A total of nine healthy older females participated in this study. Participants stood on a force platform to assess postural sway which was measured by displacement of the centre of pressure before and after six separate exercise trials. Each participant completed three incremental exercise tests to 85% of individual's theoretical maximal heart rate (HRMAX) for ACE, CE and TM. Subsequent tests involved 20-min of ACE, CE and TM exercise at a relative workload corresponding to 50% of each individual's predetermined heart rate reserve (HRE). Post fatigue effects and postural control recovery were measured at different times after exercise (1, 3, 5, 10, 15 and 30-min). None of the participants exhibited impaired postural stability after ACE. In contrast, CE and TM elicited significant post exercise balance impairments, which lasted for ∼ 10 min post exercise. We provide evidence of an exercise mode which does not elicit post exercise balance impairments. Older adults should exercise caution immediately following exercise engaging the lower limbs to avoid fall risk. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. External And Internal Work Of A T-6 Paraplegic Propelling A Wheelchair And Arm Cranking A Cycle Ergometer: Case Study

    Science.gov (United States)

    Novak, Charles W.

    1982-02-01

    In this, the International Year of the Disabled, attention is directed among other areas toward rehabilitation and sports participation of wheelchair users. As an application of movement analysis in medicine and rehabilitation and as an application of sports research using biomechanics, this investigation was performed to compare the results of two methods of gathering data on the stress of wheelchair propelling at equivalent work loads and to account for differences in physiological responses with a mechanical analysis of wheelchair propelling. Physiological data collected were heart rate, systolic blood pressure, and rate-pressure product. A biomechanical cinematography analysis was used to determine external work in wheelchair propelling and to determine the extent to which modifications in segment actionsoccurred during increasing magnitude of work. A cycle ergometer was adjusted to replicate external work loads performed during wheelchair propelling. A t-test of equivalent external work loads indicated that heart rate was not different between the two exercise modes at the .05 level of significance. The t-test did indicate a significant difference in systolic blood pressure and rate-pressure product at the .05 level of significance. The biomechanical analysis of wheelchair propelling established that an increase in external work was accomplished by a decrease in the range of motion and an increase in the speed of movement. During cycle ergometry the range and speed of movement remained the same while resistance was increased. Results of the study established that while heart rate for equivalent external work loads was the same for wheelchair propelling and arm cranking cycle ergometry, systolic blood pressure and rate-pressure product were not the same. The suggestion was that some means of propelling a wheelchair other than that which is con-sidered "standard" might be considered which produces less stressful responses in wheelchair users.

  4. A new perspective for quintic B-spline based Crank-Nicolson-differential quadrature method algorithm for numerical solutions of the nonlinear Schrödinger equation

    Science.gov (United States)

    Başhan, Ali; Uçar, Yusuf; Murat Yağmurlu, N.; Esen, Alaattin

    2018-01-01

    In the present paper, a Crank-Nicolson-differential quadrature method (CN-DQM) based on utilizing quintic B-splines as a tool has been carried out to obtain the numerical solutions for the nonlinear Schrödinger (NLS) equation. For this purpose, first of all, the Schrödinger equation has been converted into coupled real value differential equations and then they have been discretized using both the forward difference formula and the Crank-Nicolson method. After that, Rubin and Graves linearization techniques have been utilized and the differential quadrature method has been applied to obtain an algebraic equation system. Next, in order to be able to test the efficiency of the newly applied method, the error norms, L2 and L_{∞}, as well as the two lowest invariants, I1 and I2, have been computed. Besides those, the relative changes in those invariants have been presented. Finally, the newly obtained numerical results have been compared with some of those available in the literature for similar parameters. This comparison clearly indicates that the currently utilized method, namely CN-DQM, is an effective and efficient numerical scheme and allows us to propose to solve a wide range of nonlinear equations.

  5. The splitting in potential Crank-Nicolson scheme with discrete transparent boundary conditions for the Schroedinger equation on a semi-infinite strip

    International Nuclear Information System (INIS)

    Ducomet, Bernard; Zlotnik, Alexander; Zlotnik, Ilya

    2014-01-01

    We consider an initial-boundary value problem for a generalized 2D time-dependent Schroedinger equation (with variable coefficients) on a semi-infinite strip. For the Crank-Nicolson-type finite-difference scheme with approximate or discrete transparent boundary conditions (TBCs), the Strang-type splitting with respect to the potential is applied. For the resulting method, the unconditional uniform in time L2-stability is proved. Due to the splitting, an effective direct algorithm using FFT is developed now to implement the method with the discrete TBC for general potential. Numerical results on the tunnel effect for rectangular barriers are included together with the detailed practical error analysis confirming nice properties of the method. (authors)

  6. Investigation of the two-quasiparticle bands in the doubly-odd nucleus 166Ta using a particle-number conserving cranked shell model

    Science.gov (United States)

    Zhang, ZhenHua

    2016-07-01

    The high-spin rotational properties of two-quasiparticle bands in the doubly-odd 166Ta are analyzed using the cranked shell model with pairing correlations treated by a particle-number conserving method, in which the blocking effects are taken into account exactly. The experimental moments of inertia and alignments and their variations with the rotational frequency hω are reproduced very well by the particle-number conserving calculations, which provides a reliable support to the configuration assignments in previous works for these bands. The backbendings in these two-quasiparticle bands are analyzed by the calculated occupation probabilities and the contributions of each orbital to the total angular momentum alignments. The moments of inertia and alignments for the Gallagher-Moszkowski partners of these observed two-quasiparticle rotational bands are also predicted.

  7. The Influence of the Phase Difference between the Crank Angle of the Pilot and that of the Stoker on the Drag Acting on a Tandem Bike

    Directory of Open Access Journals (Sweden)

    Kazuya Seo

    2018-02-01

    Full Text Available Two wind tunnel experiments were carried out to investigate the drag acting on a tandem bike. One experiment involved measurement of the drag acting on two full-scale human models on a tandem. These two human models can pedal the tandem. In the other experiment, two oscillating cylinders were used as a simplified model of the legs of the pilot and the stoker. These were arranged to represent the legs of the riders on a tandem. Measurements of the drag on this model were made. It was found that the drag decreases when the crank angle of the stoker’s pedal is delayed with respect to the pilot’s pedal.

  8. Numerical stability of finite difference algorithms for electrochemical kinetic simulations: Matrix stability analysis of the classic explicit, fully implicit and Crank-Nicolson methods and typical problems involving mixed boundary conditions

    DEFF Research Database (Denmark)

    Bieniasz, Leslaw K.; Østerby, Ole; Britz, Dieter

    1995-01-01

    The stepwise numerical stability of the classic explicit, fully implicit and Crank-Nicolson finite difference discretizations of example diffusional initial boundary value problems from electrochemical kinetics has been investigated using the matrix method of stability analysis. Special attention...... has been paid to the effect of the discretization of the mixed, linear boundary condition with time-dependent coefficients on stability, assuming the two-point forward-difference approximations for the gradient at the left boundary (electrode). Under accepted assumptions one obtains the usual...... stability criteria for the classic explicit and fully implicit methods. The Crank-Nicolson method turns out to be only conditionally stable in contrast to the current thought regarding this method....

  9. A Microscopic Quantal Model for Nuclear Collective Rotation

    International Nuclear Information System (INIS)

    Gulshani, P.

    2007-01-01

    A microscopic, quantal model to describe nuclear collective rotation in two dimensions is derived from the many-nucleon Schrodinger equation. The Schrodinger equation is transformed to a body-fixed frame to decompose the Hamiltonian into a sum of intrinsic and rotational components plus a Coriolis-centrifugal coupling term. This Hamiltonian (H) is expressed in terms of space-fixed-frame particle coordinates and momenta by using commutator of H with a rotation angle. A unified-rotational-model type wavefunction is used to obtain an intrinsic Schrodinger equation in terms of angular momentum quantum number and two-body operators. A Hartree-Fock mean-field representation of this equation is then obtained and, by means of a unitary transformation, is reduced to a form resembling that of the conventional semi-classical cranking model when exchange terms and intrinsic spurious collective excitation are ignored

  10. Nuclear pairing reduction due to rotation and blocking

    International Nuclear Information System (INIS)

    Wu, X.; Zhang, Z. H.; Zeng, J. Y.; Lei, Y. A.

    2011-01-01

    Nuclear pairing gaps of normally deformed and superdeformed nuclei are investigated using the particle-number-conserving (PNC) formalism for the cranked shell model, in which the blocking effects are treated exactly. Both rotational frequency ω dependence and seniority (number of unpaired particles) ν dependence of the pairing gap Δ-tilde are investigated. For the ground-state bands of even-even nuclei, PNC calculations show that, in general, Δ-tilde decreases with increasing ω, but the ω dependence is much weaker than that calculated by the number-projected Hartree-Fock-Bogolyubov approach. For the multiquasiparticle bands (seniority ν>2), the pairing gaps stay almost ω independent. As a function of the seniority ν, the bandhead pairing gaps Δ-tilde(ν,ω=0) decrease slowly with increasing ν. Even for the highest seniority ν bands identified so far, Δ-tilde(ν,ω=0) remains greater than 70% of Δ-tilde(ν=0,ω=0).

  11. Microscopic study of superdeformed rotational bands in {sup 151} Tb

    Energy Technology Data Exchange (ETDEWEB)

    El Aouad, N.; Dudek, J.; Li, X.; Luo, W.D.; Molique, H.; Bouguettoucha, A.; Byrski, TH.; Beck, F.; Finck, C.; Kharraja, B. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland); Kharraja, B. [Notre Dame Univ., IN (United States). Dept. of Physics

    1996-12-31

    Structure of eight superdeformed bands in the nucleus {sup 151}Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going similarities between the two approaches exit and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J{sup (2)}, are shown to exist. The pairing correlations taken into account by using the particle-number-projection technique are shown to increase the disagreement. Sources of these systematic discrepancies are discussed - they are most likely related to the yet not optimal parametrization of the nuclear interactions used. (authors). 60 refs.

  12. High and highest spin states in nuclei

    International Nuclear Information System (INIS)

    Ploszajczak, M.

    1977-06-01

    A study of the following phenomena in rotating nuclei is presented, namely: 1) the destruction of the pair-correlation between the protons and the neutrons as well as decoupling and orientation of the particles along the rotation axis; 2) the formation of a nucleus with axial symmetry rotating around the symmetry axis, caused by the strong centrifugal and Coriolis forces; 3) the shell effects at low angular momentum, which led in some Pb, Hg and Pt isotopes to the formation of a prolate nucleus, rotating around the symmetry axis; 4) the formation of longliving states at very high angular momenta ('Yrast-traps'). At low angular momenta the nucleus is described by the Cranking-Hartree-Fock-Bogolyubov theory (CHFB) with the pair-(P), quadrupole-(QQ) and hexade coupole force (HH) as residual interaction. (orig.) [de

  13. Arm crank ergometry improves cardiovascular disease risk factors and community mobility independent of body composition in high motor complete spinal cord injury.

