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)
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)
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....
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
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.)
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.)
Energy Technology Data Exchange (ETDEWEB)
Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)
2001-02-01
An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)
International Nuclear Information System (INIS)
Hu, J.; Toki, H.; Wen, W.; Shen, H.
2010-01-01
The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size (Λ∝1.0 -2.0 GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ-meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ-meson energies in the relativistic Hartree-Fock approximation for nuclear matter. (orig.)
Hu, J.; Toki, H.; Wen, W.; Shen, H.
2010-03-01
The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size ( Λ ˜ 1.0 -2.0GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ -meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ -meson energies in the relativistic Hartree-Fock approximation for nuclear matter.
Hartree Fock-type equations in relativistic quantum electrodynamics with non-linear gauge fixing
International Nuclear Information System (INIS)
Dietz, K.; Hess, B.A.
1990-08-01
Relativistic mean-field equations are obtained by minimizing the effective energy obtained from the gauge-invariant energy density by eliminating electro-magnetic degrees of freedom in certain characteristic non-linear gauges. It is shown that by an appropriate choice of gauge many-body correlations, e.g. screening, three-body 'forces' etc. can be included already at the mean-field level. The many-body perturbation theory built on the latter is then expected to show improved 'convergence'. (orig.)
International Nuclear Information System (INIS)
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
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)
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.)
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)
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.
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.)
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
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.
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
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...
Extension of Hartree-Fock theory including tensor correlation in nuclear matter
Hu, Jinniu; Toki, Hiroshi; Ogawa, Yoko
2013-10-01
We study the properties of nuclear matter in the extension of Hartree-Fock theory including tensor correlation using a realistic nucleon-nucleon (NN) interaction. The nuclear wave function consists of the Hartree-Fock and two-particle-two-hole (2p-2h) states, following the concept of the tensor-optimized shell model (TOSM) for light nuclei. The short range repulsion and strong tensor force of realistic NN interaction provide high momentum components, which are taken into account in a many-body framework by introducing 2p-2h states. Single particle states are determined by the variational principle of the total energy with respect to 2p-2h amplitudes and Hartree-Fock (HF) single-particle states. The resulting differential equation is almost identical with that of Brueckner-Hartree-Fock (BHF) theory by taking two-body scattering terms only. We calculate the equation of state (EOS) of nuclear matter in this framework with the Bonn potential as a realistic NN interaction. We found similar results to BHF theory with slightly repulsive effects in the total energy. The relativistic effect is discussed for the EOSs of nuclear matter in both non-relativistic and relativistic frameworks. The momentum distribution has large components at high momenta due to 2p-2h excitations. We also obtain the EOSs of pure neutron matter, where the tensor effect is small in the iso-vector channel.
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.)
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
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)
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
Parallel scalability of Hartree-Fock calculations
Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.
2015-03-01
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.
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
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
Stability of the Hartree-Fock model with temperature
Dolbeault, Jean; Felmer, Patricio; Lewin, Mathieu
2008-01-01
This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced from the variational approach.
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
Multiconfiguration Hartree-Fock calculations for complex atoms
International Nuclear Information System (INIS)
Fischer, C.F.
1984-01-01
The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures
SU(3) versus deformed Hartree-Fock state
International Nuclear Information System (INIS)
Johnson, Calvin W.; Stetcu, Ionel; Draayer, J.P.
2002-01-01
Deformation is fundamental to understanding nuclear structure. We compare two ways to efficiently realize deformation for many-fermion wave functions, the leading SU(3) irreducible representation and the angular-momentum-projected Hartree-Fock state. In the absence of single-particle spin-orbit splitting the two are nearly identical. With realistic forces, however, the difference between the two is nontrivial, with the angular-momentum-projected Hartree-Fock state better approximating an 'exact' wave function calculated in the fully interacting shell model. The difference is driven almost entirely by the single-particle spin-orbit splitting
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
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.
Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII
Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng
2018-06-01
Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.
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
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
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)
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
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
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
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.
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.)
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)
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.)
A Hartree-Fock program for atomic structure calculations
International Nuclear Information System (INIS)
Mitroy, J.
1999-01-01
The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals. It can be obtained over the internet at http://lacebark.ntu.edu.au/j_mitroy/research/atomic.htm Copyright (1999) CSIRO Australia
Hartree-Fock-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)
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)
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
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
The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model
Energy Technology Data Exchange (ETDEWEB)
Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium); Hilaire, S.; Girod, M.; Peru, S. [CEA, DAM, DIF, Arpajon (France)
2016-07-15
We present the Gogny-Hartree-Fock-Bogoliubov model which reproduces nuclear masses with an accuracy comparable with the best mass formulas. In contrast to the Skyrme-HFB nuclear-mass models, an explicit and self-consistent account of all the quadrupole correlation energies is included within the 5D collective Hamiltonian approach. The final rms deviation with respect to the 2353 measured masses is 789 keV in the 2012 atomic mass evaluation. In addition, the D1M Gogny force is shown to predict nuclear and neutron matter properties in agreement with microscopic calculations based on realistic two- and three-body forces. The D1M properties and its predictions of various observables are compared with those of D1S and D1N. (orig.)
Toroidal Superheavy Nuclei in Skyrme-Hartree-Fock Approach
International Nuclear Information System (INIS)
Staszczak, A.; Wong, Cheuk-Yin
2009-01-01
Within the self-consistent constraint Skyrme-Hartree-Fock+BCS model (SHF+BCS), we found equilibrium toroidal nuclear density distributions in the region of superheavy elements. For nuclei with a sufficient oblate deformation (Q 20 < -200 b), it becomes energetically favorable to change the genus of nuclear surface from 0 to 1, i.e., to switch the shape from a biconcave disc to a torus. The energy of the toroidal (genus=1) SHF+BCS solution relative to the compact (genus=0) ground state energy is strongly dependent both on the atomic number Z and the mass number A. We discuss the region of Z and A where the toroidal SHF+BCS total energy begins to be a global minimum
Computational Nuclear Physics and Post Hartree-Fock Methods
Energy Technology Data Exchange (ETDEWEB)
Lietz, Justin [Michigan State University; Sam, Novario [Michigan State University; Hjorth-Jensen, M. [University of Oslo, Norway; Hagen, Gaute [ORNL; Jansen, Gustav R. [ORNL
2017-05-01
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.
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
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)
Energy Technology Data Exchange (ETDEWEB)
Ripka, G [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les fonctions d'onde SU3 de J
Energy Technology Data Exchange (ETDEWEB)
Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires
1968-09-01
Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les
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.
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
Koopmans' theorem in the Hartree-Fock method. General formulation
Plakhutin, Boris N.
2018-03-01
This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.
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
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)
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)
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.)
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
Damping of monopole vibrations in time dependent Hartree-Fock theory
International Nuclear Information System (INIS)
Vautherin, D.; Stringari, S.
1979-01-01
Monopole vibrations in oxygen-16 and calcium-40 have been investigated in time-dependent Hartree-Fock theory. The characteristic damping time obtained is tau approximately 1.5x10 -22 sec. This value is in good agreement with the width of the monopole mode calculated in the random phase approximation
The spectrum of 12C in a multi-configuration Hartree-Fock Basis
International Nuclear Information System (INIS)
Amos, K.; Morrison, I.; Smith, R.; Schmid, K.W.
1981-01-01
The energy level spectrum of 12 C is calculated in a truncated but large shell model space of projected one particle-one hole Hartree Fock determinants using a realistic G-matrix. Predictions of electromagnetic decays and electron scattering form factors are compared with experimental values
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
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
Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.
Nascimento, Daniel R; DePrince, A Eugene
2018-05-08
The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ 2 and Ŝ 3 ) symmetry breaking properties. When imposing Ŝ 2 and Ŝ 3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H 2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ 2 and Ŝ 3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory.
Method of renormalization potential for one model of Hartree-Fock-Slater type
Zasorin, Y V
2002-01-01
A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential
Dirac-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.)
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
An adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems
International Nuclear Information System (INIS)
Baranger, M.; Veneroni, M.
1977-11-01
It is shown how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and one starts from the time-dependent Hartree-Fock equation. To this, the adiabatic approximation is added, and the energy in powers of an adiabatic parameter is expanded, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The adiabatic equations of motion are derived in different ways and their analogy with classical mechanics is stressed. The role of the adiabatic hypothesis and its range of validity, are analyzed in detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given and the moment of inertia under rotation is that of Thouless and Valatin
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
Hajaiej, Hichem
2014-03-01
In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.
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.)
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
Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters
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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.
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)
Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method
Kunz, A. B.; Waber, J. T.
1981-08-01
Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.
Hartree-Fock energies of the doubly excited states of the boron isoelectronic sequence
International Nuclear Information System (INIS)
El-Sherbini, T.M.; Mansour, H.M.; Farrag, A.A.; Rahman, A.A.
1985-08-01
Hartree-Fock energies of the 1s 2 2s 2p ns( 4 P), 1s 2 2s 2p np ( 4 P, 4 D) and 1s 2 2s 2p nd ( 4 P, 4 D); n=3-6 states in the boron isoelectronic sequence are reported. The results show a fairly good agreement with the experimental data of Bromander for O IV. (author)
Ground-state properties of axially deformed Sr isotopes in Skyrme-Hartree-Fock-Bogolyubov method
International Nuclear Information System (INIS)
Yilmaz, A.H.; Bayram, T.; Demirci, M.; Engin, B.; Bayram, T.
2010-01-01
Binding energies, the mean-square nuclear radii, neutron radii, quadrupole moments and deformation parameters to axially deformed Strontium isotopes were evaluated using Hartree-Fock-Bogolyubov method. Shape coexistence was also discussed. The results were compared with experimental data and some estimates obtained within some nuclear models. The calculations were performed for SIy4 set of Skyrme forces and for wide range of the neutron numbers of Sr isotopes
Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock
International Nuclear Information System (INIS)
Henderson, Thomas M.; Scuseria, Gustavo E.
2013-01-01
The accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems
Constant resolution of time-dependent Hartree--Fock phase ambiguity
International Nuclear Information System (INIS)
Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.
1978-01-01
The customary time-dependent Hartree--Fock problem is shown to be ambiguous up to an arbitrary function of time additive to H/sub HF/, and, consequently, up to an arbitrary time-dependent phase for the solution, PHI(t). The ''constant'' (H)'' phase is proposed as the best resolution of this ambiguity. It leads to the following attractive features: (a) the time-dependent Hartree--Fock (TDHF) Hamiltonian, H/sub HF/, becomes a quantity whose expectation value is equal to the average energy and, hence, constant in time; (b) eigenstates described exactly by determinants, have time-dependent Hartree--Fock solutions identical with the exact time-dependent solutions; (c) among all possible TDHF solutions this choice minimizes the norm of the quantity (H--i dirac constant delta/delta t) operating on the ket PHI, and guarantees optimal time evolution over an infinitesimal period; (d) this choice corresponds both to the stationary value of the absolute difference between (H) and (i dirac constant delta/delta t) and simultaneously to its absolute minimal value with respect to choice of the time-dependent phase. The source of the ambiguity is discussed. It lies in the time-dependent generalization of the freedom to transform unitarily among the single-particle states of a determinant at the (physically irrelevant for stationary states) cost of altering only a factor of unit magnitude
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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)
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)
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.
Khoromskaia, Venera; Khoromskij, Boris N
2015-12-21
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.
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.
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
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.)
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
Time-dependent Hartree-Fock studies of the dynamical fusion threshold
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Nakatsukasa Takashi
2012-12-01
Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiateckis macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.
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
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)
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
Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions
Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)
1994-01-01
Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.
Physical Origin of Density Dependent Force of the Skyrme Type within the Quark Meson Coupling Model
International Nuclear Information System (INIS)
Pierre Guichon; Hrayr Matevosyan; N. Sandulescu; Anthony Thomas
2006-01-01
A density dependent, effective nucleon-nucleon force of the Skyrme type is derived from the quark-meson coupling model--a self-consistent, relativistic quark level description of nuclear matter. This new formulation requires no assumption that the mean scalar field is small and hence constitutes a significant advance over earlier work. The similarity of the effective interaction to the widely used SkM* force encourages us to apply it to a wide range of nuclear problems, beginning with the binding energies and charge distributions of doubly magic nuclei. Finding impressive results in this conventional arena, we apply the same effective interaction, within the Hartree-Fock-Bogoliubov approach, to the properties of nuclei far from stability. The resulting two neutron drip lines and shell quenching are quite satisfactory. Finally, we apply the relativistic formulation to the properties of dense nuclear matter in anticipation of future application to the properties of neutron stars
Application of the resonating Hartree-Fock random phase approximation to the Lipkin model
International Nuclear Information System (INIS)
Nishiyama, S.; Ishida, K.; Ido, M.