    Science.gov (United States)

    Bresnahan, James J; Farkas, Gary J; Clasey, Jody L; Yates, James W; Gater, David R

    2018-01-15

    Evaluate the effect of aerobic exercise using arm crank ergometry (ACE) in high motor complete (ISNCSCI A/B) spinal cord injury (SCI) as primarily related to cardiovascular disease (CVD) risk factors and functional mobility and secondarily to body composition and metabolic profiles. Longitudinal interventional study at an academic medical center. Ten previously untrained participants (M8/F2, Age 36.7 y ± 10.1, BMI 24.5 ± 6.0) with high motor complete SCI (C7-T5) underwent ACE exercise training 30 minutes/day × 3 days/week for 10 weeks at 70% VO 2Peak . Primary outcome measures were pre- and post-intervention changes in markers of cardiovascular fitness (graded exercise testing (GXT): VO 2 , VO 2Peak , respiratory quotient [RQ], GXT time, peak power, and energy expenditure [EE]) and community mobility (time to traverse a 100ft-5° ramp, and 12-minute WC propulsion test). Secondary outcome measures were changes in body composition and metabolic profiles (fasting and area under the curve for glucose and insulin, homeostasis model assessment [HOMA] for %β-cell activity [%β], %insulin sensitivity [%S], and insulin resistance [IR], and Matsuda Index [ISI Matsuda ]). Resting VO 2 , relative VO 2Peak , absolute VO 2Peak , peak power, RQ, 12-minute WC propulsion, fasting insulin, fasting G:I ratio, HOMA-%S, and HOMA-IR all significantly improved following intervention (P 0.05). Ten weeks of ACE at 70% VO 2Peak in high motor complete SCI improves aerobic capacity, community mobility, and metabolic profiles independent of changes in body composition.

  14. Arm Crank and Wheelchair Ergometry Produce Similar Peak Oxygen Uptake but Different Work Economy Values in Individuals with Spinal Cord Injury

    Directory of Open Access Journals (Sweden)

    Tom Tørhaug

    2016-01-01

    Full Text Available Objective. To study whether values for peak oxygen uptake (VO2peak and work economy (WE at a standardized workload are different when tested by arm crank ergometry (ACE and wheelchair ergometry (WCE. Methods. Twelve paraplegic men with spinal cord injury (SCI in stable neurological condition participated in this cross-sectional repeated-measures study. We determined VO2peak and peak power output (POpeak values during ACE and WCE in a work-matched protocol. Work economy was tested at a standardized workload of 30 Watts (W for both ACE and WCE. Results. There were no significant differences in VO2peak (mL·kg−1·min−1 between ACE (27.3±3.2 and WCE (27.4±3.8 trials, and a Bland-Altman plot shows that findings are within 95% level of agreement. WE or oxygen consumption at 30 W (VO2-30W was significantly lower during WCE compared to ACE (P<0.039. Mean (95% CI POpeak (W were 130 (111–138 and 100 (83–110 during ACE and WCE, respectively. Conclusion. The findings in the present study support the use of both ACE and WCE for testing peak oxygen uptake. However, WE differed between the two test modalities, meaning that less total energy is used to perform external work of 30 W during wheelchair exercise when using this WCE (VP100 Handisport ergometer. Clinical Trials Protocol Record is NCT00987155/4.2007.2271.

  15. Tilted cranking classification of multibandspectra

    International Nuclear Information System (INIS)

    Frauendorf, S.; May, F.R.; Lund Univ.

    1992-01-01

    The existence of TDHF-solutions rotating uniformly about a nonprincipal axis of the deformed axial potential is demonstrated. The solutions represent ΔI=l bands. Selfconsistency and symmetry are discussed. The transformation of experimental spectra to the rotating frame of reference is introduced. Excitation spectra at high spin are calculated and found to agree well with recent data on 163 Er and 174 Hf

  16. Mahlburg's Work on Crank Functions

    Indian Academy of Sciences (India)

    IAS Admin

    640–651, 2006. [8]. G N Watson, Ramanujan's Vermutung uber zerfallungsanzahlen, J. Reine Angew Math., Vol.179, pp.97–128, 1938. [9]. J Lehner, Ramanujan identities involving the partition function for the moduli 11α, Amer. J. Math.

  17. Transition mechanism of nuclear phase

    International Nuclear Information System (INIS)

    Kubo, T.; Sakata, F.; Marumori, T.; Iwasawa, K.; Hashimoto, Y.

    1993-01-01

    A general theory capable of exploring the microscopic structure of the time-dependent Hartree-Fock (TDHF) manifold is summarized. It is discussed that each stable fixed point in the TDHF-manifold represents a dynamical stable mean-field which is not reached by means of the conventional static Hartree-Fock (HF) or constrained Hartree-Fock (CHF) theories. A feasibility of the theory is shown by applying it to a simple model Hamiltonian. (orig.)

  18. Equations-of-motion approach to a quantum theory of large-amplitude collective motion

    International Nuclear Information System (INIS)

    Klein, A.

    1984-01-01

    The equations-of-motion approach to large-amplitude collective motion is implemented both for systems of coupled bosons, also studied in a previous paper, and for systems of coupled fermions. For the fermion case, the underlying formulation is that provided by the generalized Hartree-Fock approximation (or generalized density matrix method). To obtain results valid in the semi-classical limit, as in most previous work, we compute the Wigner transform of quantum matrices in the representation in which collective coordinates are diagonal and keep only the leading contributions. Higher-order contributions can be retained, however, and, in any case, there is no ambiguity of requantization. The semi-classical limit is seen to comprise the dynamics of time-dependent Hartree-Fock theory (TDHF) and a classical canonicity condition. By utilizing a well-known parametrization of the manifold of Slater determinants in terms of classical canonical variables, we are able to derive and understand the equations of the adiabatic limit in full parallelism with the boson case. As in the previous paper, we can thus show: (i) to zero and first order in the adiabatic limit the physics is contained in Villar's equations; (ii) to second order there is consistency and no new conditions. The structure of the solution space (discussed thoroughly in the previous paper) is summarized. A discussion of associated variational principles is given. A form of the theory equivalent to self-consistent cranking is described. A method of solution is illustrated by working out several elementary examples. The relationship to previsous work, especially that of Zelevinsky and Marumori and coworkers is discussed briefly. Three appendices deal respectively with the equations-of-motion method, with useful properties of Slater determinants, and with some technical details associated with the fermion equations of motion. (orig.)

  19. Nuclear structure for the crust of neutron stars and exotic nuclei

    International Nuclear Information System (INIS)

    Goegelein, Peter

    2007-01-01

    In this work the Skyrme Hartree-Fock and Relativistic Hartree--Fock approaches have been considered to describe the structure of nuclear systems ranging from finite nuclei, structures in the crust of neutron stars to homogeneous matter. Effects of pairing correlations and finite temperature are also taken into account. The numerical procedure in the cubic box is described for the Skyrme Hartree-Fock as well as the relativistic Hartree-Fock approach. And finally, results for the crust of neutron stars and exotic nuclei are presented and discussed. (orig.)

  20. Nuclear structure for the crust of neutron stars and exotic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Goegelein, Peter

    2007-07-01

    In this work the Skyrme Hartree-Fock and Relativistic Hartree--Fock approaches have been considered to describe the structure of nuclear systems ranging from finite nuclei, structures in the crust of neutron stars to homogeneous matter. Effects of pairing correlations and finite temperature are also taken into account. The numerical procedure in the cubic box is described for the Skyrme Hartree-Fock as well as the relativistic Hartree-Fock approach. And finally, results for the crust of neutron stars and exotic nuclei are presented and discussed. (orig.)

  1. Structure of Os - Pt nuclei and g factors of 186-192Os isotopes at low spins

    International Nuclear Information System (INIS)

    Ansari, A.

    1987-10-01

    Employing a pairing + quadrupole model interaction, especially suitable for the Os - Pt region, the ground state structure of these nuclei is investigated following a selfconsistent Hartree-Fock-Bogolyubov (HFB) approach. Effects of the inclusion of hexadecapole degrees of freedom in the Hamiltonian are also studied. All the osmium isotopes considered here come out to be prolate in shape in the ground state. 186 Pt is triaxial with γ=12 deg. and with the increasing mass number they gradually go over to the oblate shape at A=190 itself. In view of recent experimental data on g factors of osmium isotopes which show interesting variations as a function of mass number as well as spin, we have calculated these following the methods of variation after exact angular momentum projection of axial HFB wave functions and the cranked HFB theory. The observed trend of the variation of g factor at I=2 with the mass number is reproduced with very minor adjustments of the force constants of the Hamiltonian in both the approaches. However, the variation of g factor with spin, which is sensitive to the interplay between collective and the single particle degrees of freedom, can be understood only in the cranking approach. (author). 52 refs, 8 figs, 6 tabs

  2. Relativistic approach to nuclear structure

    International Nuclear Information System (INIS)

    Nguyen Van Giai; Bouyssy, A.

    1987-03-01

    Some recent works related with relativistic models of nuclear structure are briefly reviewed. The Dirac-Hartree-Fock and Dirac-Brueckner-Hartree-Fock are recalled and illustrated by some examples. The problem of isoscalar current and magnetic moments of odd nuclei is discussed. The application of the relativistic model to the nuclear response function is examined

  3. Mechanism of equalization of proton and neutron radii and the Coulomb anomaly

    International Nuclear Information System (INIS)

    Caurier, E.; Poves, A.; Zuker, A.

    1980-01-01

    It is shown that a one parameter modification of the effective forces allows to resolve the Coulomb energy anomalies in the Ca region within the framework of Hartree Fock (HF) and isospin projected Hartree Fock (IPHF) theories. A simple microscopic mechanism of equalization of neutron and proton radii is invoked to produce results consistent with available data

  4. Imagination as the crank of problem solving

    DEFF Research Database (Denmark)

    Kolbæk, Ditte

    into who “says” or “decides” what is preferred or favored in the sense of who seems to get the power in the team (Latour, Dunne & Raby). Or I could concentrate on the term “dialogue” (Bakhtin, Bohm, Oliveira). I hope the winterschool will add more view angles to this study.My premature research question is...

  5. Eccentric crank variable compression ratio mechanism

    Science.gov (United States)

    Lawrence, Keith Edward [Kobe, JP; Moser, William Elliott [Peoria, IL; Roozenboom, Stephan Donald [Washington, IL; Knox, Kevin Jay [Peoria, IL

    2008-05-13

    A variable compression ratio mechanism for an internal combustion engine that has an engine block and a crankshaft is disclosed. The variable compression ratio mechanism has a plurality of eccentric disks configured to support the crankshaft. Each of the plurality of eccentric disks has at least one cylindrical portion annularly surrounded by the engine block. The variable compression ratio mechanism also has at least one actuator configured to rotate the plurality of eccentric disks.

  6. Silvio Gesell, een geniale "monetary crank"

    OpenAIRE

    Visser, H.

    1983-01-01

    Silvio Gesell, much praised by Keynes, sought to abolish exploitation while maintaining a decentralised, individualistic economy. His solution was, first, to nationalise land and, second, to ban interest. The rent on nationalised land would, in Gesell's eyes, be sufficient to replace taxes. Interest-free loans would be complemengted by money with artificially increased carrying costs: people would have to buy stamps to stick on bank notes in order to have these keep their nominal value. This ...

  7. Silvio Gesell, een geniale "monetary crank"

    NARCIS (Netherlands)

    Visser, H.

    1983-01-01

    Silvio Gesell, much praised by Keynes, sought to abolish exploitation while maintaining a decentralised, individualistic economy. His solution was, first, to nationalise land and, second, to ban interest. The rent on nationalised land would, in Gesell's eyes, be sufficient to replace taxes.

  8. Algebraic methods for a direct calculus of observables in the theory of nuclear band structure

    International Nuclear Information System (INIS)

    Klein, A.

    1983-01-01

    The basis for much of the present understanding of nuclear structure derives from the study of mean field approximations (such as Hartree-Fock or Bardeen-Cooper-Schrieffer) and of small deviations from the mean field (random phase approximation and the cranking model). This review is devoted to the study of a theoretical framework for these and other approximations. The approach is the application of Heisenberg matrix mechanics to the nuclear many-body problem. It utilizes a calculus for matrix elements of suitably chosen simple operators between exact eigenstates of the Hamiltonian. In the first class of investigations, in which single fermion operators were chosen, one ends with a theory providing a justification for and generalization of various core-particle coupling models and a basis for nuclear field theory. In a further group of studies of matrix elements of multipole and/or pair operators, the collective behavior of even nuclei can be examined, divorced from their coupling to neighboring odd nuclei. Various investigations carried out over two decades are described. A common theoretical thread is that the calculations are done uniformly in fermion shell model space in a representation in which the Hamiltonian is diagonal. New developments which may alter these considerations profoundly by enlarging the framework in which they may be carried out are envisaged. (author)

  9. Giant resonances: unification of different approaches

    International Nuclear Information System (INIS)

    Lane, A.M.

    1978-01-01

    The RPA is generally accepted as the best theory for providing numerical fits to data on collective vibrations. However, being heavily computational, it does not readily reveal its physical content. For this reason, it is physically instructive to relate RPA to other collective theories, which have more immediate physical identity. First, there are the semi-classical theories that aim to construct a classical kind of Hamiltonian; there are three versions: ''cranking'' theory, momentum-constrained theory, adiabatic time-dependent Hartree-Fock theory. These theories have problems arising from the need to quantise unambiguously, and from the fact that they do not use eigenstates of the collective coordinates. These problems are removed by using the ''generator coordinate method,'' (GCM) which may be viewed as intermediate between the semi-classical theories and the RPA. One can readily express the true relation between the RPA theory and the semi-classical or GCM theories in terms of moments of the RPA strength distribution. (author)

  10. Gyromagnetic factors for high spin states in the actinides

    International Nuclear Information System (INIS)

    Ring, P.

    1984-01-01

    The cranked Hartree-Fock-Bogoliubov theory was used for a systematic investigation of gyromagnetic factors in the yrast states of even-even actinide nuclei. The theory used was the most simplified version with fixed deformation and gap parameters, that is, so-called rotating shell model. The gyromagnetic factor g and the contribution gsub(p) and gsub(n) were obtained for a large number of nuclei in the actinide region. The aligned angular momenta for protons and for neutrons are shown in the same actinide region. The general behaviour of g-factor was able to be understood in terms of simple rules: (i) For fixed proton number, neutron alignment becomes more difficult with increasing the neutron number, and vice versa. (ii) A sudden neutron alignment was observed for N=140 and N=146, and a sudden proton alignment was also observed for Z=94. The alignment between these critical numbers was smooth. The pattern obtained for the values of the aligned angular momentum was clearly reflected to the g-factor, and it provided an excellent tool to study the structure of level in the high spin region. (Asami, T.)

  11. High spin exotic states and new method for pairing energy; Etats exotiques a hauts spins et nouvelle methode pour l`energie d`appariement nucleaire

    Energy Technology Data Exchange (ETDEWEB)

    Molique, H.

    1996-01-19

    We present a new method called `PSY-MB`, initially developed in the framework of abstract group theory for the solution of the problem of strongly interacting multi-fermionic systems with particular to systems in an external rotating field. The validity of the new method (PSY-MB) is tested on model Hamiltonians. A detailed comparison between the obtained solutions and the exact ones is performed. The new method is used in the study of realistic nuclear Hamiltonians based on the Woods-Saxon potential within the cranking approximation to study the influence of residual monopole pairing interactions in the rare-earth mass region. In parallel with this new technique we present original results obtained with the Woods-Saxon mean-field and the self-consistent Hartree-Fock approximation in order to investigate such exotic effects as octupole deformations and hexadecapole C{sub 4}-polarizing deformations in the framework of high-spin physics. By developing these three approaches in one single work we prepare the ground for the nuclear structure calculations of the new generation - where the residual two-body interactions are taken into account also in the weak pairing limit. (author). 2370refs.

  12. High spin exotic states and new method for pairing energy

    International Nuclear Information System (INIS)

    Molique, H.

    1996-01-01

    We present a new method called 'PSY-MB', initially developed in the framework of abstract group theory for the solution of the problem of strongly interacting multi-fermionic systems with particular to systems in an external rotating field. The validity of the new method (PSY-MB) is tested on model Hamiltonians. A detailed comparison between the obtained solutions and the exact ones is performed. The new method is used in the study of realistic nuclear Hamiltonians based on the Woods-Saxon potential within the cranking approximation to study the influence of residual monopole pairing interactions in the rare-earth mass region. In parallel with this new technique we present original results obtained with the Woods-Saxon mean-field and the self-consistent Hartree-Fock approximation in order to investigate such exotic effects as octupole deformations and hexadecapole C 4 -polarizing deformations in the framework of high-spin physics. By developing these three approaches in one single work we prepare the ground for the nuclear structure calculations of the new generation - where the residual two-body interactions are taken into account also in the weak pairing limit. (author)

  13. Spectroscopy of neutron-rich isotopes of nickel and iron

    International Nuclear Information System (INIS)

    Girod, M.; Dessagne, P.; Bernas, M.; Langevin, M.; Pougheon, F.; Roussel, P.

    1987-01-01

    Spectroscopy of neutron rich isotopes of 67 Ni, 68 Ni and 62 Fe is studied using the quasi-elastic transfer reactions ( 14 C, 16 O) and ( 14 C, 17 O) on mass separated targets of 70 Zn and of 64 Ni. The structure of these new nuclei is investigated through the Hartree-Fock-Bogoliubov (HFB) calculations, using the D1SA interaction. Inertial parameters are calculated in the cranking approximation. Collective excited states are obtained consistently by solving the Bohr Hamiltonian. Based on these results, quantum numbers are tentatively assigned to the observed states and angular distributions, measured and calculated from the DWBA, are used to check this assignment. The spectroscopy of more neutron rich nuclei, yet unknown, is anticipated. A sharper test of wave functions is provided by the monopole operator of the O 2 + → O 1 + transition in 68 Ni, which have been deduced from the halflife measurement performed in delayed coincidence experiments. An impressive agreement is obtained between the measured halflife and its value calculated using complete HFB wave functions

  14. Nuclear pairing reduction due to rotation and blocking

    International Nuclear Information System (INIS)

    Wu Xi; Zhang Zhenhua; Lei Yi'an; Zeng Jinyan

    2010-01-01

    Nuclear pairing gaps of well-deformed and superdeformed nuclei are investigated using the particle-number conserving (PNC) formalism for the cranked shell model, in which the blocking effects are treated exactly and no spurious states appear. Both the rotational frequency ω-dependence and seniority ν-dependence of the pairing gap Δ-bar are addressed. For the ground-state bands of even-even nuclei, PNC calculations show that in general Δ-bar decreases with increasing ω, but the ω-dependence is much weaker than that calculated by the number-projected Hartree-Fock-Bogolyubov (NHFB) approach. For the multi quasiparticle bands (seniority ν > 2), the pairing gaps keep almost ω-independent. As a function of the seniority ν, the bandhead pairing gaps Δ-bar (ν, ω = 0) decrease slowly with increasing ν. Even for the highest seniority ν bands identified so far, Δ-bar (ν, ω = 0) keep 70% larger than Δ-bar (ν = 0, ω = 0). (authors)

  15. Symplectic manifolds, coadjoint orbits, and Mean Field Theory

    International Nuclear Information System (INIS)

    Rosensteel, G.

    1986-01-01

    Mean field theory is given a geometrical interpretation as a Hamiltonian dynamical system. The Hartree-Fock phase space is the Grassmann manifold, a symplectic submanifold of the projective space of the full many-fermion Hilbert space. The integral curves of the Hartree-Fock vector field are the time-dependent Hartree-Fock solutions, while the critical points of the energy function are the time-independent states. The mean field theory is generalized beyond determinants to coadjoint orbit spaces of the unitary group; the Grassmann variety is the minimal coadjoint orbit

  16. Coulomb displacement energies in relativistic and non-relativistic self-consistent models

    International Nuclear Information System (INIS)

    Marcos, S.; Savushkin, L.N.; Giai, N. van.

    1992-03-01

    Coulomb displacement energies in mirror nuclei are comparatively analyzed in Dirac-Hartree and Skyrme-Hartree-Fock models. Using a non-linear effective Lagrangian fitted on ground state properties of finite nuclei, it is found that the predictions of relativistic models are lower than those of Hartree-Fock calculations with Skyrme force. The main sources of reduction are the kinetic energy and the Coulomb-nuclear interference potential. The discrepancy with the data is larger than in the Skyrme-Hartree-Fock case. (author) 24 refs., 3 tabs

  17. Roothaan approach in the thermodynamic limit

    Science.gov (United States)

    Gutierrez, G.; Plastino, A.

    1982-02-01

    A systematic method for the solution of the Hartree-Fock equations in the thermodynamic limit is presented. The approach is seen to be a natural extension of the one usually employed in the finite-fermion case, i.e., that developed by Roothaan. The new techniques developed here are applied, as an example, to neutron matter, employing the so-called V1 Bethe "homework" potential. The results obtained are, by far, superior to those that the ordinary plane-wave Hartree-Fock theory yields. NUCLEAR STRUCTURE Hartree-Fock approach; nuclear and neutron matter.

  18. Numerical comparison of atomic binding energies calculated by Thomas-Fermi like formulas

    International Nuclear Information System (INIS)

    Donnamaria, M.C.; Castro, E.A.; Fernandez, F.M.

    1985-01-01

    We apply in an exhaustive way formulas of Thomas-Fermi nature to determine atomic ground state energies. Results are compared with Hartree-Fock SCF data and the different methods are analysed in a comparative fashion. (authors)

  19. Semiclassical approximations in a mean-field theory with collision terms

    International Nuclear Information System (INIS)

    Galetti, D.

    1986-01-01

    Semiclassical approximations in a mean-field theory with collision terms are discussed taking the time dependent Hartree-Fock method as framework in the obtainment of the relevant parameters.(L.C.) [pt

  20. On the XFEL Schrödinger Equation: Highly Oscillatory Magnetic Potentials and Time Averaging

    KAUST Repository

    Antonelli, Paolo; Athanassoulis, Agisillaos; Hajaiej, Hichem; Markowich, Peter A.

    2014-01-01

    We analyse a nonlinear Schrödinger equation for the time-evolution of the wave function of an electron beam, interacting selfconsistently through a Hartree-Fock nonlinearity and through the repulsive Coulomb interaction of an atomic nucleus

  1. Untitled

    Indian Academy of Sciences (India)

    Hartree-Fock cluster calculations will be useful in the interpretation of other ... Science Foundation and IBM Corporation, with additional support from New York ... very grateful for the kind hospitality of Professor S K Joshi, Director, National.

  2. Constraints on effective interactions imposed by antisymmetry and charge independence

    Energy Technology Data Exchange (ETDEWEB)

    Stringari, S [Trento Univ. (Italy). Dipartimento di Matematica e Fisica; Brink, D M [Oxford Univ. (UK). Dept. of Theoretical Physics

    1978-07-24

    Restrictions on the form of the energy functional following antisymmetry and charge independence have been investigated for a Hartree-Fock theory based on effective interactions. These restrictions impose severe constraints on density dependent effective interactions.

  3. Elementary quantum chemistry

    CERN Document Server

    Pilar, Frank L

    2003-01-01

    Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

  4. Activities of the theoretical nuclear physics group of the Atomic Energy National Commission

    International Nuclear Information System (INIS)

    Reich, S.L.