1996-01-01
We have applied the resonating Hartree-Fock (Res-HF) approximation to the exactly solvable Lipkin model by utilizing a newly developed orbital-optimization algorithm. The Res-HF wave function was superposed by two Slater determinants (S-dets) which give two corresponding local energy minima of monopole ''deformations''. The self-consistent Res-HF calculation gives an excellent ground-state correlation energy. There exist excitations due to small vibrational fluctuations of the orbitals and mixing coefficients around their stationary values. They are described by a new approximation called the resonating Hartree-Fock random phase approximation (Res-HF RPA). Matrices of the second-order variation of the Res-HF energy have the same structures as those of the Res-HF RPA's matrices. The quadratic steepest descent of the Res-HF energy in the orbital optimization is considered to include certainly both effects of RPA-type fluctuations up to higher orders and their mode-mode couplings. It is a very important and interesting task to apply the Res-HF RPA to the Lipkin model with the use of the stationary values and to prove the above argument. It turns out that the Res-HF RPA works far better than the usual HF RPA and the renormalized one. We also show some important features of the Res-HF RPA. (orig.)
Kobus, Jacek
2015-02-01
Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.
Cluster modeling of solid state defects and adsorbates: Beyond the Hartree-Fock level
International Nuclear Information System (INIS)
Kunz, A.B.
1990-01-01
The use of finite clusters of atoms to represent the physically interesting portion of a condensed matter system has been an accepted technique for the past two decades. Physical systems have been studied in this way using both density functional and Hartree-Fock methodologies, as well as a variety of empirical or semiempirical techniques. In this article, the author concentrates on the Hartree-Fock based methods. The attempt here is to construct a theoretical basis for the inclusion of correlation corrections in such an approach, as well as a strategy by which the limits of a finite cluster may be transcended in such a study. The initial appeal will be to a modeling approach, but methods to convert the model to a self-contained theory will be described. It will be seen for the case of diffusion of large ions in solids that such an approach is quite useful. A further study of the case of adsorption of rare gas atoms on simple metals will demonstrate the value of inclusion of electron correlation
International Nuclear Information System (INIS)
Loebl, N.; Maruhn, J. A.; Reinhard, P.-G.
2011-01-01
By calculating the Wigner distribution function in the reaction plane, we are able to probe the phase-space behavior in the time-dependent Hartree-Fock scheme during a heavy-ion collision in a consistent framework. Various expectation values of operators are calculated by evaluating the corresponding integrals over the Wigner function. In this approach, it is straightforward to define and analyze quantities even locally. We compare the Wigner distribution function with the smoothed Husimi distribution function. Different reaction scenarios are presented by analyzing central and noncentral 16 O + 16 O and 96 Zr + 132 Sn collisions. Although we observe strong dissipation in the time evolution of global observables, there is no evidence for complete equilibration in the local analysis of the Wigner function. Because the initial phase-space volumes of the fragments barely merge and mean values of the observables are conserved in fusion reactions over thousands of fm/c, we conclude that the time-dependent Hartree-Fock method provides a good description of the early stage of a heavy-ion collision but does not provide a mechanism to change the phase-space structure in a dramatic way necessary to obtain complete equilibration.
International Nuclear Information System (INIS)
Brut, F.
1982-01-01
The spectroscopy of odd-A nuclei, in the 1p and 2s-1d shells, is studied in the framework of the projected Hartree-Fock method and by the generator coordinate method. The nuclear effective interactions of Cohen and Kurath, on the one hand, and of Kuo or Preedom-Wildenthal, on the other hand, are used. The binding energies, the nuclear spectra, the static moments and the electromagnetic transitions obtained by these two approaches are compared to the same quantities given by a complete diagonalization in the shell model basis. This study of light nuclei gives some possibilities to put in order the energy levels by coupled rotational bands. In the microscopic approach, thus we find all the elements of the unified model of Bohr and Mottelson. To give evidence of such a relation, the functions of the angle β, in the integrals of the projection method of Peierls and Yoccoz, for a Slater determinant, are developed in the vicinity of the bounds β = O and β = π. The microscopic coefficients are evaluated in the Hartree-Fock approximation, using the particle-hole formalism. Calculations are made for 20 Ne and 21 Ne and the resulting microscopic coefficients are compared with the corresponding terms of the unified model of Bohr and Mottelson [fr
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
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)
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
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
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.
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.
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
Self-consistent Hartree-Fock RPA calculations in 208Pb
Taqi, Ali H.; Ali, Mohammed S.
2018-01-01
The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.
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
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
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.
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.)
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
Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2013-05-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature. In addition, we propose the variance in the cell density distribution as a measure to distinguish pasta matter from uniform matter.
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature
International Nuclear Information System (INIS)
Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K
2013-01-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2013-03-01
We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Hartree-Fock+BCS approach to unstable nuclei with the Skyrme force
International Nuclear Information System (INIS)
Tajima, Naoki
2001-01-01
We reanalyze the results of our extensive Hartree-Fock+BCS calculation from new points of view paying attention to the properties of unstable nuclei. The calculation has been done with the Skyrme SIII force for the ground and shape isomeric states of 1029 even-even nuclei ranging 2≤Z≤114. We also discuss the advantages of the employed three-dimensional Cartesian-mesh representation, especially on its remarkably high precision with apparently coarse meshes when applied to atomic nuclei. In Appendices we give the coefficients of finite-point numerical differentiation and integration formulae suitable for Cartesian mesh representation and elucidate the features of each formula and the differences from a method based on the Fourier transformation. (author)
On the relation between the Hartree-Fock and Kohn-Sham approaches
Energy Technology Data Exchange (ETDEWEB)
Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)
2004-09-13
We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.
On the relation between the Hartree-Fock and Kohn-Sham approaches
International Nuclear Information System (INIS)
Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.
2004-01-01
We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions
International Nuclear Information System (INIS)
Starodubskij, V.E.; Shaginyan, V.R.
1979-01-01
Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data
Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O
Energy Technology Data Exchange (ETDEWEB)
Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering
1998-03-01
Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)
Guidez, Emilie B; Gordon, Mark S
2015-03-12
The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.
Angular momentum projection on a mesh of cranked Hartree-Fock wave functions
International Nuclear Information System (INIS)
Baye, D.; Heenen, P.
1984-01-01
A method for projecting on angular momentum wave functions discretized on a three-dimensional Cartesian mesh is presented. The method is based on a matrix representation of the rotation operator. It is applied to cranked Hartree-Fock wave functions calculated for 24 Mg with a simple interaction. In this case, the accuracy of the projected matrix elements is estimated to be of the order of 0.1%. An extensive comparison of the projected and cranking energies is made. The validity of the cranking method as an approximation to a variation-after-projection calculation seems to be wider than usually expected. The study of the fission barrier of 24 Mg for the channel 4 He- 16 O- 4 He shows that the cranking predictions for these very deformed states are quite reliable
On particle emission in the time-dependent Hartree-Fock approximation
International Nuclear Information System (INIS)
Maedler, P.
1984-01-01
Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission
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
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
A finite difference Hartree-Fock program for atoms and diatomic molecules
Kobus, Jacek
2013-03-01
The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (αzz, βzzz, γzzzz, Az,zz, Bzz,zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic. Catalogue identifier: ADEB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEB_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 171196 No. of bytes in distributed program, including test data, etc.: 9481802 Distribution format: tar.gz Programming language: Fortran 77, C. Computer: any 32- or 64-bit platform. Operating system: Unix/Linux. RAM: Case dependent, from few MB to many GB Classification: 16.1. Catalogue identifier of previous version: ADEB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 98(1996)346 Does the new version supersede the previous version?: Yes Nature of problem: The program finds virtually exact solutions of the Hartree-Fock and density functional theory type equations for atoms, diatomic molecules and their ions
International Nuclear Information System (INIS)
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
International Nuclear Information System (INIS)
Niu, Y.; Paar, N.; Vretenar, D.; Meng, J.
2009-01-01
The fully self-consistent relativistic random-phase approximation (RRPA) framework based on effective interactions with a phenomenological density dependence is extended to finite temperatures. The RRPA configuration space is built from the spectrum of single-nucleon states at finite temperature obtained by the temperature dependent relativistic mean field (RMF-T) theory based on effective Lagrangian with density dependent meson-nucleon vertex functions. As an illustration, the dependence of binding energy, radius, entropy and single particle levels on temperature for spherical nucleus 2 08P b is investigated in RMF-T theory. The finite temperature RRPA has been employed in studies of giant monopole and dipole resonances, and the evolution of resonance properties has been studied as a function of temperature. In addition, exotic modes of excitation have been systematically explored at finite temperatures, with an emphasis on the case of pygmy dipole resonances.(author)
On the problem of representability and the Bogolyubov-Hartree-Fock theory
Energy Technology Data Exchange (ETDEWEB)
Knoerr, Hans Konrad
2013-11-22
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
On the problem of representability and the Bogolyubov-Hartree-Fock theory
International Nuclear Information System (INIS)
Knoerr, Hans Konrad
2013-01-01
The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
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.
Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure
Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.
2014-08-01
Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver
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
Relativistic Hartree-Bogoliubov description of the halo nuclei
Energy Technology Data Exchange (ETDEWEB)
Meng, J.; Ring, P. [Universitaet Muenchen, Garching (Germany)
1996-12-31
Here the authors report the development of the relativistic Hartree-Bogoliubov theory in coordinate space. Pairing correlations are taken into account by both density dependent force of zero range and finite range Gogny force. As a primary application the relativistic HB theory is used to describe the chain of Lithium isotopes reaching from {sup 6}Li to {sup 11}Li. In contrast to earlier investigations within a relativistic mean field theory and a density dependent Hartree Fock theory, where the halo in {sup 11}Li could only be reproduced by an artificial shift of the 1p{sub 1/2} level close to the continuum limit, the halo is now reproduced in a self-consistent way without further modifications using the scattering of Cooper pairs to the 2s{sub 1/2} level in the continuum. Excellent agreement with recent experimental data is observed.
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.
Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force
Energy Technology Data Exchange (ETDEWEB)
Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences
1997-03-01
We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)
The Hartree-Fock approximation for s-d shell even-even nuclei with N different of Z
International Nuclear Information System (INIS)
Oliveira, P.C. de.
1981-02-01
Using the Hartree-Fock approximation method for 22 Ne, 26 Mg and 30 Si nuclei with different kinds of two-body interactions, the electric quadrupole moments and projected energy levels, of angular momentum J=0,2,4,6..., are determined. The Peierls-Yoccoz projection m ethod is used to determine the wave function with well-defined angular momentum. A comparison is made, with the experimental results and the ones obtained by other authors. (Author) [pt
Time-dependent Hartree-Fock calculation of the escape width of the giant monopole resonance in 16O
International Nuclear Information System (INIS)
Pacheco, J.M.; Maglione, E.; Broglia, R.A.
1988-01-01
The damping of the giant monopole resonance in 16 O is calculated within the framework of the time-dependent Hartree-Fock approximation. The strength function contains two peaks, centered at around 25 and 33 MeV, with escape widths of ∼11 and ∼2 MeV, associated with the 1p(0p) -1 and 1s(0s) -1 configurations, respectively
Energy Levels and B(E2) transition rates in the Hartree-Fock approximation with the Skyrme force
International Nuclear Information System (INIS)
Oliveira, D.R. de; Mizrahi, S.S.
1976-11-01
The Hartree-Fock approximation with the Skyrme force is applied to the A = 4n type of nuclei in the s-d shell. Energy levels and electric quadrupole transition probabilities within the ground states band are calculated from the projected states of good angular momentum. Strong approximations are made but the results concerning the spectra are better than those obtained with more sophisticated density independent two-body interactions. The transition rates are less sensitive to the interaction, as previously verified
International Nuclear Information System (INIS)
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
Projection after variation in the finite-temperature Hartree-Fock-Bogoliubov approximation
Fanto, P.
2017-11-01
The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, I extend the Pfaffian formula for the many-body traces of HFB density operators introduced by Robledo [L. M. Robledo, Phys. Rev. C. 79, 021302(R) (2009), 10.1103/PhysRevC.79.021302] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. The method is validated through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach
International Nuclear Information System (INIS)
Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K
2016-01-01
We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1].The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter.The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature.In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter. (paper)
Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions
Werth, A.; Kopietz, P.; Tsyplyatyev, O.
2018-05-01
We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
International Nuclear Information System (INIS)
Erler, Jochen
2011-01-01
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for α, β-decay and spontaneous fission in a very wide range with proton numbers 86 ≤ Z ≤ 120 and neutron numbers up to N ∼ 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate β-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute β-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach
Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.
2016-01-01
We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1]. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature. In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter.
Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites
International Nuclear Information System (INIS)
Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.
1994-01-01
This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs
Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong
2015-01-01
The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Oscillator strength of partially ionized high-Z atom on Hartree-Fock Slater model
International Nuclear Information System (INIS)
Nakamura, S.; Nishikawa, T.; Takabe, H.; Mima, K.
1991-01-01
The Hartree-Fock Slater (HFS) model has been solved for the partially ionized gold ions generated when an intense laser light is irradiated on a gold foil target. The resultant energy levels are compared with those obtained by a simple screened hydrogenic model with l-splitting effect (SHML). It is shown that the energy levels are poorly model by SHML as the ionization level becomes higher. The resultant wave functions are used to evaluate oscillator strength of important line radiations and compared with those obtained by a simple model using hydrogenic wave functions. Its demonstrated that oscillator strength of the 4p-4d and 4d-4f lines are well modeled by the simple method, while the 4-5 transitions such as 4f-5g, 4d-5f, 4p-5d, and 4f-5p forming the so-called N-band emission are poorly modeled and HFS results less strong line emissions. (author)
Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment
International Nuclear Information System (INIS)
Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.
2003-01-01
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations
Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment
Energy Technology Data Exchange (ETDEWEB)
Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems
2003-12-01
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.
Energy Technology Data Exchange (ETDEWEB)
Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
2015-01-14
The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
Energy Technology Data Exchange (ETDEWEB)
Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)
2015-06-07
The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model
Energy Technology Data Exchange (ETDEWEB)
Erler, Jochen
2011-01-31
Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)
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.
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.
Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán
2018-05-23
Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.
On minimal energy Hartree-Fock states for the 2DEG at fractional fillings
International Nuclear Information System (INIS)
Cabo Montes Oca, A. de.
1995-08-01
Approximate minimal energy solutions of the previously discussed general class of Hartree-Fock (HF) states of the 2DEG at 1/3 and 2/3 filling factors are determined. Their selfenergy spectrum is evaluated. Wannier states associated to the filled Bloch states are introduced in a lattice having three flux quanta per cell. They allow to rewrite approximately the ν = 1/3 HF Hamiltonian as sum of three independent tight-binding model Hamiltonians, one describing the dynamics in the band of occupied states and the other ones in the tow bands of excited states. The magnitude of the hopping integral indicates the enhanced role which should have the correlation energy in the present situation with respect to the case of the Yoshioka and Lee second order energy calculation for the lowest energy HF state. Finally, the discussion also suggests the Wannier function, which spreads an electron into a three quanta area, as a physical model for the composite fermion mean field one particle state. (author). 11 refs, 5 figs
Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV
Singh, Narendra; Aggarwal, Sunny
2018-03-01
We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.
International Nuclear Information System (INIS)
Sun, Baoxi; Lu, Xiaofu; Shen, Pengnian; Zhao, Enguang
2003-01-01
The Debye screening masses of the σ, ω and neutral ρ mesons and the photon are calculated in the relativistic mean-field approximation. As the density of the nucleon increases, all the screening masses of mesons increase. A different result with Brown–Rho scaling is shown, which implies a reduction in the mass of all the mesons in the nuclear matter, except the pion. Replacing the masses of the mesons with their corresponding screening masses in the Walecka-1 model, five saturation properties of the nuclear matter are fixed reasonably, and then a density-dependent relativistic mean-field model is proposed without introducing the nonlinear self-coupling terms of mesons. (author)
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
Refitting density dependent relativistic model parameters including Center-of-Mass corrections
International Nuclear Information System (INIS)
Avancini, Sidney S.; Marinelli, Jose R.; Carlson, Brett Vern
2011-01-01
Full text: Relativistic mean field models have become a standard approach for precise nuclear structure calculations. After the seminal work of Serot and Walecka, which introduced a model Lagrangian density where the nucleons interact through the exchange of scalar and vector mesons, several models were obtained through its generalization, including other meson degrees of freedom, non-linear meson interactions, meson-meson interactions, etc. More recently density dependent coupling constants were incorporated into the Walecka-like models, which are then extensively used. In particular, for these models a connection with the density functional theory can be established. Due to the inherent difficulties presented by field theoretical models, only the mean field approximation is used for the solution of these models. In order to calculate finite nuclei properties in the mean field approximation, a reference set has to be fixed and therefore the translational symmetry is violated. It is well known that in such case spurious effects due to the center-of-mass (COM) motion are present, which are more pronounced for light nuclei. In a previous work we have proposed a technique based on the Pierls-Yoccoz projection operator applied to the mean-field relativistic solution, in order to project out spurious COM contributions. In this work we obtain a new fitting for the density dependent parameters of a density dependent hadronic model, taking into account the COM corrections. Our fitting is obtained taking into account the charge radii and binding energies for He 4 , O 16 , Ca 40 , Ca 48 , Ni 56 , Ni 68 , Sn 100 , Sn 132 and Pb 208 . We show that the nuclear observables calculated using our fit are of a quality comparable to others that can be found in the literature, with the advantage that now a translational invariant many-body wave function is at our disposal. (author)
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)
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.)
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
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)
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.
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
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.
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
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.
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.
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)
International Nuclear Information System (INIS)
Lorenzana, J.; Grynberg, M.D.; Yu, L.; Yonemitsu, K.; Bishop, A.R.
1992-11-01
The ground state energy, and static and dynamic correlation functions are investigated in the inhomogeneous Hartree-Fock (HF) plus random phase approximation (RPA) approach applied to a one-dimensional spinless fermion model showing self-trapped doping states at the mean field level. Results are compared with homogeneous HF and exact diagonalization. RPA fluctuations added to the generally inhomogeneous HF ground state allows the computation of dynamical correlation functions that compare well with exact diagonalization results. The RPA correction to the ground state energy agrees well with the exact results at strong and weak coupling limits. We also compare it with a related quasi-boson approach. The instability towards self-trapped behaviour is signaled by a RPA mode with frequency approaching zero. (author). 21 refs, 10 figs
International Nuclear Information System (INIS)
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
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.
Energy Technology Data Exchange (ETDEWEB)
Garza, Alejandro J.; Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2014-06-28
Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.
International Nuclear Information System (INIS)
Smeyers, Y.G.; Delgado-Barrio, G.
1976-01-01
The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized
Energy Technology Data Exchange (ETDEWEB)
Lata, K. Ramani [State University of New York at Albany, Department of Physics (United States); Sahoo, N. [University of Texas M.D. Anderson Cancer Center, Department of Radiation Physics (United States); Dubey, Archana [University of Central Florida, Department of Physics (United States); Scheicher, R. H. [Uppsala University, Condensed Matter Theory Group, Department of Physics and Materials Science (Sweden); Badu, S. R.; Pink, R. H.; Mahato, Dip N. [State University of New York at Albany, Department of Physics (United States); Schulte, A. F.; Saha, H. P. [University of Central Florida, Department of Physics (United States); Maharjan, N. B. [State University of New York at Albany, Department of Physics (United States); Chow, Lee [University of Central Florida, Department of Physics (United States); Das, T. P., E-mail: tpd56@albany.edu [State University of New York at Albany, Department of Physics (United States)
2008-01-15
The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the {sup 57m}Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Moessbauer spectroscopy measurements. The {sup 57m}Fe nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Moessbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the {sup 57m}Fe nucleus, is suggested to allow quantitative comparison with our results in the future.
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.
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...
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
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
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
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).
Haddad, S.
2017-11-01
The symmetry energy of a nucleus is determined in a local density approximation and integrating over the entire density distribution of the nucleus, calculated utilizing the relativistic density-dependent Thomas-Fermi approach. The symmetry energy is found to decrease with increasing neutron excess in the nucleus. The isovector coupling channel reduces the symmetry energy, and this effect increases with increased neutron excess. The isovector coupling channel increases the symmetry energy integral in ^{40}Ca and reduces it in ^{48}Ca, and the interplay between the isovector and the isoscalar channels of the nuclear force explains this isotope effect.
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
International Nuclear Information System (INIS)
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.
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
Spiral magnetism in the single-band Hubbard model: the Hartree-Fock and slave-boson approaches.
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.
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.
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
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
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics
Sok, Jérémy
2016-02-01
The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence of the para-positronium, the bound state of an electron and a positron with antiparallel spins, in the BDF model represented by a critical point of the energy functional in the absence of an external field. We also prove the existence of the dipositronium, a molecule made of two electrons and two positrons that also appears as a critical point. More generally, for any half integer j ∈ 1/2 + Z + , we prove the existence of a critical point of the energy functional made of 2j + 1 electrons and 2j + 1 positrons.
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
Energy Technology Data Exchange (ETDEWEB)
Typel, S; Wolter, H H [Sektion Physik, Univ. Muenchen, Garching (Germany)
1998-06-01
Nuclear matter and ground state properties for (proton and neutron) semi-closed shell nuclei are described in relativistic mean field theory with coupling constants which depend on the vector density. The parametrization of the density dependence for {sigma}-, {omega}- and {rho}-mesons is obtained by fitting to properties of nuclear matter and some finite nuclei. The equation of state for symmetric and asymmetric nuclear matter is discussed. Finite nuclei are described in Hartree approximation, including a charge and an improved center-of-mass correction. Pairing is considered in the BCS approximation. Special attention is directed to the predictions for properties at the neutron and proton driplines, e.g. for separation energies, spin-orbit splittings and density distributions. (orig.)
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
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.
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
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
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
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.
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
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...
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...
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
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...
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)
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)
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.
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.
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.
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.
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.
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
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.
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
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
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
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.
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.
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)
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
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.
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).
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)
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
Electronic structure of molecules using relativistic effective core potentials
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Hay, P.J.
1981-01-01
Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies
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.
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
Isoscalar giant resonances and Landau parameters with density-dependent effective interactions
International Nuclear Information System (INIS)
Kohno, Michio; Ando, Kazuhiko
1979-01-01
Discussion is given on the relations between the Landau parameters and the isoscalar giant (quadrupole- and monopole-) resonance energies by using general density-dependent interactions. In the limit of infinite nuclear matter, the isoscalar giant quadrupole energy is shown to depend not only on the effective mass but also on the Landau parameter F 2 . Collective energies of the isoscalar giant resonances are calculated for 16 O and 40 Ca with four different effective interactions, G-0, B1, SII and SV, by using the scaling- and constrained Hartree-Fock-methods. It is shown that the dependence of the collective energies on the effective interactions is essentially determined by the Landau parameters. The G-0 force is found to be most successful in reproducing the giant resonance energies. Validity of the RPA-moment theorems is examined for the case of local density-dependent interactions. (author)
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
Approximate relativistic corrections to atomic radial wave functions
International Nuclear Information System (INIS)
Cowan, R.D.; Griffin, D.C.
1976-01-01
The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms. Introduction of the quantum number j is avoided by omitting the spin-orbit term of the Pauli equation. The major relativistic effects, both direct and indirect, are thereby incorporated into the wave functions, while allowing retention of the commonly used nonrelativistic formulation of energy level calculations. The improvement afforded in calculated total binding energies, excitation energies, spin-orbit parameters, and expectation values of r/sub m/ is comparable with that provided by fully relativistic Dirac-Hartree-Fock calculations
Magnetic moments in present relativistic nuclear theories: a mean-field problem
International Nuclear Information System (INIS)
Desplanques, B.
1986-07-01
We show that the magnetic moments of LS closed shell nuclei plus or minus one nucleon derived from non-relativistic Hartree-Fock mean-fields are as bad as those obtained in relativistic approaches of nuclear structure. Deviations with respect to more complete results in both cases are ascribed to the mean-field approximation which neglects some degrees of freedom in the nucleus description. 18 refs
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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.
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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
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
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
International Nuclear Information System (INIS)
Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.