    1982-01-01

    The theoretical studies that have been made in the Atomic Energy National Commission of Argentina about nuclear reactions, nuclear field theories, boson techniques and Hartree-Fock approximation, etc., are reported. (L.C.) [pt

  5. Effect of side chain length on the stability and structural properties of 3

    African Journals Online (AJOL)

    thiophene (DOOPT) and their dimers studied by Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The DFT calculations suggest that dimers of the dialkoxyphenylthiophenes with longer side chains are thermodynamically more ...

  6. Diamond Jubilee Meeting

    Indian Academy of Sciences (India)

    1994-10-01

    Oct 1, 1994 ... Science, Bangalore, the Diamond Jubilee Annual. Meeting will be held in ... "The fascination of statistics" .... on post Hartree-Fock methods, highly correlated systems ..... Gold Medal of the National Institute of Social. Sciences ...

  7. On the quantum mechanics of deep inelastic collisions between heavy ions

    International Nuclear Information System (INIS)

    Toledo Piza, A.F.R. de

    1981-06-01

    An overview of the quantum-mechanical foundations of the dynamical behaviour of deep inelastic collisions between heavy ions is given. The use of time dependent Hartree-Fock method is stressed. (L.C.) [pt

  8. Polarisabilities and shielding factors for He, Ne and Ar

    International Nuclear Information System (INIS)

    McEachran, R.P.; Ryman, A.G.; Stauffer, A.D.

    1977-01-01

    Multipole polarisabilities and shielding factors for helium, neon and argon have been calculated accurately in the coupled Hartree-Fock approximation. A shell by shell analysis is given for the first four multipoles. (author)

  9. Comparison of self-consistent calculations of the static polarizability of atoms and molecules

    International Nuclear Information System (INIS)

    Moullet, I.; Martins, J.L.

    1990-01-01

    The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

  10. Stochastic TDHF and the Boltzman-Langevin equation

    International Nuclear Information System (INIS)

    Suraud, E.; Reinhard, P.G.

    1991-01-01

    Outgoing from a time-dependent theory of correlations, we present a stochastic differential equation for the propagation of ensembles of Slater determinants, called Stochastic Time-Dependent Hartree-Fock (Stochastic TDHF). These ensembles are allowed to develop large fluctuations in the Hartree-Fock mean fields. An alternative stochastic differential equation, the Boltzmann-Langevin equation, can be derived from Stochastic TDHF by averaging over subensembles with small fluctuations

  11. Nuclear structure studies in A∼100 and A∼130 mass regions

    International Nuclear Information System (INIS)

    Sihotra, S.

    2012-01-01

    This paper reports the nuclear structure studies in the mass A∼ 100 and A∼130 regions. The investigations were performed in 98,99 Rh, 99 Pd, 96 Tc, 106,107 In, and 129,131 Cs nuclei near the proton (Z = 50) and neutron (N = 50, 64) shell closures with a view to understand the structural features that result from interplay between single particle and collective degrees of freedom. The nuclei in these regions are characterized by a small quadrupole deformation and soft to gamma deformation at low spins. In order to compare experimental results directly with the theoretical calculations, the experimental spins and level energies have been transformed into the rotating (intrinsic) frame of nucleus. The level schemes have been interpreted in the framework of theoretical model calculations. Configurations assigned to various bands are discussed in the framework of Principal/Tilted Axis Cranking (PAC/TAC) model and the deformed Hartree-Fock and angular momentum projection (PHF) calculations. Level energies and B(M1)/B(E2) ratios have, on the whole, been reproduced for the assigned configurations. Triaxial deformation in these mass regions has been inferred from the observed rotational-alignment frequencies, staggering behavior, M1 reduced transition probabilities and chiral-twin bands. Another important feature observed in these isotopes is the magnetic dipole bands generated through the shears mechanism. Observation of new E1 transitions linking the opposite-parity bands based on the proton/neutron h 11/2 and d 5/2 orbitals (Δl = 3, Δj = 1, Δπ = -1) in 131 Cs and 99 Pd provide fingerprints of possible octupole correlations in these mass-regions. (author)

  12. Atomic cranks and levers control sugar ring conformations

    International Nuclear Information System (INIS)

    Zhang Qingmin; Lee, Gwangrog; Marszalek, Piotr E

    2005-01-01

    In this paper we review the conformational analysis of sugar rings placed under tension during mechanical manipulations of single polysaccharide molecules with the atomic force microscope and during steered molecular dynamics simulations. We examine the role of various chemical bonds and linkages between sugar rings in inhibiting or promoting their conformational transitions by means of external forces. Small differences in the orientation of one chemical bond on the sugar ring can produce significantly different mechanical properties at the polymer level as exemplified by two polysaccharides: cellulose, composed of β-1→4-linked D-glucose, and amylose, composed of α-1→4-linked D-glucose. In contrast to β-glucose rings, which are mechanically stable and produce simple entropic elasticity of the chain, α-glucose rings flip under tension from their chair to a boat-like structure and these transitions produce deviations of amylose elasticity from the freely jointed chain model. We also examine the deformation of two mechanically complementary 1→6-linked polysaccharides: pustulan, a β-1→6-linked glucan, and dextran, a α-1→6-linked glucan. Forced rotations about the C 5 -C 6 bonds govern the elasticity of pustulan, and complex conformational transitions that involve simultaneous C 5 -C 6 rotations and chair-boat transitions govern the elasticity of dextran. Finally, we discuss the likelihood of various conformational transitions in sugar rings in biological settings and speculate on their significance

  13. Quasiparticle method in relativistic mean-field theories of nuclear structure

    International Nuclear Information System (INIS)

    Ai, H.

    1988-01-01

    In recent years, in order to understand the success of Dirac phenomenology, relativistic Brueckner-Hartree-Fock (RBHF) theory has been developed. This theory is a relativistic many-body theory of nuclear structure. Based upon the RBHF theory, which is characterized as having no free parameters other than those introduced in fitting free-space nucleon-nucleon scattering data, we construct an effective interaction. This interaction, when treated in a relativistic Hartree-Fock approximation, reproduces, rather accurately, the nucleon self-energy in nuclear matter, Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations, and the saturation curves calculated with the full relativistic Brueckner-Hartree-Fock theory. This effective interaction is constructed by adding a number of pseudoparticles to the mesons used to construct one-boson-exchange (OBE) models of the nuclear force. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange, while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation

  14. Geometry and time scales of self-consistent orbits in a modified SU(2) model

    International Nuclear Information System (INIS)

    Jezek, D.M.; Hernandez, E.S.; Solari, H.G.

    1986-01-01

    We investigate the time-dependent Hartree-Fock flow pattern of a two-level many fermion system interacting via a two-body interaction which does not preserve the parity symmetry of standard SU(2) models. The geometrical features of the time-dependent Hartree-Fock energy surface are analyzed and a phase instability is clearly recognized. The time evolution of one-body observables along self-consistent and exact trajectories are examined together with the overlaps between both orbits. Typical time scales for the determinantal motion can be set and the validity of the time-dependent Hartree-Fock approach in the various regions of quasispin phase space is discussed

  15. Theoretical investigation of molecular structure and vibrational spectra of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile molecule

    International Nuclear Information System (INIS)

    Avci, D.

    2005-01-01

    The molecular geometry and vibrational frequencies of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile in the ground state have been calculated using the Hartree- Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 4,5-bis-(2-isopropyl-5-methylphenoxy) phthalonitrile with calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems

  16. Molecular structure and vibrational spectra of 6-methylquinoline and 8-methylquinoline molecules by quantum mechanical methods

    International Nuclear Information System (INIS)

    Kurt, M.

    2005-01-01

    The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems

  17. Large scale nuclear structure studies

    International Nuclear Information System (INIS)

    Faessler, A.

    1985-01-01

    Results of large scale nuclear structure studies are reported. The starting point is the Hartree-Fock-Bogoliubov solution with angular momentum and proton and neutron number projection after variation. This model for number and spin projected two-quasiparticle excitations with realistic forces yields in sd-shell nuclei similar good results as the 'exact' shell-model calculations. Here the authors present results for a pf-shell nucleus 46 Ti and results for the A=130 mass region where they studied 58 different nuclei with the same single-particle energies and the same effective force derived from a meson exchange potential. They carried out a Hartree-Fock-Bogoliubov variation after mean field projection in realistic model spaces. In this way, they determine for each yrast state the optimal mean Hartree-Fock-Bogoliubov field. They apply this method to 130 Ce and 128 Ba using the same effective nucleon-nucleon interaction. (Auth.)

  18. Quantities Ts[n] and Tc[n] in density-functional theory

    International Nuclear Information System (INIS)

    Zhao, Q.; Parr, R.G.

    1992-01-01

    Levy's constrained-search procedure [Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)] is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies T s and T c , for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H - through F 7+ and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density

  19. Gamma spectroscopical studies of strongly deformed rotational bands in 73Br and 79Sr

    International Nuclear Information System (INIS)

    Heese, J.

    1989-01-01

    In the framework of this thesis the excitation structures of the nuclei 73 Br and 79 Sr were studied. For the population of high-spin states the reactions 40 Ca( 36 Ar,3p) 73 Br, -58 Ni( 24 Mg,2αp) 73 Br and 58 Ni( 24 Mg,2pn) 79 Sr were used. The level scheme of 73 Br could be extended by γγ coincidence measurements by 18 new states up to the spins 45/2 + respectively 45/2 - . DSA lifetime measurements yielded information about the deformations of the observed rotational bands. The conversion coefficients of the low-energetic transitions in the range of the excitation spectrum below 500 keV were determined and allowed the assignments of spins and parities. Furthermore the converted decay of the 27-keV state was observed for the first time, from the measured intensities of the electron line the lifetime of this state was estimated to 1.1 ≤ τ ≤ 9.1 μs. The measurement of the lifetime and the g factor of the isomeric 240-keV state confirmed the already known spin values and allowed statements on the particle structure. Lifetime measurements in 79 Sr were performed up to the states 21/2 + and 17/2 - . They yielded informations on E2 and M1 transition strengthened in the rotational bands. The transition strengths calculated from the lifetimes show that both nuclei are strongly prolate deformed. The sign of the deformation could be concluded in the case of 73 Br from the observed band structure, in 79 Sr it was calculated from E2/M1 mixing ratios. The E2-transition strengths show a reduction in both nuclei in the region of the g 9/2 proton alignment. Alignment effects in the rotational bands were discussed in the framework of the cranked shell model. Microscopical calculations in the Hartree-Fock-Bogolyubov cranking model with a deformed Woods-Saxon potential were performed. (orig./HSI) [de

  20. An effective Skyrme-type interaction for the calculation of nuclear structures of the whole mass table

    International Nuclear Information System (INIS)

    Waroquier, M.E.L.

    1982-01-01

    The Hartree-Fock-Bogolyubov formalism is extended for 3 body interactions and applied to spherical nuclei. The structure of the proposed extension of the Skyrme-type interaction is given, together with the analytical expression of the corresponding Hartree-Fock differential equation. The Skyrme-force parameters are modified in order to be able to reproduce the ground state properties. The problem of the spin-stability of the proposed interaction is treated. The Skyrme-interaction is applied as particle-hole interaction and saturation properties are studied. Structure of the charge, neutron density distributions and changes introduced by adding protons or neutrons are treated. (MDC)

  1. Microscopic description of low-energy nuclear collisions: review and perspective

    International Nuclear Information System (INIS)

    Bonche, Paul

    2000-01-01

    The primary goal of this lecture is a review of the microscopic approaches to nuclear reactions. Semi-phenomenological theories will not be discussed. First the Time-Dependent Hartree-Fock formalism is recalled. The effective nucleon-nucleon interactions used in TDHF calculations are discussed. Applications to collisions are presented in different approximation scheme, one-dimensional dynamics, approximate three-dimensional ones.... Finally two microscopic extensions beyond mean-field are reviewed: the variational principal of Balian and Veneroni and the implementation of residual two-body interactions in the Time-Dependent Density Matrix (TDDM) and the Extended Time-Dependent Hartree-Fock schemes (ET-DHF). (author)

  2. A theoretical study on the photoionization of the valence orbitals of phosphine

    Directory of Open Access Journals (Sweden)

    Nascimento Edmar M.