2008-01-01
Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru
Ground-state properties of exotic nuclei near Z=40 in the relativistic mean-field theory
International Nuclear Information System (INIS)
Lalazissis, G.A.
1995-01-01
Study of the ground-state properties of Kr, Sr and Zr isotopes has been performed in the framework of the relativistic mean-field (RMF) theory using the recently proposed relativistic parameter set NL-SH. It is shown that the RMF theory provides an unified and excellent description of the binding energies, isotope shifts and deformation properties of nuclei over a large range of isospin in the Z=40 region. It is observed that the RMF theory with the force NL-SH is able to describe the anomalous kinks in isotope shifts in Kr and Sr nuclei, the problem which has hitherto remained unresolved. This is in contrast with the density-dependent Skyrme-Hartree-Fock approach which does not reproduce the behaviour of the isotope shifts about shell closure. On the Zr chain we predict that the isotope shifts exhibit a trend similar to that of the Kr and Sr nuclei. The RMF theory also predicts shape coexistence in heavy Sr isotopes. Several dramatic shape transitions in the isotopic chains are shown to be a general feature of nuclei in this region. A comparison of the properties with the available mass models shows that the results of the RMF theory are generally in accord with the predictions of the finite-range droplet model. ((orig.))
Relativistic multiple scattering X-alpha calculations
International Nuclear Information System (INIS)
Chermette, H.; Goursot, A.
1986-01-01
The necessity to include self-consistent relativistic corrections in molecular calculations has been pointed out for all compounds involving heavy atoms. Most of the changes in the electronic properties are due to the mass-velocity and the so-called Darwin terms so that the use of Wood and Boring's Hamiltonian is very convenient for this purpose as it can be easily included in MSXalpha programs. Although the spin orbit operator effects are only obtained by perturbation theory, the results compare fairly well with experiment and with other relativistic calculations, namely Hartree-Fock-Slater calculations
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.
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.
Recent development of relativistic molecular theory
International Nuclear Information System (INIS)
Takahito, Nakajima; Kimihiko, Hirao
2005-01-01
Today it is common knowledge that relativistic effects are important in the heavy-element chemistry. The continuing development of the relativistic molecular theory is opening up rows of the periodic table that are impossible to treat with the non-relativistic approach. The most straightforward way to treat relativistic effects on heavy-element systems is to use the four-component Dirac-Hartree-Fock approach and its electron-correlation methods based on the Dirac-Coulomb(-Breit) Hamiltonian. The Dirac-Hartree-Fock (DHF) or Dirac-Kohn-Sham (DKS) equation with the four-component spinors composed of the large- and small-components demands severe computational efforts to solve, and its applications to molecules including heavy elements have been limited to small- to medium-size systems. Recently, we have developed a very efficient algorithm for the four-component DHF and DKS approaches. As an alternative approach, several quasi-relativistic approximations have also been proposed instead of explicitly solving the four-component relativistic equation. We have developed the relativistic elimination of small components (RESC) and higher-order Douglas-Kroll (DK) Hamiltonians within the framework of the two-component quasi-relativistic approach. The developing four-component relativistic and approximate quasi-relativistic methods have been implemented into a program suite named REL4D. In this article, we will introduce the efficient relativistic molecular theories to treat heavy-atomic molecular systems accurately via the four-component relativistic and the two-component quasi-relativistic approaches. We will also show several chemical applications including heavy-element systems with our relativistic molecular approaches. (author)
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
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.
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.
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.
Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; 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. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution
Density dependent hadron field theory
International Nuclear Information System (INIS)
Fuchs, C.; Lenske, H.; Wolter, H.H.
1995-01-01
A fully covariant approach to a density dependent hadron field theory is presented. The relation between in-medium NN interactions and field-theoretical meson-nucleon vertices is discussed. The medium dependence of nuclear interactions is described by a functional dependence of the meson-nucleon vertices on the baryon field operators. As a consequence, the Euler-Lagrange equations lead to baryon rearrangement self-energies which are not obtained when only a parametric dependence of the vertices on the density is assumed. It is shown that the approach is energy-momentum conserving and thermodynamically consistent. Solutions of the field equations are studied in the mean-field approximation. Descriptions of the medium dependence in terms of the baryon scalar and vector density are investigated. Applications to infinite nuclear matter and finite nuclei are discussed. Density dependent coupling constants obtained from Dirac-Brueckner calculations with the Bonn NN potentials are used. Results from Hartree calculations for energy spectra, binding energies, and charge density distributions of 16 O, 40,48 Ca, and 208 Pb are presented. Comparisons to data strongly support the importance of rearrangement in a relativistic density dependent field theory. Most striking is the simultaneous improvement of charge radii, charge densities, and binding energies. The results indicate the appearance of a new ''Coester line'' in the nuclear matter equation of state
Spontaneous spin-polarization and phase transition in the relativistic approach
International Nuclear Information System (INIS)
Maruyama, Tomoyuki; Tatsumi, Toshitaka
2001-01-01
We study the spin-polarization mechanism in the highly dense nuclear matter with the relativistic mean-field approach. In the relativistic Hartree-Fock framework we find that there are two kinds of spin-spin interaction channels, which are the axial-vector and tensor exchange ones. If each interaction is strong and different sign, the system loses the spherical symmetry and holds the spin-polarization in the high-density region. When the axial-vector interaction is negative enough, the system holds ferromagnetism. (author)
Symmetric and asymmetric nuclear matter in the relativistic approach
International Nuclear Information System (INIS)
Huber, H.; Weber, F.; Weigel, M.K.
1995-01-01
Symmetric and asymmetric nuclear matter is studied in the framework of the relativistic Brueckner-Hartree-Fock and in the relativistic version of the so-called Λ 00 approximation. The equations are solved self-consistently in the full Dirac space, so avoiding the ambiguities in the choice of the effective scattering amplitude in matter. The calculations were performed for some modern meson-exchange potentials constructed by Brockmann and Machleidt. In some cases we used also the Groningen potentials. First, we examine the outcome for symmetric matter with respect to other calculations, which restrict themselves to positive-energy states only. The main part is devoted to the properties of asymmetric matter. In this case we obtain additionally to the good agreement with the parameters of symmetric matter, also a quite satisfactory agreement with the semiempirical macroscopic coefficients of asymmetric matter. Furthermore, we tested the assumption of a quadratic dependence of the asymmetry energy for a large range of asymmetries. Included is also the dependence of nucleon self-energies on density and neutron excess. For the purpose of comparison we discuss further the similarities and differences with relativistic Hartree and Hartree-Fock calculations and nonrelativistic Skyrme calculations
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.
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.)
Why Density Dependent Propulsion?
Robertson, Glen A.
2011-01-01
In 2004 Khoury and Weltman produced a density dependent cosmology theory they call the Chameleon, as at its nature, it is hidden within known physics. The Chameleon theory has implications to dark matter/energy with universe acceleration properties, which implies a new force mechanism with ties to the far and local density environment. In this paper, the Chameleon Density Model is discussed in terms of propulsion toward new propellant-less engineering methods.
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
Temperature dependent relativistic microscopic optical potential and mean free paths of nucleons
International Nuclear Information System (INIS)
Han Yinlu; Shen Qingbiao; Zhuo Yizhong
1993-01-01
The relativistic microscopic optical potential, mean free paths and Schroedinger equivalent potential of nucleons at finite temperature in nuclear matter are studied based on Walecka's model and thermo field dynamics. We let only the Hartree-Fock self-energy of nucleon represent to be the real part of the microscopic optical potential and the fourth order of meson exchange diagrams, i.e. the core polarization represent the imaginary part of microscopic optical potential in nuclear matter. The microscopic optical potential of finite nuclei is obtained with the local density approximation
Density dependent effective interactions
International Nuclear Information System (INIS)
Dortmans, P.J.; Amos, K.
1994-01-01
An effective nucleon-nucleon interaction is defined by an optimal fit to select on-and half-off-of-the-energy shell t-and g-matrices determined by solutions of the Lippmann-Schwinger and Brueckner-Bethe-Goldstone equations with the Paris nucleon-nucleon interaction as input. As such, it is seen to better reproduce the interaction on which it is based than other commonly used density dependent effective interactions. The new (medium modified) effective interaction when folded with appropriate density matrices, has been used to define proton- 12 C and proton- 16 O optical potentials. With them elastic scattering data are well fit and the medium effects identifiable. 23 refs., 8 figs
International Nuclear Information System (INIS)
Han Yinlu; Shen Qingbiao; Zhuo Yizhong
1994-01-01
The relativistic microscopic optical potential, the Schroedinger equivalent potential, and mean free paths of a nucleon at finite temperature in nuclear matter and finite nuclei are studied based on Walecka's model and thermo-field dynamics. We let only the Hartree-Fock self-energy of a nucleon represent the real part of the microscopic optical potential and the fourth order of meson exchange diagrams, i.e. the polarization diagrams represent the imaginary part of the microscopic optical potential in nuclear matter. The microscopic optical potential of finite nuclei is obtained by means of the local density approximation. (orig.)
The relativistic mean-field description of nuclei and nuclear dynamics
International Nuclear Information System (INIS)
Reinhard, P.G.
1989-01-01
The relativistic mean-field model of the nucleus is reviewed. It describes the nucleus as a system of Dirac-Nucleons which interact in a relativistic covariant manner via meson fields. The meson fields are treated as mean fields, i.e. as non quantal c-number fields. The effects of the Dirac sea of the nucleons is neglected. The model is interpreted as a phenomenological ansatz providing a selfconsistent relativistic description of nuclei and nuclear dynamics. It is viewed, so to say, as the relativistic generalisation of the Skyrme-Hartree-Fock ansatz. The capability and the limitations of the model to describe nuclear properties are discussed. Recent applications to spherical and deformed nuclei and to nuclear dynamics are presented. (orig.)
Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6
International Nuclear Information System (INIS)
Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.
1992-01-01
We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)
Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method
Honda, Y.; Hada, M.; Ehara, M.; Nakatsuji, H.; Downing, J.; Michl, J.
2002-04-01
Quasi-relativistic formulation of the Magnetic circular dichroism (MCD) Faraday terms are presented using the generalized unrestricted Hartree-Fock (GUHF)/single excitation configuration interaction (SECI) method combined with the finite perturbation method and applied to the MCD of the three n-σ ∗ states ( 3Q1, 3Q0, 1Q1) of CH 3I. The Faraday B term for the 1Q1 state was 0.1976( Debye) 2( Bohr magneton )/(10 3 cm-1) in the non-relativistic theory, but was dramatically improved by the relativistic effect and became 0.0184 in agreement with the experimental values, 0.014 and 0.0257. This change was mainly due to the one-electron spin-orbit (SO1) term rather than the spin-free relativistic (SFR) and the two-electron spin-orbit (SO2) terms.
DEFF Research Database (Denmark)
Hanni, Matti; Lantto, Perttu; Ilias, Miroslav
2007-01-01
Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular...... interaction-induced binary chemical shift d, the anisotropy of the shielding tensor ?s, and the NQC constant along the internuclear axis ?ll are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full...... is obtained for d and ?s in Xe2. For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other...
A relativistic point coupling model for nuclear structure calculations
International Nuclear Information System (INIS)
Buervenich, T.; Maruhn, J.A.; Madland, D.G.; Reinhard, P.G.
2002-01-01
A relativistic point coupling model is discussed focusing on a variety of aspects. In addition to the coupling using various bilinear Dirac invariants, derivative terms are also included to simulate finite-range effects. The formalism is presented for nuclear structure calculations of ground state properties of nuclei in the Hartree and Hartree-Fock approximations. Different fitting strategies for the determination of the parameters have been applied and the quality of the fit obtainable in this model is discussed. The model is then compared more generally to other mean-field approaches both formally and in the context of applications to ground-state properties of known and superheavy nuclei. Perspectives for further extensions such as an exact treatment of the exchange terms using a higher-order Fierz transformation are discussed briefly. (author)
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.
Report of seminar on relativistic approach to nuclear reaction and nuclear structure
International Nuclear Information System (INIS)
1986-05-01
A seminar on 'Relativistic Approach to Nuclear Reaction and Nuclear Structure' was held in 1985 at Osaka University. This booklet includes twenty-four reports given at the seminar, which deal with: Conventional Nonrelativistic Description of Nuclear Matter and Nuclear Spin-Orbit Interactions; Relativistic Approach to Nuclear Structure; Atomic and Molecular Structure Calculations; Electromagnetic Interaction in Nucleus and Relativistic Effect; Nuclear Magnetic Moment in the Relativistic Mean Field Theory, Effective Mass and Particle-Vibration Coupling in the Relativistic σ-ω Model; Gauge Invariance in Relativistic Many-Body Theory; Relativistic Description of Nucleon-Nucleon Interaction in Review; σ-Particle in NN Interaction; Nuclear Optical Potentials Based on the Brueckner-Hartree-Fock Approach; Elastic Backscattering and Optical Potential; Description of Intermediate-Energy Nuclear Reactions; Dirac Phenomenology at E(p) = 65 MeV; Relativistic Impulse Approximation; Reaction Studies with Intermediate Energy Deuterons at SATURNE; Folding Model for Intermediate-Energy Deutron Scattering; Folding Model for Polarized Deutron Scattering at 700 MeV; Dirac Approach Problems and a Different Viewpoint; Relativistic Approach and EMC Effect; Quasielastic Electron Scattering; Response Function of Quasielastic Electron Scattering; Relativistic Hartree Response Function for Quasielastic Electron Scattering on 12 C and 40 Ca; Backflow-, Retardation- and Relativistic Effects on the Longitudinal Response Function of Nuclear Matter; Pion-Photoproduction in the σ-ω Model. (Nogami, K.)
Relativistic mean-field theory for unstable nuclei with non-linear σ and ω terms
International Nuclear Information System (INIS)
Sugahara, Y.; Toki, H.
1994-01-01
We search for a new parameter set for the description of stable as well as unstable nuclei in the wide mass range within the relativistic mean-field theory. We include a non-linear ω self-coupling term in addition to the non-linear σ self-coupling terms, the necessity of which is suggested by the relativistic Brueckner-Hartree-Fock (RBHF) theory of nuclear matter. We find two parameter sets, one of which is for nuclei above Z=20 and the other for nuclei below that. The calculated results agree very well with the existing data for finite nuclei. The parameter set for the heavy nuclei provides the equation of state of nuclear matter similar to the one of the RBHF theory. ((orig.))
density-dependent selection revisited
Indian Academy of Sciences (India)
Unknown
is a more useful way of looking at density-dependent selection, and then go on ... these models was that the condition for maintenance of ... In a way, their formulation may be viewed as ... different than competition among species, and typical.
Rotating relativistic neutron stars
Energy Technology Data Exchange (ETDEWEB)
Weber, F.; Glendenning, N.K.
1991-07-21
Models of rotating neutron stars are constructed in the framework of Einstein's theory of general relativity. For this purpose a refined version of Hartle's method is applied. The properties of these objects, e.g. gravitational mass, equatorial and polar radius, eccentricity, red- and blueshift, quadrupole moment, are investigated for Kepler frequencies of 4000 s{sup {minus}1} {le} {Omega}{sub K} {le} 9000 s{sup {minus}1}. Therefore a self-consistency problem inherent in the determination of {Omega}{sub K} must be solved. The investigation is based on neutron star matter equations of state derived from the relativistic Martin-Schwinger hierarch of coupled Green's functions. By means of introducing the Hartree, Hartree-Fock, and ladder ({Lambda}) approximations, models of the equation of state derived. A special feature of the latter approximation scheme is the inclusion of dynamical two-particle correlations. These have been calculated from the relativistic T-matrix applying both the HEA and Bonn meson-exchange potentials of the nucleon-nucleon force. The nuclear forces of the former two treatments are those of the standard scalar-vector-isovector model of quantum hadron dynamics, with parameters adjusted to the nuclear matter data. An important aspect of this work consists in testing the compatibility of different competing models of the nuclear equation of state with data on pulsar periods. By this the fundamental problem of nuclear physics concerning the behavior of the equation of state at supernuclear densities can be treated.
Quantum electrodynamics and the relativistic theory of many-electron atoms
International Nuclear Information System (INIS)
Sucher, J.
1981-01-01
The development of relativistic theories of many-electron atoms is reviewed, with emphasis on the fact that the Dirac-Coulomb Hamiltonian H/sub DC/ has no bound states. This fact implies that neither the Dirac-Hartree-Fock (DHF) equations nor the DHF wavefunction chi have a simple theoretical interpretation. A no-pair hamiltonian H/sub +/ is defined which does not have the fatal flaw of H/sub DC/ and hence can serve as a starting point for a systematic study of relativistic effects in many-electron atoms which can go beyond central-field approximations. H/sub +/ differs from H/sub DC/ by the presence of external-field positive-energy projection operators in the electron-electron interaction terms. Unlike H/sub DC/, H/sub +/ and its eigenfunctions psi have a clear-cut field-theoretic meaning, which is described. Similar remarks hold for a simpler no-pair Hamiltonian h/sub +/, which involves free positive-energy projection operators and for related Hamiltonians H/sub +/' and h/sup +/' which include the Breit operator. Relativistic Hartree-Fock equations are obtained from H/sub +/ and the relation between their solutions psi and the DHF solutions chi is discussed. The DHF equations may be reinterpreted as approximations to the new HF-type equations; this provides a rationale for their success in applications. It is argued that the Breit operator ought to be included even in the original DHF equations
Nuclear symmetry energy in density dependent hadronic models
International Nuclear Information System (INIS)
Haddad, S.
2008-12-01
The density dependence of the symmetry energy and the correlation between parameters of the symmetry energy and the neutron skin thickness in the nucleus 208 Pb are investigated in relativistic Hadronic models. The dependency of the symmetry energy on density is linear around saturation density. Correlation exists between the neutron skin thickness in the nucleus 208 Pb and the value of the nuclear symmetry energy at saturation density, but not with the slope of the symmetry energy at saturation density. (author)
Electron correlation within the relativistic no-pair approximation
Energy Technology Data Exchange (ETDEWEB)
Almoukhalalati, Adel; Saue, Trond, E-mail: trond.saue@irsamc.ups-tlse.fr [Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS — Université Toulouse III-Paul Sabatier, 118 route de Narbonne, F-31062 Toulouse (France); Knecht, Stefan [ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); Jensen, Hans Jørgen Aa. [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M (Denmark); Dyall, Kenneth G. [Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229 (United States)
2016-08-21
This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the “exact” value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the
Relativistic interpretation of the nature of the nuclear tensor force
Zong, Yao-Yao; Sun, Bao-Yuan
2018-02-01
The spin-dependent nature of the nuclear tensor force is studied in detail within the relativistic Hartree-Fock approach. The relativistic formalism for the tensor force is supplemented with an additional Lorentz-invariant tensor formalism in the σ-scalar channel, so as to take into account almost fully the nature of the tensor force brought about by the Fock diagrams in realistic nuclei. Specifically, the tensor sum rules are tested for the spin and pseudo-spin partners with and without nodes, to further understand the nature of the tensor force within the relativistic model. It is shown that the interference between the two components of nucleon spinors causes distinct violations of the tensor sum rules in realistic nuclei, mainly due to the opposite signs on the κ quantities of the upper and lower components, as well as the nodal difference. However, the sum rules can be precisely reproduced if the same radial wave functions are taken for the spin/pseudo-spin partners in addition to neglecting the lower/upper components, revealing clearly the nature of the tensor force. Supported by National Natural Science Foundation of China (11375076, 11675065) and the Fundamental Research Funds for the Central Universities (lzujbky-2016-30)
Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth
2015-08-11
We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.
and density-dependent quark mass model
Indian Academy of Sciences (India)
Since a fair proportion of such dense proto stars are likely to be ... the temperature- and density-dependent quark mass (TDDQM) model which we had em- ployed in .... instead of Tc ~170 MeV which is a favoured value for the ud matter [26].
Density-dependent cladogenesis in birds.
Directory of Open Access Journals (Sweden)
Albert B Phillimore
2008-03-01
Full Text Available A characteristic signature of adaptive radiation is a slowing of the rate of speciation toward the present. On the basis of molecular phylogenies, studies of single clades have frequently found evidence for a slowdown in diversification rate and have interpreted this as evidence for density dependent speciation. However, we demonstrated via simulation that large clades are expected to show stronger slowdowns than small clades, even if the probability of speciation and extinction remains constant through time. This is a consequence of exponential growth: clades, which, by chance, diversify at above the average rate early in their history, will tend to be large. They will also tend to regress back to the average diversification rate later on, and therefore show a slowdown. We conducted a meta-analysis of the distribution of speciation events through time, focusing on sequence-based phylogenies for 45 clades of birds. Thirteen of the 23 clades (57% that include more than 20 species show significant slowdowns. The high frequency of slowdowns observed in large clades is even more extreme than expected under a purely stochastic constant-rate model, but is consistent with the adaptive radiation model. Taken together, our data strongly support a model of density-dependent speciation in birds, whereby speciation slows as ecological opportunities and geographical space place limits on clade growth.
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.)
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.)
Jankowska, Marzena; Kupka, Teobald; Stobiński, Leszek; Faber, Rasmus; Lacerda, Evanildo G; Sauer, Stephan P A
2016-02-05
Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles with noniterative triple excitations [CCSD(T)] calculations using the very large polarization-consistent basis sets aug-pcSseg-4 for He, Ne and Ar, aug-pcSseg-3 for Kr, and the AQZP basis set for Xe. For the dimers also, zero-point vibrational (ZPV) corrections are obtained at the CCSD(T) level with the same basis sets were added. Best estimates of the dimer chemical shifts are generated from these nuclear magnetic shieldings and the relative importance of electron correlation, ZPV, and relativistic corrections for the shieldings and chemical shifts is analyzed. © 2015 Wiley Periodicals, Inc.
Nuclear spectroscopy with density dependent effective interactions
International Nuclear Information System (INIS)
Krewald, S.
1976-07-01
The paper investigates excited nuclear states with density-dependent effective interactions. In the first part of the paper, the structure and the width of the multipole giant resonances discovered in 1972 are derived microscopically. Because of their high excitation energy, these giant resonances are unstable to particle emission and thus often have a considerable decay width. Due to their collective structure, the giant resonances can be described by RPA in good approximation. In this paper, the continuum RPA is applied to the spherical nuclei 16 O, 40 Ca, 90 Zr and 208 Pb. The experimental centroid energy are in very good agreement with the calculations performed in the paper. (orig./WL) [de
Nuclear matter studies with density-dependent meson-nucleon coupling constants
International Nuclear Information System (INIS)
Banerjee, M.K.; Tjon, J.A.; Banerjee, M.K.; Tjon, J.A.
1997-01-01
Due to the internal structure of the nucleon, we should expect, in general, that the effective meson nucleon parameters may change in nuclear medium. We study such changes by using a chiral confining model of the nucleon. We use density-dependent masses for all mesons except the pion. Within a Dirac-Brueckner analysis, based on the relativistic covariant structure of the NN amplitude, we show that the effect of such a density dependence in the NN interaction on the saturation properties of nuclear matter, while not large, is quite significant. Due to the density dependence of the g σNN , as predicted by the chiral confining model, we find, in particular, a looping behavior of the binding energy at saturation as a function of the saturation density. A simple model is described, which exhibits looping and which is shown to be mainly caused by the presence of a peak in the density dependence of the medium modified σN coupling constant at low density. The effect of density dependence of the coupling constants and the meson masses tends to improve the results for E/A and density of nuclear matter at saturation. From the present study we see that the relationship between binding energy and saturation density may not be as universal as found in nonrelativistic studies and that more model dependence is exhibited once medium modifications of the basic nuclear interactions are considered. copyright 1997 The American Physical Society
Wildlife disease elimination and density dependence
Potapov, A.
2012-05-16
Disease control by managers is a crucial response to emerging wildlife epidemics, yet the means of control may be limited by the method of disease transmission. In particular, it is widely held that population reduction, while effective for controlling diseases that are subject to density-dependent (DD) transmission, is ineffective for controlling diseases that are subject to frequency-dependent (FD) transmission. We investigate control for horizontally transmitted diseases with FD transmission where the control is via culling or harvest that is non-selective with respect to infection and the population can compensate through DD recruitment or survival. Using a mathematical model, we show that culling or harvesting can eradicate the disease, even when transmission dynamics are FD. Eradication can be achieved under FD transmission when DD birth or recruitment induces compensatory growth of new, healthy individuals, which has the net effect of reducing disease prevalence by dilution. We also show that if harvest is used simultaneously with vaccination, and there is high enough transmission coefficient, application of both controls may be less efficient than vaccination alone. We illustrate the effects of these control approaches on disease prevalence for chronic wasting disease in deer where the disease is transmitted directly among deer and through the environment.