    2006-01-01

    Full Text Available We report a theoretical study on the photoionization of phosphine in the static-exchange level and frozen core approximation, using the method of continued fractions. The main subject of the present study is to investigate in which extent the Hartree-Fock description of the target applied to molecular photoionization is valid. Also, the role played by multichannel coupling is analysed. Our study shows that single-channel Hartree-Fock calculations can provide reliable results except for photon energies near the photoionization threshold.

  3. Coulomb correlations in many-electron systems on the level of self-consistent fields

    International Nuclear Information System (INIS)

    Warken, M.

    1991-06-01

    It was the aim of this thesis to show means and ways, in order to regard Coulomb correlation already on the SCF level. As mean to facilitate this general averaged fields should serve. For this first in chapter I was shown, how by means of suitable gauge fixings terms into effective potentials of the Hartree-Fock or g-Hartree type are introduced, which permit an interpretation as correlation density or as effective coupling constant. The following considerations were exemplarily performed on the cases g-Hartree (in Coulomb gauge) and on f-Hartree-Fock. (orig./HSI) [de

  4. 2nd derivatives of the electronic energy in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Dam, H. van

    2001-08-01

    This document details the equations needed to implement the calculation of vibrational frequencies within the density functional formalism of electronic structure theory. This functionality has been incorporated into the CCP1 DFT module and the required changes to the application programmers interface are outlined. Throughout it is assumed that an implementation of Hartree-Fock vibrational frequencies is available that can be modified to incorporate the density functional formalism. Employing GAMESS-UK as an example the required changes to the Hartree-Fock code are outlined. (author)

  5. Some aspects of nuclear dynamics

    International Nuclear Information System (INIS)

    Gregoire, C.

    1987-01-01

    First the BBGKY hierarchy of equations is presented; the method developed here lies on a reduction procedure of a many body density distribution function. From the equations, Hartree and Hartree-Fock approximations are deduced, and time dependent Hartree-Fock equation. Then two derivations of a nuclear reaction kinetic equation are presented: the Woldmann-Snider equation and the Botermans-Malfliet equation. The Wigner transformation is used and the Landau-Vlasov equation is studied. (Or Vlasov-Uehling-Uhlenbeck or Boltzmann-Uehling-Uhlenbeck equation). Keypoints of approximate solutions are mentioned. Simulation calculations of phenomenological collisions are shown. Then dynamics of heavy ion reactions is studied from results presented

  6. Knock-on type exchange and the density dependence of an effective interaction

    International Nuclear Information System (INIS)

    Jeukenne, J.P.; Mahaux, C.

    1981-01-01

    We investigate the origin of the density-dependence of the strength of an effective interaction previously derived from a Brueckner-Hartree-Fock calculation of the optical-model potential in nuclear matter. From the analysis of a model based on the Hartree-Fock approximation and on a Yukawa interaction with a Majorana exchange component, we study to what extent this dependence derives from the momentum-dependence of the exchange contribution of the knock-on type. The model is also used to discuss zero-range pseudopotential methods for including this knock-on contribution. (orig.)

  7. Predicted NMR properties of noble gas hydride cations RgH +

    Science.gov (United States)

    Cukras, Janusz; Sadlej, Joanna

    2008-12-01

    The NMR shielding constants and, for the first time, the spin-spin coupling constants of Rg and H in RgH + compounds for Rg = Ne, Ar, Kr, Xe have been investigated by non-relativistic Hartree-Fock (HF) and relativistic Dirac-Hartree-Fock (DHF) methods. Electron-correlation effects have been furthermore calculated using SOPPA and CCSD at the non-relativistic level. The correlation effects are large on both parameters and opposite to the relativistic effects. The results indicate that both the relativistic and correlation effects need to be taken into account in a quantitative computations, especially in the case of the spin-spin coupling constants.

  8. Microscopic theories for collective motions of large amplitude

    International Nuclear Information System (INIS)

    Souza Cruz, F.F. de.

    1986-01-01

    The many proposals of ''Collective Paths'' that have appeared in literature, were derived through a local analysis of the Time Dependent Hartree Fock dynamics. Those proposals were compared and validity conditions obtained for Semiclassical Hamiltonians which have only quadratic terms in momenta. A careful analysis of the parametrization of Slater Determinants allowed us to exploit the geometrical features of the Time Dependent Hartree Fock Theory and construct the Paths in a covariant way. The analysis was applied to a three level model (Su(3)). (author) [pt

  9. Electric dipole transitions for four-times ionized cerium (Ce V)

    Energy Technology Data Exchange (ETDEWEB)

    Usta, Betül Karaçoban, E-mail: bkaracoban@sakarya.edu.tr; Akgün, Elif, E-mail: elif.akgun@ogr.sakarya.edu.tr; Alparslan, Büşra, E-mail: busra.alparslan1@ogr.sakarya.edu.tr [Physics Department, Sakarya University, 54187, Sakarya (Turkey)

    2016-03-25

    We have calculated the transition parameters, such as wavelengths, oscillator strengths, and transition probabilities (or rates), for the electric dipole (E1) transitions in four-times ionized cerium (Ce V, Z = 58) by using the multiconfiguration Hartree-Fock method within the framework of Breit-Pauli (MCHF+BP) relativistic corrections and the relativistic Hartree-Fock (HFR) method. The obtained results have been compared with other works available in literature. A discussion of these calculations for Ce V in this study has also been in view of the MCHF+BP and HFR methods.

  10. Microscopic optical potential for 208Pb in the nuclear structure approach

    International Nuclear Information System (INIS)

    Bernard, V.; Nguyen Van Gai.

    1979-04-01

    The optical potential for nucleon- 208 Pb scattering below 30 MeV is calculated microscopically as the sum of a real Hartree-Fock term and a complex correction term arising from the coupling to excited states of the target. The Skyrme effective interaction is used to generate the Hartree-Fock field, the RPA excited states and the coupling. A complex local equivalent potential is defined and used to calculate scattering and absorption cross-sections. The real part of the optical potential is reasonably well described in this approach while the imaginary part is too weak. Inclusion of rearrangement processes could improve the agreement with experiment

  11. Roothaan approach in the thermodynamic limit

    International Nuclear Information System (INIS)

    Gutierrez, G.; Plastino, A.

    1982-01-01

    A systematic method for the solution of the Hartree-Fock equations in the thermodynamic limit is presented. The approach is seen to be a natural extension of the one usually employed in the finite-fermion case, i.e., that developed by Roothaan. The new techniques developed here are applied, as an example, to neutron matter, employing the so-called V 1 Bethe homework potential. The results obtained are, by far, superior to those that the ordinary plane-wave Hartree-Fock theory yields

  12. Theoretical studies of atomic transitions. Progress report, March 15, 1985-March 14, 1986

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1986-01-01

    A brief description of the research program for atomic studies is given. The program includes an effort to combine the Multi-Configuration Hartree-Fock (MCHF) method with Many-Body Perturbation Theory and the development of a database system for atomic data generated by the atomic structure package. 6 refs

  13. Investigation of high spin structure of N ∼ 28 nuclei with PHF model

    International Nuclear Information System (INIS)

    Naik, Z.

    2016-01-01

    Nucleus in 50 mass shows verity of high spin phenomena. Some of them are K-Isomer, Band termination, States Beyond Band termination, Superdeformed Structure, Shape co-existence and many more. Some of these phenomena with Projected Hartree-Fock (PHF) model are addressed and the microscopic structure associate with them is discussed

  14. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    pp 815-826 Research Articles. Soliton dynamics in a modified Yakushevich model · P C Dash M Panigrahi · More Details Fulltext PDF. pp 827-839 Research Articles. Shape change in Hf, W and Os-isotopes: A non-relativistic Hartree-Fock versus relativistic Hartree approximation · Z Naik B K Sharma T K Jha P Arumugam ...

  15. Quantal theory of heavy ion scattering in a three-dimensional TDHF model

    International Nuclear Information System (INIS)

    Cusson, R.Y.

    1977-01-01

    The fast Fourier transform and the predictor corrector method are used to solve the time-dependent Hartree-Fock equations. The equations are then used to calculate the electric scattering of heavy ions, concentrating on 16 O + 16 O and 14 N + 12 C

  16. Mean-field models and exotic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Bender, M; Buervenich, T; Maruhn, J A; Greiner, W [Inst. fuer Theoretische Physik, Univ. Frankfurt (Germany); Rutz, K [Inst. fuer Theoretische Physik, Univ. Frankfurt (Germany); [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany); Reinhard, P G [Inst. fuer Theoretische Physik, Univ. Erlangen (Germany)

    1998-06-01

    We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei. Test cases are superheavy nuclei and neutron-rich Sn isotopes. New information in this regime helps to fix hitherto loosely determined aspects of the models. (orig.)

  17. Reconstruction of atomic effective potentials from isotropic scattering factors

    International Nuclear Information System (INIS)

    Romera, E.; Angulo, J.C.; Torres, J.J.

    2002-01-01

    We present a method for the approximate determination of one-electron effective potentials of many-electron systems from a finite number of values of the isotropic scattering factor. The method is based on the minimum cross-entropy technique. An application to some neutral ground-state atomic systems has been done within a Hartree-Fock framework

  18. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    The structure of the collective bands in 77Kr is investigated within our deformed shell model (DSM) based on Hartree-Fock states. The different levels are classified into collective bands on the basis of their (2) values. The calculated = 5/2+ ground band agrees reasonably well with the experiment. An attempt has been ...

  19. Finite-field evaluation of the Lennard-Jones atom-wall interaction constant C3 for alkali-metal atoms

    International Nuclear Information System (INIS)

    Johnson, W.R.; Dzuba, V.A.; Safronova, U.I.; Safronova, M.S.

    2004-01-01

    A finite-field scaling method is applied to evaluate the Lennard-Jones interaction constant C 3 for alkali-metal atoms. The calculations are based on the relativistic single-double approximation in which single and double excitations of Dirac-Hartree-Fock wave functions are included to all orders in perturbation theory

  20. rhf and dft study of the molecular properties of the malaria drug

    African Journals Online (AJOL)

    USER

    The molecular geometries of the common malaria drug Proguanil in gas phase, water and Ethanol have been studied using ab- initio Quantum Chemical calculations at the Restricted Hartree-Fock ... In this research article; we provide a ..... through Emeritus Professor scheme (Grant ... “Synthesis and biological properties of.

  1. Lower bounds for the ground states of He-isoelectronic series

    International Nuclear Information System (INIS)

    Fraga, Serafin

    1981-01-01

    A formulation, based on the concept of null local kinetic energy regions, has been developed for the determination of lower bounds for the ground state of a two-electron atom. Numerical results, obtained from Hartree-Fock functions, are presented for the elements He through Kr of the two-electron series

  2. Theoretical Studies Of Molecular Structure And Vibrational Spectra Of 5-Aminolevulinic Acid Hexyl Ester

    International Nuclear Information System (INIS)

    Comert, H.

    2010-01-01

    The molecular geometry and vibrational frequencies of The 5-Aminolevulinic acid's hexyl ester (ALA-H) in the ground state have been calculated using Hartree-Fock (HF) and Density functional method (B3LYP) with 6-31++G(d) basis set. The calculated vibrational spectra and geometric parameters of title compound were compered with experimental ones.

  3. Molecular bonding in SF6 measured by elastic electron scattering

    International Nuclear Information System (INIS)

    Miller, J.D.; Fink, M.

    1992-01-01

    Elastic differential cross-section measurements of gaseous SF 6 were made with 30 keV electrons in the range of 0.25 bohrs -1 ≤s≤10 bohrs -1 . Structural parameters derived in this study closely matched those found in an earlier total (elastic plus inelastic) scattering investigation. Multiple-scattering effects were incorporated in the structural refinement. The discrepancies between the independent atom model and the measured differential cross section reproduce earlier total scattering results for momentum transfers of greater than 5 bohrs -1 . By extending the measurements to smaller s values, a closer examination of a Hartree--Fock calculation for SF 6 was possible. It was found that the difference curve obtained from the Hartree--Fock calculation matched the experimental data in this region. A more quantitative analysis was performed using the analytic expressions of Bonham and Fink to compute moments of the molecular charge distribution from the differential cross-section data. Comparison of these results with similar fits to the Hartree--Fock calculation confirmed the good agreement between the Hartree--Fock calculation and the current elastic data

  4. Spatial dependence of pair correlations (nuclear scissors)

    International Nuclear Information System (INIS)

    Bal'butsev, E.B.; Malov, L.A.

    2009-01-01

    The solution of time-dependent Hartree-Fock-Bogolyubov equations by the Wigner function moments method leads to the appearance of low-lying modes whose description requires accurate knowledge of the anomalous density matrix. It is shown that calculations with the Woods-Saxon potential satisfy this requirement

  5. Calculations of transitions in singly ionised iron

    International Nuclear Information System (INIS)

    Donnelly, M.P.

    1999-04-01

    The thesis gives a general overview of the atomic structure, introducing the relevant quantum mechanical concepts. Theoretical methods for determining the wave functions, like the Hartree-Fock Methode and the Hylleraas-Undheim Principle are discussed. Methods for obtaining atomic data by theoretical and by experimental means are discussed. Finally sextet transitions in FeII are treated in some detail

  6. Application of potential

    International Nuclear Information System (INIS)

    Petris, L.

    1979-01-01

    This report summarizes the results obtained with the nucleon-nucleon potential presented previously for: 1) the deuteron properties and wave function, 2) a Hartree-Fock calculation on O 16 , and 3) the perturbation V-matrix and G-matrix results for the potential in relation to the results of other potentials and to saturation

  7. Closed-shell variational quantum Monte Carlo simulation for the ...

    African Journals Online (AJOL)

    Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code. ... Nigeria Journal of Pure and Applied Physics ... The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock (RHF) scheme.

  8. Translationally invariant self-consistent field theories

    International Nuclear Information System (INIS)

    Shakin, C.M.; Weiss, M.S.

    1977-01-01

    We present a self-consistent field theory which is translationally invariant. The equations obtained go over to the usual Hartree-Fock equations in the limit of large particle number. In addition to deriving the dynamic equations for the self-consistent amplitudes we discuss the calculation of form factors and various other observables

  9. Self-consistent calculation of atomic structure for mixture

    International Nuclear Information System (INIS)

    Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping

    2000-01-01

    Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed

  10. Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Feller, D.F.

    1979-01-01

    The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.

  11. Variational approach to magnetic moments

    Energy Technology Data Exchange (ETDEWEB)

    Lipparini, E; Stringari, S; Traini, M [Dipartimento di Matematica e Fisica, Libera Universita di Trento, Italy

    1977-11-07

    Magnetic moments in nuclei with a spin unsaturated core plus or minus an extra nucleon have been studied using a restricted Hartree-Fock approach. The method yields simple explicit expressions for the deformed ground state and for magnetic moments. Different projection techniques of the HF scheme have been discussed and compared with perturbation theory.

  12. Microscopic evaluation of the nuclear dipole polarizability

    Energy Technology Data Exchange (ETDEWEB)

    Lipparini, E; Orlandini, G; Stringari, S; Traini, M [Trento Univ. (Italy). Dept. di Matematica e Fisica

    1977-12-01

    The dipole polarizability sum rule has been evaluated by means of a restricted Hartree-Fock approach. The method leads to a simple and analytical expression for the dipole polarizability. Explicit calculations have been performed in /sup 16/O and /sup 40/Ca with different types of interaction.

  13. Shape transition and collective dynamics in even 94-100Zr nuclei

    International Nuclear Information System (INIS)

    Skalski, J.; Heenen, P.H.; Flocard, H.; Bonche, P.

    1992-01-01

    Quadrupole and octupole excitations in even 94-100 Zr nuclei were studied within the fully microscopic generator coordinate method, using a basis generated by the self-consistent Hartree-Fock method with the Skyrme force. Results relevant for the A=100 shape transition and for the octupole mode properties are reported. (authors) 17 refs., 1 fig., 1 tab

  14. Semiclassical description of hot nuclear systems

    International Nuclear Information System (INIS)

    Brack, M.

    1984-01-01

    We present semiclassical density variational calculations for highly excited nuclear systems. We employ the newly derived functionals tau[rho] and sigma[rho] of the extended Thomas-Fermi (ETF) model, generalized to finite temperatures. Excellent agreement is reached with Hartree-Fock (HF) results. We also calculated the fission barrier of 240 Pu as a function of the nuclear temperature

  15. Variationally-optimized muffin-tin potentials for band calculations

    International Nuclear Information System (INIS)

    Pant, M.M.

    1979-09-01

    A method is suggested to determine the best local periodic crystal potential V(r) by minimizing the Hartree-Fock expectation value of the energy. The explicit form of the integral equation for the local exchange potential is obtained for the special case of the Muffin-tin aproximation. (author)

  16. Time-dependent restricted-active-space self-consistent eld theory: Formulation and application to laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    We have developed a new theoretical framework for time-dependent many-electron problems named time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory. The theory generalizes the multicongurational time-dependent Hartree-Fock (MCTDHF) theory by truncating the expansion...

  17. Tempered orbital energies and the potential curve within a molecule

    International Nuclear Information System (INIS)

    Anno, T.; Sakai, Y.

    1979-01-01

    It is shown that the sum of the tempered orbital energies behaves much the same way as does the some of the Hartree--Fock orbital energies. The H 2 moluecule in its minimum basis set description is chosen as an example and comparison of orbital energies is carried out

  18. Condensate growth in trapped Bose gates

    NARCIS (Netherlands)

    Bijlsma, M.J.; Zaremba, E.; Stoof, H.T.C.

    2000-01-01

    We study the dynamics of condensate fromation in an inhomogeneous trapped Bose gas with a positive interatomic scattering length. We take into account both the nonequilibrium kinetics of the thermal cloud and the Hartree-Fock mean-field efects in the condensed and the noncondensed parts of the gas.

  19. Condensate growth in trapped Bose gases

    NARCIS (Netherlands)

    Bijlsma, M.J.; Zaremba, E.; Stoof, H.T.C.

    2000-01-01

    We study the dynamics of condensate formation in an inhomogeneous trapped Bose gas with a positive interatomic scattering length. We take into account both the nonequilibrium kinetics of the thermal cloud and the Hartree-Fock mean-field effects in the condensed and the noncondensed parts of the gas.

  20. Densities, form factors, transitions and multipole moments in the s-d shell, with the Skyrme force

    International Nuclear Information System (INIS)

    Oliveira, D.R. de; Mizrahi, S.S.

    1977-09-01

    The nuclear densities, radii, multipole moments, form-factors and transition probabilities obtained for the A = 4n type of nuclei in the s-d shell are reported, using the Hartree-Fock wave functions calculated with the Skyrme force. Experimental data and theoretical values derived by others are shown for comparison [pt

  1. Hypernuclei and nuclear structure

    International Nuclear Information System (INIS)

    Rayet, M.

    1977-01-01

    The relations between several aspects of nuclear structure and the Λ hyperon properties inside nuclei are discussed, particularly in connexion with the possibilities offered by the development of new experimental techniques. It is emphasized that Hartree-Fock methods provide an interesting tool for predicting hypernuclear phenomena where the Λ hyperon may be used as a probe of the nucleus [fr

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Abstract. The structure and coordination chemistry of boron porphyrin complexes B2OX2 (TYPP) (X = OH, F; Y = Cl, CH3) in connection with its chemical reactivity are analyzed at ab initio density functional theory B3LYP/6-31G∗ and restricted Hartree-Fock RHF/6-31G∗ levels of theory. Global reactivity and local selectivity ...

  3. Ab Initio Calculations of Oxosulfatovanadates

    DEFF Research Database (Denmark)

    Frøberg, Torben; Johansen, Helge

    1996-01-01

    Restricted Hartree-Fock and multi-configurational self-consistent-field calculations together with secondorder perturbation theory have been used to study the geometry, the electron density, and the electronicspectrum of (VO2SO4)-. A bidentate sulphate attachment to vanadium was found to be stabl...

  4. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  5. Giant resonances in the deformed continuum

    International Nuclear Information System (INIS)

    Nakatsukasa, T.; Yabana, K.

    2004-01-01

    Giant resonances in the continuum for deformed nuclei are studied with the time-dependent Hartree-Fock (TDHF) theory in real time and real space. The continuum effect is effectively taken into account by introducing a complex Absorbing Boundary Condition (ABC). (orig.)

  6. The temperature dependence of giant resonances in high-excited nucleus

    International Nuclear Information System (INIS)

    Li Ming; Song Hongqiu

    1991-01-01

    The Hartree-Fock equation and the linear response theory in finite temperature are used to calculate the positions and transition strenghths of the giant resonances of high-excited nucleus Pb 208 . The result shows a downward shift and a broadening of the giant resonance energies as temperatrue increases

  7. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

    NARCIS (Netherlands)

    de Jong, G.T.; Sola, M.; Visscher, L.; Bickelhaupt, F.M.

    2004-01-01

    To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory,

  8. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

    DEFF Research Database (Denmark)

    Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek

    2016-01-01

    Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for non-relativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton and xenon dimers and free atoms. Relativistic...

  9. Optimization of parameters for the extended Hueckel method starting from ab-initio atomic calculations

    International Nuclear Information System (INIS)

    Branda, M.M.; Ferullo, R.; Castellani, N.J.

    1990-01-01

    The application of an atomic Hartree-Fock-Slater method is exposed in the present work for the simultaneous obtainment of all parameters used in the extended Hueckel method with charge interaction (IEH): The diagonal elements of the Hamiltonian, the constants of the quadratic relation between. (Author). 16 refs., 3 tabs

  10. Mean-field models and exotic nuclei

    International Nuclear Information System (INIS)

    Bender, M.; Buervenich, T.; Maruhn, J.A.; Greiner, W.; Rutz, K.; Reinhard, P.G.

    1998-01-01

    We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei. Test cases are superheavy nuclei and neutron-rich Sn isotopes. New information in this regime helps to fix hitherto loosely determined aspects of the models. (orig.)

  11. Self-consistent description of the SHFB equations for 112Sn

    Science.gov (United States)

    Ghafouri, M.; Sadeghi, H.; Torkiha, M.

    2018-03-01

    The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.

  12. An HFB scheme in natural orbitals

    International Nuclear Information System (INIS)

    Reinhard, P.G.; Rutz, K.; Maruhn, J.A.

    1997-01-01

    We present a formulation of the Hartree-Fock-Bogoliubov (HFB) equations which solves the problem directly in the basis of natural orbitals. This provides a very efficient scheme which is particularly suited for large scale calculations on coordinate-space grids. (orig.)