A new approach to the semi-classical relativistic two-body problem for charged fermions
International Nuclear Information System (INIS)
Leiter, D.
1978-01-01
Generalizing from a recently developed hybrid formulation of classical electrodynamics with ''direct (charge-field) action'' structure an analogous semi-classical Dirac formulation of the theory is constructed, which is capable of describing the semi-classical quantum mechanics of two identical spin-1/2 particles. This semi-classical formulation is to be used as a heuristic aid in searching for the theoretical structure of a fully ''second quantized'' theory. The Pauli exclusion principle is incorporated by making the interaction fields (in the action principle) antisymmetric with respect to ''charge-field'' labeling. In this manner, ''position correlation'' effects associated with ''configuration interaction'' can also be accounted for. By studying the nature of the stationary-state solutions, the formalism is compared with the conventional quantum-mechanical one (to understand the similarities and the differences between this approach and the usual correlated Hartree-Fock approximation of ordinary relativistic quantum theory). The stationary-state solutions to the semi-classical formalism are shown to closely approximate the usual quantum-mechanical solutions when the wave functions are represented as a superposition of Slater determinants of Dirac-Coulombic-type wave functions with radial parts having a form which extremizes the total Breit energy. The manner in which this semi-classical theory might be extended to a fully ''second quantized'' formalism is sketched. (author)
Ionization, photoelectron dynamics and elastic scattering in relativistic, ultra-strong field
Luo, Sui
Ultrastrong laser-matter interaction has direct bearing to next generation technologies including plasma acceleration, laser fusion and attosecond X-ray generation. The commonly known physics in strong field becomes different as one progress to ultrastrong field. The works presented in this dissertation theoretically study the influence of relativistic effect and magnetic component of the laser field on the ionization, photoelectron dynamics and elastic scattering processes. The influence of magnetic component (B laser) of circularly polarized (CP) ultrastrong fields (up to3 x 1022 W/cm2) on atomic bound state dynamics is investigated. The Poincare plots are used to find the changes in trajectory energies are on the order of a few percent for intensities up to1 x 1022 W/cm2. It is found that at intensities where ionization approaches 50% for the bound state, the small changes from Blaser of the circular polarized light can actually result in a several-fold decrease in ionization probability. The force on the bound electron exerted by the Lorentz force from B laser is perpendicular to the rotating plane of the circular polarized light, and this nature makes those trajectories which are aligned away from the minimum in the potential barrier stabilized against tunneling ionization. Our results provide a classical understanding for ionization in ultrastrong fields and indicate that relativistic effects in ultrastrong field ionization may most easily be seen with CP fields. The photoelectron energy spectra from elastic rescattering in ultrastrong laser fields (up to 2x1019 W/cm2) is studied by using a relativistic adaption of a semi-classical three-step recollision model. The Hartree-Fock scattering potentials are used in calculating the elastic rescattering for both hydrogenlike and noble gas species. It is found that there is a reduction in elastic rescattering for intensities beyond 6 x 1016 W/cm2 when the laser Lorentz deflection of the photoelectron exceeds its
Seino, Junji; Nakai, Hiromi
2012-10-14
The local unitary transformation (LUT) scheme at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level [J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012)], which is based on the locality of relativistic effects, has been extended to a four-component Dirac-Coulomb Hamiltonian. In the previous study, the LUT scheme was applied only to a one-particle IODKH Hamiltonian with non-relativistic two-electron Coulomb interaction, termed IODKH/C. The current study extends the LUT scheme to a two-particle IODKH Hamiltonian as well as one-particle one, termed IODKH/IODKH, which has been a real bottleneck in numerical calculation. The LUT scheme with the IODKH/IODKH Hamiltonian was numerically assessed in the diatomic molecules HX and X(2) and hydrogen halide molecules, (HX)(n) (X = F, Cl, Br, and I). The total Hartree-Fock energies calculated by the LUT method agree well with conventional IODKH/IODKH results. The computational cost of the LUT method is reduced drastically compared with that of the conventional method. In addition, the LUT method achieves linear-scaling with respect to the system size and a small prefactor.
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
Massive neutron star with strangeness in a relativistic mean-field model with a high-density cutoff
Zhang, Ying; Hu, Jinniu; Liu, Peng
2018-01-01
The properties of neutron stars with the strangeness degree of freedom are studied in the relativistic mean-field (RMF) model via including a logarithmic interaction as a function of the scalar meson field. This interaction, named the σ -cut potential, can largely reduce the attractive contributions of the scalar meson field at high density without any influence on the properties of nuclear structure around the normal saturation density. In this work, the TM1 parameter set is chosen as the RMF interaction, while the strengths of σ -cut potential are constrained by the properties of finite nuclei so that we can obtain a reasonable effective nucleon-nucleon interaction. The hyperons Λ ,Σ , and Ξ are considered in neutron stars within this framework, whose coupling constants with mesons are determined by the latest hyperon-nucleon and Λ -Λ potentials extracted from the available experimental data of hypernuclei. The maximum mass of neutron star can be larger than 2 M⊙ with these hyperons in the present framework. Furthermore, the nucleon mass at high density will be saturated due to this additional σ -cut potential, which is consistent with the conclusions obtained by other calculations such as Brueckner-Hartree-Fock theory and quark mean-field model.
Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.
2018-02-01
Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.
The two-proton shell gap in Sn isotopes
International Nuclear Information System (INIS)
Fleischer, P.; Kluepfel, P.; Reinhard, P.-G.; Cornelius, T.; Schramm, S.; Maruhn, J.A.; Buervenich, T.J.
2004-01-01
We present an analysis of two-proton shell gaps in Sn isotopes. As theoretical tool we use self-consistent mean-field models, namely the relativistic mean-field model and the Skyrme-Hartree-Fock approach, both with two different pairing forces, a delta interaction (DI) model and a density-dependent delta interaction (DDDI). We investigate the influence of nuclear deformation as well as collective correlations and find that both effects contribute significantly. Moreover, we find a further significant dependence on the pairing force used. The inclusion of deformation plus correlation effects and the use of DDDI pairing provides agreement with the data. (orig.)
A mechanistic analysis of density dependence in algal population dynamics
Directory of Open Access Journals (Sweden)
Adrian eBorlestean
2015-04-01
Full Text Available Population density regulation is a fundamental principle in ecology, but the specific process underlying functional expression of density dependence remains to be fully elucidated. One view contends that patterns of density dependence are largely fixed across a species irrespective of environmental conditions, whereas another is that the strength and expression of density dependence are fundamentally variable depending on the nature of exogenous or endogenous constraints acting on the population. We conducted a study investigating the expression of density dependence in Chlamydomonas spp. grown under a gradient from low to high nutrient density. We predicted that the relationship between per capita growth rate (pgr and population density would vary from concave up to concave down as nutrient density became less limiting and populations experienced weaker density regulation. Contrary to prediction, we found that the relationship between pgr and density became increasingly concave-up as nutrient levels increased. We also found that variation in pgr increased, and pgr levels reached higher maxima in nutrient-limited environments. Most likely, these results are attributable to population growth suppression in environments with high intraspecific competition due to limited nutrient resources. Our results suggest that density regulation is strongly variable depending on exogenous and endogenous processes acting on the population, implying that expression of density dependence depends extensively on local conditions. Additional experimental work should reveal the mechanisms influencing how the expression of density dependence varies across populations through space and time.
Density-dependent growth in invasive Lionfish (Pterois volitans).
Benkwitt, Cassandra E
2013-01-01
Direct demographic density dependence is necessary for population regulation and is a central concept in ecology, yet has not been studied in many invasive species, including any invasive marine fish. The red lionfish (Pterois volitans) is an invasive predatory marine fish that is undergoing exponential population growth throughout the tropical western Atlantic. Invasive lionfish threaten coral-reef ecosystems, but there is currently no evidence of any natural population control. Therefore, a manipulative field experiment was conducted to test for density dependence in lionfish. Juvenile lionfish densities were adjusted on small reefs and several demographic rates (growth, recruitment, immigration, and loss) were measured throughout an 8-week period. Invasive lionfish exhibited direct density dependence in individual growth rates, as lionfish grew slower at higher densities throughout the study. Individual growth in length declined linearly with increasing lionfish density, while growth in mass declined exponentially with increasing density. There was no evidence, however, for density dependence in recruitment, immigration, or loss (mortality plus emigration) of invasive lionfish. The observed density-dependent growth rates may have implications for which native species are susceptible to lionfish predation, as the size and type of prey that lionfish consume is directly related to their body size. The absence of density-dependent loss, however, contrasts with many native coral-reef fish species and suggests that for the foreseeable future manual removals may be the only effective local control of this invasion.
Density-dependent growth in invasive Lionfish (Pterois volitans.
Directory of Open Access Journals (Sweden)
Cassandra E Benkwitt
Full Text Available Direct demographic density dependence is necessary for population regulation and is a central concept in ecology, yet has not been studied in many invasive species, including any invasive marine fish. The red lionfish (Pterois volitans is an invasive predatory marine fish that is undergoing exponential population growth throughout the tropical western Atlantic. Invasive lionfish threaten coral-reef ecosystems, but there is currently no evidence of any natural population control. Therefore, a manipulative field experiment was conducted to test for density dependence in lionfish. Juvenile lionfish densities were adjusted on small reefs and several demographic rates (growth, recruitment, immigration, and loss were measured throughout an 8-week period. Invasive lionfish exhibited direct density dependence in individual growth rates, as lionfish grew slower at higher densities throughout the study. Individual growth in length declined linearly with increasing lionfish density, while growth in mass declined exponentially with increasing density. There was no evidence, however, for density dependence in recruitment, immigration, or loss (mortality plus emigration of invasive lionfish. The observed density-dependent growth rates may have implications for which native species are susceptible to lionfish predation, as the size and type of prey that lionfish consume is directly related to their body size. The absence of density-dependent loss, however, contrasts with many native coral-reef fish species and suggests that for the foreseeable future manual removals may be the only effective local control of this invasion.
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.
Relativistic heavy-atom effects on heavy-atom nuclear shieldings
Lantto, Perttu; Romero, Rodolfo H.; Gómez, Sergio S.; Aucar, Gustavo A.; Vaara, Juha
2006-11-01
The principal relativistic heavy-atom effects on the nuclear magnetic resonance (NMR) shielding tensor of the heavy atom itself (HAHA effects) are calculated using ab initio methods at the level of the Breit-Pauli Hamiltonian. This is the first systematic study of the main HAHA effects on nuclear shielding and chemical shift by perturbational relativistic approach. The dependence of the HAHA effects on the chemical environment of the heavy atom is investigated for the closed-shell X2+, X4+, XH2, and XH3- (X =Si-Pb) as well as X3+, XH3, and XF3 (X =P-Bi) systems. Fully relativistic Dirac-Hartree-Fock calculations are carried out for comparison. It is necessary in the Breit-Pauli approach to include the second-order magnetic-field-dependent spin-orbit (SO) shielding contribution as it is the larger SO term in XH3-, XH3, and XF3, and is equally large in XH2 as the conventional, third-order field-independent spin-orbit contribution. Considering the chemical shift, the third-order SO mechanism contributes two-thirds of the difference of ˜1500ppm between BiH3 and BiF3. The second-order SO mechanism and the numerically largest relativistic effect, which arises from the cross-term contribution of the Fermi contact hyperfine interaction and the relativistically modified spin-Zeeman interaction (FC/SZ-KE), are isotropic and practically independent of electron correlation effects as well as the chemical environment of the heavy atom. The third-order SO terms depend on these factors and contribute both to heavy-atom shielding anisotropy and NMR chemical shifts. While a qualitative picture of heavy-atom chemical shifts is already obtained at the nonrelativistic level of theory, reliable shifts may be expected after including the third-order SO contributions only, especially when calculations are carried out at correlated level. The FC/SZ-KE contribution to shielding is almost completely produced in the s orbitals of the heavy atom, with values diminishing with the principal
Chen, Zhanbin
2018-05-01
The process of excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas by electron impact is studied, together with the subsequent radiative decay. For the target structure, the calculation is performed using the multiconfiguration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for the electron-nucleus interaction. Fine-structure levels of the 1s22p and 1s2s2p configurations and the transition properties among these levels are presented over a wide range of screening parameters. For the collision dynamics, the distorted-wave method in the relativistic frame is adopted to include the effect of plasma background, in which the interparticle interactions in the system are described by screened interactions of the Debye-Hückel type. The continuum wave function of the projectile electron is obtained by solving the modified Dirac equations. The influence of plasma strength on the cross section, the linear polarization, and the angular distribution of x-ray photon emission are investigated in detail. Comparison of the present results with experimental data and other theoretical predictions, when available, is made.