  13. The inclusion of electron correlation in intermolecular potentials: Applications to the formamide dimer and liquid formamide

    DEFF Research Database (Denmark)

    Brdarski, S.; Åstrand, P.-O.; Karlström, G.

    2000-01-01

    dipole moment is 11% lower at the MP2 level than at the Hartree-Fock (HF) level, whereas the isotropic part of the polarizability is increased by 36% by adding electron correlation and using a considerably larger basis set. The atomic charges, dipole moments and polarizabilities obtained at the HF level...

  14. Effective interaction for relativistic mean-field theories of nuclear structure

    International Nuclear Information System (INIS)

    Ai, H.B.; Celenza, L.S.; Harindranath, A.; Shakin, C.M.

    1987-01-01

    We construct an effective interaction, which when treated in a relativistic Hartree-Fock approximation, reproduces rather accurately the nucleon self-energy in nuclear matter and the Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations. This effective interaction is constructed by adding Born terms, describing the exchange of pseudoparticles, to the Born terms of the Dirac-Hartree-Fock analysis. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation

  15. Density functional theory study of vibrational spectra, and ...

    Indian Academy of Sciences (India)

    The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational ...

  16. RHF and DFT study of the optimized molecular structure and atomic ...

    African Journals Online (AJOL)

    Restricted HartreeFock (RHF) and Density Functional Theory (DFT) studies were carried out on the organic semi conductor material Pentacene. 6-31G and 6-31G* basis sets were used to optimize the molecule and compute the charge distribution at both levels of theory. The results show that the Carbon-Hydrogen bonds in ...

  17. 68 - 75 Galadanchi et al.c

    African Journals Online (AJOL)

    User

    Restricted HartreeFock (RHF) and Density Functional Theory (DFT) studies were carried out on the organic semi ... arrays), organic light emitting diodes (OLEDs), solar cells and low-cost devices (Kitamura,Arakawa, 2008;. Hwan et al.2004; Byoungnan,2008). Organic semiconductors are materials with semiconducting.

  18. Self-consistent field with pseudowavefunctions

    International Nuclear Information System (INIS)

    Szasz, L.

    1976-01-01

    A computational method is given in which the energy of an atom is computed by using pseudowavefunctions only. The method centers on a model energy expression E/sub M/ which is similar to the Hartree--Fock energy expression, but contains only pseudowavefunctions. A theorem is proved according to which the Hartree--Fock orbitals can be transformed by a linear transformation into a set of uniquely defined pseudowavefunctions which have the property that, when substituted into E/sub M/, this quantity will closely approximate the Hartree--Fock energy E/sub F/. The new method is then formulated by identifying the total energy of an atom with the minimum of E/sub M/. Application of the energy minimum principle leads to a set of equations for the pseudowavefunctions which are similar to but simpler than the Hartree--Fock equations. These equations contain pseudopotentials for which explicit expressions are derived. The possibility of replacing these pseudopotentials by simpler model potentials is discussed, and the criteria for the selection of the model potential are outlined

  19. Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

    DEFF Research Database (Denmark)

    Strange, M.; Rostgaard, Carsten; Hakkinen, H.

    2011-01-01

    suggest that more complex gold-thiolate structures where the thiolate anchors are chemically passivated by Au adatoms are responsible for the measured conductance. Analysis of the energy level alignment obtained with DFT, Hartree-Fock, and GW reveals the importance of self-interaction corrections...

  20. Scattering resonances in a degenerate Fermi gas

    DEFF Research Database (Denmark)

    Challis, Katharine; Nygaard, Nicolai; Mølmer, Klaus

    2009-01-01

    We consider elastic single-particle scattering from a one-dimensional trapped two-component superfluid Fermi gas when the incoming projectile particle is identical to one of the confined species. Our theoretical treatment is based on the Hartree-Fock ground state of the trapped gas...

  1. effect of side chain length on the stability and structural properties of 3

    African Journals Online (AJOL)

    Preferred Customer

    We report on the effect of the alkoxy chain length on the thermodynamic ... studied by Hartree-Fock (HF) and Density Functional Theory (DFT) methods. ..... with longer alkoxy substituents on the phenyl ring have lesser value of change in Gibbs ...

  2. A few methods for the theory of collective motions and collisions

    International Nuclear Information System (INIS)

    Giraud, B.G.

    1984-01-01

    In this series of lectures the time-dependent Hartree-Fock theory of nuclear motions and collisions are treated for collective motion only. For the theory of collisions a representation, the boosted shell model, is proposed in which matrix elements of the T-matrix are easier to evaluate via a variational principle

  3. On photoionization in the hard X-ray region

    International Nuclear Information System (INIS)

    Amusia, M Ya; Chernysheva, L V; Yarzhemsky, V G

    2014-01-01

    It is demonstrated that recent experiments on ionization of 3p and 3s electrons in Ni film and solid body [1] cannot be described in the frames of Hartree-Fock or the random phase approximation with exchange. The deviation is so big that from the theoretical side it requires inclusion of huge and yet unknown effects.

  4. Analytical relativistic self-consistent-field calculations for atoms

    International Nuclear Information System (INIS)

    Barthelat, J.C.; Pelissier, M.; Durand, P.

    1980-01-01

    A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions

  5. The Hondo 15 program for calculation of molecule electronic structure: its adaptation to Cyber 170/750 system of IEAv and use manual

    International Nuclear Information System (INIS)

    Rosato, A.; Pinheiro, A.M.B.S.; Ornellas, F.R.; Roberto Neto, O.

    1985-01-01

    The HONDO/5 program, herein described, performs a Hartree-Fock-Roothaan type calculation in molecules employing Gaussian type functions in the expansion of the molecular orbitals. After a brief exposition of the method upon which the theory is based, a new manual is presented in a more detailed version than the original one. (Author) [pt

  6. On equations of motion on complex grassman manifold

    International Nuclear Information System (INIS)

    Berceanu, S.; Gheorghe, A.

    1989-02-01

    We investigate the equations of motion on the 'classical' phase space which corresponds to quantum state space in the case of the complex Grassmann manifold appearing in the Hartree-Fock problem. First and second degree polynomial Hamiltonians in bifermion operators are considered. The 'classical' motion corresponding to linear Hamiltonians is described by a Matrix Riccati equation.(authors)

  7. High energy nucleus-nucleus scattering and matter radius of unstable nucleus

    International Nuclear Information System (INIS)

    Sato, H.; Okuhara, Y.

    1985-07-01

    The interaction cross sections of high energy nucleus-nucleus scattering have been studied with the Glauber Model and Hartree-Fock like variational calculation for the nuclear structure. It is found that the experimental interaction cross sections of the light unstable nucleus-stable nucleus scatterings measured by INS-LBL collaboration are well reproduceable. (author)

  8. Ground state phase diagram of extended attractive Hubbard model

    International Nuclear Information System (INIS)

    Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

    1980-08-01

    The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)

  9. Relativistic Hartree-Bogoliubov description of thorium and uranium isotopes

    International Nuclear Information System (INIS)

    Naz, Tabassum; Ahmad, Shakeb

    2016-01-01

    The relativistic Hartree-Bogoliubov (RHB) theory is a relativistic extension of the Hartree-Fock- Bogoliubov theory. It is a unified description of mean-field and pairing correlations and successfully describe the various phenomenon of nuclear structure. In the present work, RHB is applied to study the thorium and uranium isotopes

  10. Ab initio calculation atomics ground state wave function for interactions Ion- Atom

    International Nuclear Information System (INIS)

    Shojaee, F.; Bolori zadeh, M. A.

    2007-01-01

    Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

  11. Study on the energy spectra of sdg odd-A nuclei sup 1 sup 1 sup 5 sup - sup 1 sup 2 sup 3 I with PDHF method

    CERN Document Server

    Liu Ying Tai

    2002-01-01

    The approximate angular-momentum-projected Hartree-Fock (PDHF) method is used to study some odd-A nuclei in the 3s-2d-1g shell: sup 1 sup 1 sup 5 sup - sup 1 sup 2 sup 3 I. Their ground bands and low excited bands are calculated. The calculated results agree well with the experimental spectrum

  12. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

    Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

  13. Comparative studies of atomic independent-particle potentials

    International Nuclear Information System (INIS)

    Talman, J.D.; Ganas, P.S.; Green, A.E.S.

    1979-01-01

    A number of atomic properties are compared in various independent-particle models for atoms. The models studied are the Hartree-Fock method, a variationally optimized potential model, a parametrized analytic form of the same model, parametrized analytic models constructed to fit atomic energy levels, the so-called Hartree-Fock-Slater model, and the Xα model. The physical properties compared are single-particle energy levels, total energies, and dipole polarizabilities. The extent to which the virial theorem is satisfied in the different models is also considered. The atoms Be, Ne, Ar, Kr, and Xe and ions O v and Al iv hav been compared. The results show that the experimental properties can be well represented by several of the independent-particle models. Since it has been shown that the optimized potential models yield wavefunctions that are almost the same as Hartree-Fock wavefunctions, they provide a natural solution to the problem of extending the Hartree-Fock method to excited states

  14. The exponential-S-method in the momentum representation; Die Exponential-S-Methode in der Impulsdarstellung

    Energy Technology Data Exchange (ETDEWEB)

    Stauf, M.

    2007-07-13

    The aim of this work was, to describe the global characteristics like binding energy and radius of atomic nuclei on basis of realistic nucleon nucleon interactions. Because of the strong short-range components of the nucleon nucleon interaction, methods of many-body-theory have to be used, that go beyond mean field method or Hartree Fock method. (orig.)

  15. Linear response at the 4-component relativistic level

    DEFF Research Database (Denmark)

    Saue, T.; Jensen, Hans Jørgen Aagaard

    2003-01-01

    The theory, implementation, and application of linear response at the 4-component relativistic closed-shell Hartree-Fock level based on the concept of quasienergy and time averaging are reported. As such, an efficient AO-driven algorithm is obtained by assigning specific Hermiticity and time...

  16. Polarizable Density Embedding Coupled Cluster Method

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2018-01-01

    by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

  17. Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Rubio, Angel

    2009-01-01

    a microscopic model of the metal-molecule interface, we illustrate the basic features of this renormalization mechanism through systematic GW, Hartree-Fock, and Kohn-Sham calculations for the molecular energy levels as function of the model parameters. We identify two different polarization mechanisms: (i...

  18. Lattice Dynamics of Beryllium from a First-Principles Nonlocal Pseudopotential Approach

    DEFF Research Database (Denmark)

    Walter, F. King; Cutler, P. H.

    1970-01-01

    dielectric-screening function employing the Kohn-Sham approximation for exchange among the conduction electrons. The energy-wave-number characteristic F(q) is constructed from the Hartree-Fock-Slater (HFS) wave function for Be++; this is used to calculate the phonon dispersion relations in the [0001], [011̅...

  19. Comment on "Density functional theory is straying from the path toward the exact functional"

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2017-01-01

    Medvedev et al (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates that the "stra...

  20. Small atoms in superstrong magnetic fields

    International Nuclear Information System (INIS)

    Jones, M.D.; Ortiz, G.

    1996-01-01

    The authors have investigated the ground and excited state properties of two electron atoms using their Fixed-Phase method, including an analysis of exchange and correlation. They present results of their calculations with a trial phase which corresponds to the atomic Hartree-Fock one

  1. Exotic nuclei in self-consistent mean-field models

    International Nuclear Information System (INIS)

    Bender, M.; Rutz, K.; Buervenich, T.; Reinhard, P.-G.; Maruhn, J. A.; Greiner, W.

    1999-01-01

    We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei with emphasis on neutron-rich tin isotopes and superheavy nuclei. (c) 1999 American Institute of Physics

  2. Molecular dynamics of a proguanil derivative | Muhammad | Bayero ...

    African Journals Online (AJOL)

    ... ab-initio Quantum chemical calculations at the Restricted Hatree-Fock (RHF) ... and 6-31++G basis sets were carried out for inclusion of electron correlation. ... The dipole moment of the Proguanil's derivative at both levels of theory is ... Keywords: Proguanil, Density Functional Theory, Restricted Hartree Fock, Gaussian ...

  3. Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

    DEFF Research Database (Denmark)

    Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.

    2013-01-01

    of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree-Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly...

  4. Some comments about the binding interpretation of the EMC effect

    International Nuclear Information System (INIS)

    Chanfray, G.

    1990-01-01

    The effect of binding on the nuclear structure function F 2A , deduced from effective Hartree-Fock theory is much smaller than the result obtained from a microscopic approach including correlations. We show that the contradiction between these two types of conventional nuclear approaches is to a large extent, only apparent since they do not refer to the same degrees of freedom

  5. Simulations and analysis of the Raman scattering and differential Raman scattering/Raman optical activity (ROA) spectra of amino acids, peptides and proteins in aqueous solution

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Nieminen, R. M.; Bohr, Jakob

    2000-01-01

    The Raman and Raman optical activity (ROA) spectra of amino acids and small peptides in aqueous solution have been simulated by density functional theory and restricted Hartree/Fock methods. The treatment of the aqueous environment in treated in two ways. The water molecules in the first hydratio...

  6. Halo nuclei studied by relativistic mean-field approach

    International Nuclear Information System (INIS)

    Gmuca, S.

    1997-01-01

    Density distributions of light neutron-rich nuclei are studied by using the relativistic mean-field approach. The effective interaction which parameterizes the recent Dirac-Brueckner-Hartree-Fock calculations of nuclear matter is used. The results are discussed and compared with the experimental observations with special reference to the neutron halo in the drip-line nuclei. (author)

  7. Accurate Compton scattering measurements for N{sub 2} molecules

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Kohjiro [Advanced Technology Research Center, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma 376-8515 (Japan); Itou, Masayoshi; Tsuji, Naruki; Sakurai, Yoshiharu [Japan Synchrotron Radiation Research Institute (JASRI), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hosoya, Tetsuo; Sakurai, Hiroshi, E-mail: sakuraih@gunma-u.ac.jp [Department of Production Science and Technology, Gunma University, 29-1 Hon-cho, Ota, Gunma 373-0057 (Japan)

    2011-06-14

    The accurate Compton profiles of N{sub 2} gas were measured using 121.7 keV synchrotron x-rays. The present accurate measurement proves the better agreement of the CI (configuration interaction) calculation than the Hartree-Fock calculation and suggests the importance of multi-excitation in the CI calculations for the accuracy of wavefunctions in ground states.

  8. Reaction Kinetics of Acetone Peroxide Formation and Structure Investigations Using Raman Spectroscopy and X-ray Diffraction

    DEFF Research Database (Denmark)

    Jensen, Lars; Mortensen, Peter Mølgaard; Trane, Rasmus

    2009-01-01

    functional theory (DFT)/Hartree-Fock approach. It was not possible from this to assess with certainty which intermediate products formed most extensively in an acetone/hydrogen peroxide mixture. However, it was concluded that the most likely reaction mixture is a mixture of the different intermediate...

  9. Isospin-dependent term in the relativistic microscopic optical potential

    International Nuclear Information System (INIS)

    Rong Jian; Ma Zhongyu; National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou; Chinese Academy of Sciences, Beijing

    2005-01-01

    The isospin-dependence of the relativistic microscopic optical potential is investigated in the Dirac Brueckner-Hartree-Fock approach. The isospin part of the microscopic optical potential is emphasized. A local density approximation is adopted for finite nuclei. Taking 208 Pb as example, the difference between proton and neutron optical potentials is studied and compared with the phenomenological Lane Model potential. (authors)

  10. IR, Raman and SERS studies of methyl salicylate

    Science.gov (United States)

    Varghese, Hema Tresa; Yohannan Panicker, C.; Philip, Daizy; Mannekutla, James R.; Inamdar, S. R.

    2007-04-01

    The IR and Raman spectra of methyl salicylate (MS) were recorded and analysed. Surface enhanced Raman scattering (SERS) spectrum was recorded in silver colloid. The vibrational wave numbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. SERS studies suggest a flat orientation of the molecule at the metal surface.

  11. Design and Experimental Investigation of Pneumatic Movement Mechanism Supported by Mechanic Cam and Crank Shaft

    Directory of Open Access Journals (Sweden)

    Salih KORUCU

    2015-02-01

    Full Text Available The pressurized air is applied to many sectors required purity and velocity. One of these sectors is to use of air as impulsive force in the moving mechanisms. In this study, the movement mechanism prototype worked with compressed air was designed and produced forlight vehicle engine as motorbike and ATV (All-Terrain Vehicle. In developed mechanisms, pneumatic artificial muscles were used for a given movement of crankshaft. A cam system was also designed for synchronization pneumatic muscles. In this way, these muscles transmit the synchronous movement to crankshaft. At the end of the study, the developed mechanism was mounted on an ATV vehicle(110 cc/ Cubic Centimeter, engine displacement capacityand its performance was tested using the four different weights (50, 75, 100 and 150 kg, three different pressures (4, 5 and 6 bar and two different hoses (Ø 6 and Ø 8 mm. By considering experimental results and design criteria, power of the movement mechanism was obtained as 886 Watt. With this study, minimization of energy consumption for movement of passenger cars, and using clean and cheap energy as ATV which can be alternative for single or two passenger vehicles.

  12. Cranking Out Adventure: A Bike Leader's Guide to Trial and Error Touring.

    Science.gov (United States)

    Rohnke, Karl

    The product of a 3,355 mile bicycle trip involving a co-ed group of teenagers and a leader (N=12), this guide to bike riding trips presents practical and philosophical insights gained by the Project Adventure leader who conducted the trip. Detailed lists of pre- and on-trip requirements are presented. Specifically, there are sections devoted to…

  13. Seniority and K-structure of the cranked shell model wave function: Pt. 2

    International Nuclear Information System (INIS)

    Lin Xinwei; Liao Boqin; Tang Xianghong; Wu Chongshi; Zeng Jinyan

    1988-01-01

    The seniority v-structure and the K-structure of the CSM wave function for odd particlernumber system are analysed. For not too high ω (h-bar≤0.5MeV) configurations with v = 1, 3, 5 are dominant for the low-lying bands, while those with v≤7 are negligibly small. Also the K-structure of the low lying bands become very complicated. Calculation shows that the blocking effect is very important for the low-lying bands in low-ω region

  14. The effect of crank position and backrest inclination on shoulder load and mechanical efficiency during handcycling

    NARCIS (Netherlands)

    Arnet, U.; van Drongelen, S.; Schlussel, M.; Lay, V.; van der Woude, L.H.V.; Veeger, H.E.J.

    2014-01-01

    Handbikes come in different models and setups, but only limited knowledge is available on the handbike-user interface. The aim of this study was to identify optimal handbike setups, assuming that in such a setup mechanical efficiency is high, while shoulder load is low. Thirteen subjects with a

  15. The effect of crank position and backrest inclination on shoulder load and mechanical efficiency during handcycling

    NARCIS (Netherlands)

    Arnet, U.; van Drongelen, S.; Schluessel, M.; Lay, V.; van der Woude, L. H. V.; Veeger, H. E. J.

    Handbikes come in different models and setups, but only limited knowledge is available on the handbike-user interface. The aim of this study was to identify optimal handbike setups, assuming that in such a setup mechanical efficiency is high, while shoulder load is low. Thirteen subjects with a

  16. Prediction of crank torque and pedal angle profiles during pedaling movements by biomechanical optimization

    DEFF Research Database (Denmark)

    Farahani, Saeed Davoudabadi; Bertucci, William; Andersen, Michael Skipper

    2015-01-01

    This paper introduces the inverse-inverse dynamics method for prediction of human movement and applies it to prediction of cycling motions. Inverse-inverse dynamics optimizes a performance criterion by variation of a parameterized movement. First, a musculoskeletal model of cycling is built in th...

  17. Iterative scheme for electronic systems: using one-electron Green's functions

    International Nuclear Information System (INIS)

    Hyslop, J.; Rees, D.

    1976-01-01

    An iterative generalization of the minimum principle proposed for electronic systems by Hall, Hyslop, and Rees is investigated. It is shown that this generalization still retains the advantage of using members of a larger class of trial wave functions, for example those with discontinuities, as initial approximations to the wave functions. This scheme has the advantage that, at each stage of iteration, an upper bound is obtained which is at least as good as that obtained previously. The theory is first applied to the hydrogen atom. It is then adapted to estimate the Hartree--Fock energy of the helium atom, the Hartree--Fock limit being obtained after a relatively small number of iterations

  18. Gogny interactions with tensor terms

    Energy Technology Data Exchange (ETDEWEB)

    Anguiano, M.; Lallena, A.M.; Bernard, R.N. [Universidad de Granada, Departamento de Fisica Atomica, Molecular y Nuclear, Granada (Spain); Co' , G. [INFN, Lecce (Italy); De Donno, V. [Universita del Salento, Dipartimento di Matematica e Fisica ' ' E. De Giorgi' ' , Lecce (Italy); Grasso, M. [Universite Paris-Sud, Institut de Physique Nucleaire, IN2P3-CNRS, Orsay (France)

    2016-07-15

    We present a perturbative approach to include tensor terms in the Gogny interaction. We do not change the values of the usual parameterisations, with the only exception of the spin-orbit term, and we add tensor terms whose only free parameters are the strengths of the interactions. We identify observables sensitive to the presence of the tensor force in Hartree-Fock, Hartree-Fock-Bogoliubov and random phase approximation calculations. We show the need of including two tensor contributions, at least: a pure tensor term and a tensor-isospin term. We show results relevant for the inclusion of the tensor term for single-particle energies, charge-conserving magnetic excitations and Gamow-Teller excitations. (orig.)

  19. Compton profiles and electronic structure of HgBr{sub 2} and HgI{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, G.; Dashora, Alpa [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan (India); Sharma, M. [Physics Division, State Forensic Science Laboratory, Jaipur, 302016 Rajasthan (India); Ahuja, B.L. [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan (India)], E-mail: blahuja@yahoo.com

    2010-02-15

    In this paper, we present the first-ever experimental Compton line shapes of HgBr{sub 2} and HgI{sub 2} using {sup 137}Cs Compton spectrometer. To compare our experimental momentum densities, we have computed the Compton profiles using Hartree-Fock and density functional theory within linear combination of atomic orbitals. We have also computed the energy bands and density of states using the linear combination of atomic orbitals and full potential linearized augmented plane wave method. On the basis of equal-valence-electron-density profiles, it is seen that HgI{sub 2} is more covalent than HgBr{sub 2} which is in agreement with the valence charge densities. The experimental isotropic profiles are found to be relatively in better agreement with the Hartree-Fock data. We have also discussed the photoluminescence and detection properties of both the halides.

  20. Wave functions and two-electron probability distributions of the Hooke's-law atom and helium

    International Nuclear Information System (INIS)

    O'Neill, Darragh P.; Gill, Peter M. W.

    2003-01-01

    The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium in position, momentum, and phase space. These are compared with the Hartree-Fock results and the Coulomb holes (the difference between the exact and Hartree-Fock intracules) in position, momentum, and phase space are examined. We then compare these results with analogous results for the ground state of helium using a simple, explicitly correlated wave function