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
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)
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
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
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
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)
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
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 ...
Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
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.
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
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
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
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)
Founder takes all: density-dependent processes structure biodiversity.
Waters, Jonathan M; Fraser, Ceridwen I; Hewitt, Godfrey M
2013-02-01
Density-dependent processes play a key role in the spatial structuring of biodiversity. Specifically, interrelated demographic processes, such as gene surfing, high-density blocking, and competitive exclusion, can generate striking geographic contrasts in the distributions of genes and species. Here, we propose that well-studied evolutionary and ecological biogeographic patterns of postglacial recolonization, progressive island colonization, microbial sectoring, and even the 'Out of Africa' pattern of human expansion, are fundamentally similar, underpinned by a 'founder takes all' density-dependent principle. Additionally, we hypothesize that older historic constraints of density-dependent processes are seen today in the dramatic biogeographic shifts that occur in response to human-mediated extinction events, whereby surviving lineages rapidly expand their ranges to replace extinct sister taxa. Copyright © 2012 Elsevier Ltd. All rights reserved.
Density dependence of line intensities and application to plasma diagnostics
International Nuclear Information System (INIS)
Masai, Kuniaki.
1993-02-01
Electron density dependence of spectral lines are discussed in view of application to density diagnostics of plasmas. The dependence arises from competitive level population processes, radiative and collisional transitions from the excited states. Results of the measurement on tokamak plasmas are presented to demonstrate the usefulness of line intensity ratios for density diagnostics. Also general characteristics related to density dependence are discussed with atomic-number scaling for H-like and He-like systems to be helpful for application to higher density plasmas. (author)
Global asymptotic stability of density dependent integral population projection models.
Rebarber, Richard; Tenhumberg, Brigitte; Townley, Stuart
2012-02-01
Many stage-structured density dependent populations with a continuum of stages can be naturally modeled using nonlinear integral projection models. In this paper, we study a trichotomy of global stability result for a class of density dependent systems which include a Platte thistle model. Specifically, we identify those systems parameters for which zero is globally asymptotically stable, parameters for which there is a positive asymptotically stable equilibrium, and parameters for which there is no asymptotically stable equilibrium. Copyright © 2011 Elsevier Inc. All rights reserved.
Density-dependence as a size-independent regulatory mechanism
De Vladar, H.P.
2006-01-01
The growth function of populations is central in biomathematics. The main dogma is the existence of density-dependence mechanisms, which can be modelled with distinct functional forms that depend on the size of the Population. One important class of regulatory functions is the theta-logistic, which
Density-dependent feedbacks can mask environmental drivers of populations
DEFF Research Database (Denmark)
Dahlgren, Johan Petter
I present some results from studies identifying environmental drivers of vital rates and population dynamics when controlling for intraspecific density statistically or experimentally, show that density dependence can be strong even in populations of slow-growing species in stressful habitats, an...
Experimental evidence for density dependence of reproduction in great tits
Both, Christiaan
1998-01-01
1. Density dependence of avian reproduction has often been analysed using correlations between annual mean reproductive output and population density. Experiments are necessary to prove that density is the cause of the observed patterns, but so far, three out of four experimental studies do not
Experimental evidence for density dependence of reproduction in great tits
Both, C.
1998-01-01
1. Density dependence of avian reproduction has often been analysed using correlations between annual mean reproductive output and population density. Experiments are necessary to prove that density is the cause of the observed patterns, but so far, three out of four experimental studies do not
Density-dependent electron scattering in photoexcited GaAs
DEFF Research Database (Denmark)
Mics, Zoltán; D'Angio, Andrea; Jensen, Søren A.
2013-01-01
—In a series of systematic optical pump - terahertz probe experiments we study the density-dependent electron scattering rate in photoexcited GaAs in a large range of carrier densities. The electron scattering time decreases by as much as a factor of 4, from 320 to 60 fs, as the electron density...
Prevalence and strength of density-dependent tree recruitment
Kai Zhu; Christopher W. Woodall; Joao V.D. Monteiro; James S. Clark
2015-01-01
Density dependence could maintain diversity in forests, but studies continue to disagree on its role. Part of the disagreement results from the fact that different studies have evaluated different responses (survival, recruitment, or growth) of different stages (seeds, seedlings, or adults) to different inputs (density of seedlings, density or distance to adults). Most...
Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha
2007-10-28
Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the
Neutron star properties and the relativistic nuclear equation of state of many-baryon matter
International Nuclear Information System (INIS)
Weber, F.; Weigel, M.K.
1989-01-01
A relativistic model of baryons interacting via the exchange of σ-, ω-, π- and ρ-mesons (scalar-vector-isovector (SVI) theory) is used to describe the properties of both dense and superdense matter. For the theoretical frame, we used the temperature-dependent Green's function formalism. The equation of state (EOS) is calculated for nuclear as well as neutron matter in the Hartree (H) and Hartree-Fock (HF) approximation. The existence of phase transitions has been investigated. The isotherms of pressure as a function of density show for nuclear matter a critical temperature of about T c HF =16.6 MeV. (As in the usual scalar-vector (SV) theory, the phase transition is absent for neutron matter. A phase transition of both many-baryon systems in the high-pressure and high-density region, which has been found within the SV many-baryon theory, appears in the SVI theory too. The calculated maximum stable masses of neutron stars depend on 1. the underlying parameter set and/or 2. on the chosen approximation (i.e., H, HF; SV-, SVI theory, respectively). Hartree calculations lead to a mass stability limit of M max H ≤2.87 M sun (M max H ≤2.44 M sun when hyperons are taken into account). For the HF calculations we obtained M max HF ≤3.00 M sun (M max HF ≤2.85 M sun ). The corresponding maximum radii are (same notation as above) R H ≤13.2 km (R H ≤11.8 km), R HF ≤14.0 km (R HF ≤13.94 km).) The influence of the approximations, parameter sets and hyperons on the neutron star's moment of inertia is exhibited. (orig.)
Density-Dependent Phase Polyphenism in Nonmodel Locusts: A Minireview
Directory of Open Access Journals (Sweden)
Hojun Song
2011-01-01
Full Text Available Although the specific mechanisms of locust phase transformation are wellunderstood for model locust species such as the desert locust Schistocerca gregaria and the migratory locust Locusta migratoria, the expressions of density-dependent phase polyphenism in other nonmodel locust species are not wellknown. The present paper is an attempt to review and synthesize what we know about these nonmodel locusts. Based on all available data, I find that locust phase polyphenism is expressed in many different ways in different locust species and identify a pattern that locust species often belong to large taxonomic groups which contain mostly nonswarming grasshopper species. Although locust phase polyphenism has evolved multiple times within Acrididae, I argue that its evolution should be studied from a phylogenetic perspective because I find similar density-dependent phenotypic plasticity among closely related species. Finally, I emphasize the importance of comparative analyses in understanding the evolution of locust phase and propose a phylogeny-based research framework.
Evolution of density-dependent movement during experimental range expansions.
Fronhofer, E A; Gut, S; Altermatt, F
2017-12-01
Range expansions and biological invasions are prime examples of transient processes that are likely impacted by rapid evolutionary changes. As a spatial process, range expansions are driven by dispersal and movement behaviour. Although it is widely accepted that dispersal and movement may be context-dependent, for instance density-dependent, and best represented by reaction norms, the evolution of density-dependent movement during range expansions has received little experimental attention. We therefore tested current theory predicting the evolution of increased movement at low densities at range margins using highly replicated and controlled range expansion experiments across multiple genotypes of the protist model system Tetrahymena thermophila. Although rare, we found evolutionary changes during range expansions even in the absence of initial standing genetic variation. Range expansions led to the evolution of negatively density-dependent movement at range margins. In addition, we report the evolution of increased intrastrain competitive ability and concurrently decreased population growth rates in range cores. Our findings highlight the importance of understanding movement and dispersal as evolving reaction norms and plastic life-history traits of central relevance for range expansions, biological invasions and the dynamics of spatially structured systems in general. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.
Does density-dependent diversification mirror ecological competitive exclusion?
Directory of Open Access Journals (Sweden)
Melanie J Monroe
Full Text Available Density-dependence is a term used in ecology to describe processes such as birth and death rates that are regulated by the number of individuals in a population. Evolutionary biologists have borrowed the term to describe decreasing rates of species accumulation, suggesting that speciation and extinction rates depend on the total number of species in a clade. If this analogy with ecological density-dependence holds, diversification of clades is restricted because species compete for limited resources. We hypothesize that such competition should not only affect numbers of species, but also prevent species from being phenotypically similar. Here, we present a method to detect whether competitive interactions between species have ordered phenotypic traits on a phylogeny, assuming that competition prevents related species from having identical trait values. We use the method to analyze clades of birds and mammals, with body size as the phenotypic trait. We find no sign that competition has prevented species from having the same body size. Thus, since body size is a key ecological trait and competition does not seem to be responsible for differences in body size between species, we conclude that the diversification slowdown that is prevalent in these clades is unlikely due to the ecological interference implied by the term density dependence.
Intercohort density dependence drives brown trout habitat selection
Ayllón, Daniel; Nicola, Graciela G.; Parra, Irene; Elvira, Benigno; Almodóvar, Ana
2013-01-01
Habitat selection can be viewed as an emergent property of the quality and availability of habitat but also of the number of individuals and the way they compete for its use. Consequently, habitat selection can change across years due to fluctuating resources or to changes in population numbers. However, habitat selection predictive models often do not account for ecological dynamics, especially density dependent processes. In stage-structured population, the strength of density dependent interactions between individuals of different age classes can exert a profound influence on population trajectories and evolutionary processes. In this study, we aimed to assess the effects of fluctuating densities of both older and younger competing life stages on the habitat selection patterns (described as univariate and multivariate resource selection functions) of young-of-the-year, juvenile and adult brown trout Salmo trutta. We observed all age classes were selective in habitat choice but changed their selection patterns across years consistently with variations in the densities of older but not of younger age classes. Trout of an age increased selectivity for positions highly selected by older individuals when their density decreased, but this pattern did not hold when the density of younger age classes varied. It suggests that younger individuals are dominated by older ones but can expand their range of selected habitats when density of competitors decreases, while older trout do not seem to consider the density of younger individuals when distributing themselves even though they can negatively affect their final performance. Since these results may entail critical implications for conservation and management practices based on habitat selection models, further research should involve a wider range of river typologies and/or longer time frames to fully understand the patterns of and the mechanisms underlying the operation of density dependence on brown trout habitat
Density dependence of reactor performance with thermal confinement scalings
International Nuclear Information System (INIS)
Stotler, D.P.
1992-03-01
Energy confinement scalings for the thermal component of the plasma published thus far have a different dependence on plasma density and input power than do scalings for the total plasma energy. With such thermal scalings, reactor performance (measured by Q, the ratio of the fusion power to the sum of the ohmic and auxiliary input powers) worsens with increasing density. This dependence is the opposite of that found using scalings based on the total plasma energy, indicating that reactor operation concepts may need to be altered if this density dependence is confirmed in future research
Modelling interactions of toxicants and density dependence in wildlife populations
Schipper, Aafke M.; Hendriks, Harrie W.M.; Kauffman, Matthew J.; Hendriks, A. Jan; Huijbregts, Mark A.J.
2013-01-01
1. A major challenge in the conservation of threatened and endangered species is to predict population decline and design appropriate recovery measures. However, anthropogenic impacts on wildlife populations are notoriously difficult to predict due to potentially nonlinear responses and interactions with natural ecological processes like density dependence. 2. Here, we incorporated both density dependence and anthropogenic stressors in a stage-based matrix population model and parameterized it for a density-dependent population of peregrine falcons Falco peregrinus exposed to two anthropogenic toxicants [dichlorodiphenyldichloroethylene (DDE) and polybrominated diphenyl ethers (PBDEs)]. Log-logistic exposure–response relationships were used to translate toxicant concentrations in peregrine falcon eggs to effects on fecundity. Density dependence was modelled as the probability of a nonbreeding bird acquiring a breeding territory as a function of the current number of breeders. 3. The equilibrium size of the population, as represented by the number of breeders, responded nonlinearly to increasing toxicant concentrations, showing a gradual decrease followed by a relatively steep decline. Initially, toxicant-induced reductions in population size were mitigated by an alleviation of the density limitation, that is, an increasing probability of territory acquisition. Once population density was no longer limiting, the toxicant impacts were no longer buffered by an increasing proportion of nonbreeders shifting to the breeding stage, resulting in a strong decrease in the equilibrium number of breeders. 4. Median critical exposure concentrations, that is, median toxicant concentrations in eggs corresponding with an equilibrium population size of zero, were 33 and 46 μg g−1 fresh weight for DDE and PBDEs, respectively. 5. Synthesis and applications. Our modelling results showed that particular life stages of a density-limited population may be relatively insensitive to
Development and application of a density dependent matrix ...
Ranging along the Atlantic coast from US Florida to the Maritime Provinces of Canada, the Atlantic killifish (Fundulus heteroclitus) is an important and well-studied model organism for understanding the effects of pollutants and other stressors in estuarine and marine ecosystems. Matrix population models are useful tools for ecological risk assessment because they integrate effects across the life cycle, provide a linkage between endpoints observed in the individual and ecological risk to the population as a whole, and project outcomes for many generations in the future. We developed a density dependent matrix population model for Atlantic killifish by modifying a model developed for fathead minnow (Pimephales promelas) that has proved to be extremely useful, e.g. to incorporate data from laboratory studies and project effects of endocrine disrupting chemicals. We developed a size-structured model (as opposed to one that is based upon developmental stages or age class structure) so that we could readily incorporate output from a Dynamic Energy Budget (DEB) model, currently under development. Due to a lack of sufficient data to accurately define killifish responses to density dependence, we tested a number of scenarios realistic for other fish species in order to demonstrate the outcome of including this ecologically important factor. We applied the model using published data for killifish exposed to dioxin-like compounds, and compared our results to those using
Density-dependence as a size-independent regulatory mechanism.
de Vladar, Harold P
2006-01-21
The growth function of populations is central in biomathematics. The main dogma is the existence of density-dependence mechanisms, which can be modelled with distinct functional forms that depend on the size of the population. One important class of regulatory functions is the theta-logistic, which generalizes the logistic equation. Using this model as a motivation, this paper introduces a simple dynamical reformulation that generalizes many growth functions. The reformulation consists of two equations, one for population size, and one for the growth rate. Furthermore, the model shows that although population is density-dependent, the dynamics of the growth rate does not depend either on population size, nor on the carrying capacity. Actually, the growth equation is uncoupled from the population size equation, and the model has only two parameters, a Malthusian parameter rho and a competition coefficient theta. Distinct sign combinations of these parameters reproduce not only the family of theta-logistics, but also the van Bertalanffy, Gompertz and Potential Growth equations, among other possibilities. It is also shown that, except for two critical points, there is a general size-scaling relation that includes those appearing in the most important allometric theories, including the recently proposed Metabolic Theory of Ecology. With this model, several issues of general interest are discussed such as the growth of animal population, extinctions, cell growth and allometry, and the effect of environment over a population.
International Nuclear Information System (INIS)
Gross, F.
1986-01-01
Relativistic equations for two and three body scattering are discussed. Particular attention is paid to relativistic three body kinetics because of recent form factor measurements of the Helium 3 - Hydrogen 3 system recently completed at Saclay and Bates and the accompanying speculation that relativistic effects are important for understanding the three nucleon system. 16 refs., 4 figs
Density dependence of the nuclear energy-density functional
Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho
2018-01-01
Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic
Landau parameters for finite range density dependent nuclear interactions
International Nuclear Information System (INIS)
Farine, M.
1997-01-01
The Landau parameters represent the effective particle-hole interaction at Fermi level. Since between the physical observables and the Landau parameters there is a direct relation their derivation from an effective interaction is of great interest. The parameter F 0 determines the incompressibility K of the system. The parameter F 1 determines the effective mass (which controls the level density at the Fermi level). In addition, F 0 ' determines the symmetry energy, G 0 the magnetic susceptibility, and G 0 ' the pion condensation threshold in nuclear matter. This paper is devoted to a general derivation of Landau parameters for an interaction with density dependent finite range terms. Particular carefulness is devoted to the inclusion of rearrangement terms. This report is part of a larger project which aims at defining a new nuclear interaction improving the well-known D1 force of Gogny et al. for describing the average nuclear properties and exotic nuclei and satisfying, in addition, the sum rules
Nuclear ``pasta'' phase within density dependent hadronic models
Avancini, S. S.; Brito, L.; Marinelli, J. R.; Menezes, D. P.; de Moraes, M. M. W.; Providência, C.; Santos, A. M.
2009-03-01
In the present paper, we investigate the onset of the “pasta” phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations.
Nuclear 'pasta' phase within density dependent hadronic models
International Nuclear Information System (INIS)
Avancini, S. S.; Marinelli, J. R.; Menezes, D. P.; Moraes, M. M. W. de; Brito, L.; Providencia, C.; Santos, A. M.
2009-01-01
In the present paper, we investigate the onset of the 'pasta' phase with different parametrizations of the density dependent hadronic model and compare the results with one of the usual parametrizations of the nonlinear Walecka model. The influence of the scalar-isovector virtual δ meson is shown. At zero temperature, two different methods are used, one based on coexistent phases and the other on the Thomas-Fermi approximation. At finite temperature, only the coexistence phases method is used. npe matter with fixed proton fractions and in β equilibrium are studied. We compare our results with restrictions imposed on the values of the density and pressure at the inner edge of the crust, obtained from observations of the Vela pulsar and recent isospin diffusion data from heavy-ion reactions, and with predictions from spinodal calculations
Anthropogenically-Mediated Density Dependence in a Declining Farmland Bird.
Directory of Open Access Journals (Sweden)
Jenny C Dunn
Full Text Available Land management intrinsically influences the distribution of animals and can consequently alter the potential for density-dependent processes to act within populations. For declining species, high densities of breeding territories are typically considered to represent productive populations. However, as density-dependent effects of food limitation or predator pressure may occur (especially when species are dependent upon separate nesting and foraging habitats, high territory density may limit per-capita productivity. Here, we use a declining but widespread European farmland bird, the yellowhammer Emberiza citrinella L., as a model system to test whether higher territory densities result in lower fledging success, parental provisioning rates or nestling growth rates compared to lower densities. Organic landscapes held higher territory densities, but nests on organic farms fledged fewer nestlings, translating to a 5 times higher rate of population shrinkage on organic farms compared to conventional. In addition, when parental provisioning behaviour was not restricted by predation risk (i.e., at times of low corvid activity, nestling provisioning rates were higher at lower territory densities, resulting in a much greater increase in nestling mass in low density areas, suggesting that food limitation occurred at high densities. These findings in turn suggest an ecological trap, whereby preferred nesting habitat does not provide sufficient food for rearing nestlings at high population density, creating a population sink. Habitat management for farmland birds should focus not simply on creating a high nesting density, but also on ensuring heterogeneous habitats to provide food resources in close proximity to nesting birds, even if this occurs through potentially restricting overall nest density but increasing population-level breeding success.
Density-dependent effective baryon–baryon interaction from chiral three-baryon forces
Energy Technology Data Exchange (ETDEWEB)
Petschauer, Stefan, E-mail: stefan.petschauer@ph.tum.de [Physik Department, Technische Universität München, D-85747 Garching (Germany); Haidenbauer, Johann [Institute for Advanced Simulation, Institut für Kernphysik and Jülich Center for Hadron Physics, Forschungszentrum Jülich, D-52425 Jülich (Germany); Kaiser, Norbert [Physik Department, Technische Universität München, D-85747 Garching (Germany); Meißner, Ulf-G. [Institute for Advanced Simulation, Institut für Kernphysik and Jülich Center for Hadron Physics, Forschungszentrum Jülich, D-52425 Jülich (Germany); Helmholtz-Institut für Strahlen- und Kernphysik, Universität Bonn, D-53115 Bonn (Germany); Bethe Center for Theoretical Physics, Universität Bonn, D-53115 Bonn (Germany); Weise, Wolfram [Physik Department, Technische Universität München, D-85747 Garching (Germany)
2017-01-15
A density-dependent effective potential for the baryon–baryon interaction in the presence of the (hyper)nuclear medium is constructed, based on the leading (irreducible) three-baryon forces derived within SU(3) chiral effective field theory. We evaluate the contributions from three classes: contact terms, one-pion exchange and two-pion exchange. In the strangeness-zero sector we recover the known result for the in-medium nucleon–nucleon interaction. Explicit expressions for the ΛN in-medium potential in (asymmetric) nuclear matter are presented. Our results are suitable for implementation into calculations of (hyper)nuclear matter. In order to estimate the low-energy constants of the leading three-baryon forces we introduce the decuplet baryons as explicit degrees of freedom and construct the relevant terms in the minimal non-relativistic Lagrangian. With these, the constants are estimated through decuplet saturation. Utilizing this approximation we provide numerical results for the effect of the three-body force in symmetric nuclear matter and pure neutron matter on the ΛN interaction. A moderate repulsion that increases with density is found in comparison to the free ΛN interaction.
Density-dependent expressions for photoionization cross-sections
Energy Technology Data Exchange (ETDEWEB)
Sun Weiguo; Ma Xiaoguang; Cheng Yansong
2004-06-07
Alternative expressions for photoionization cross-sections and dielectric influence functions are suggested to study the photoionization cross-sections of atoms in solid system. The basic picture is that the photoionization cross-section of atoms in a real system can be described as the coupling between quantum quantity (QQ) and classical quantity (CQ) parts. The QQ part represents the photoionization cross-sections of an isolated particle, while the CQ part may represent most of the important influence of the macroscopic effects (e.g., the interactions of all surrounding polarized particles, and the dielectric property, etc.) on the photoionization cross-sections. The applications to the barium system show that the number-density-dependent new photoionization formula not only obtains the same cross-sections as those from the first order approximation for ideal gas, but also can generate the cross-sections for solid barium by transforming those of ideal gas of the same species using the dielectric influence function.
Density-dependent expressions for photoionization cross-sections
International Nuclear Information System (INIS)
Sun Weiguo; Ma Xiaoguang; Cheng Yansong
2004-01-01
Alternative expressions for photoionization cross-sections and dielectric influence functions are suggested to study the photoionization cross-sections of atoms in solid system. The basic picture is that the photoionization cross-section of atoms in a real system can be described as the coupling between quantum quantity (QQ) and classical quantity (CQ) parts. The QQ part represents the photoionization cross-sections of an isolated particle, while the CQ part may represent most of the important influence of the macroscopic effects (e.g., the interactions of all surrounding polarized particles, and the dielectric property, etc.) on the photoionization cross-sections. The applications to the barium system show that the number-density-dependent new photoionization formula not only obtains the same cross-sections as those from the first order approximation for ideal gas, but also can generate the cross-sections for solid barium by transforming those of ideal gas of the same species using the dielectric influence function
Density dependence triggers runaway selection of reduced senescence.
Directory of Open Access Journals (Sweden)
Robert M Seymour
2007-12-01
Full Text Available In the presence of exogenous mortality risks, future reproduction by an individual is worth less than present reproduction to its fitness. Senescent aging thus results inevitably from transferring net fertility into younger ages. Some long-lived organisms appear to defy theory, however, presenting negligible senescence (e.g., hydra and extended lifespans (e.g., Bristlecone Pine. Here, we investigate the possibility that the onset of vitality loss can be delayed indefinitely, even accepting the abundant evidence that reproduction is intrinsically costly to survival. For an environment with constant hazard, we establish that natural selection itself contributes to increasing density-dependent recruitment losses. We then develop a generalized model of accelerating vitality loss for analyzing fitness optima as a tradeoff between compression and spread in the age profile of net fertility. Across a realistic spectrum of senescent age profiles, density regulation of recruitment can trigger runaway selection for ever-reducing senescence. This novel prediction applies without requirement for special life-history characteristics such as indeterminate somatic growth or increasing fecundity with age. The evolution of nonsenescence from senescence is robust to the presence of exogenous adult mortality, which tends instead to increase the age-independent component of vitality loss. We simulate examples of runaway selection leading to negligible senescence and even intrinsic immortality.
Demianski, Marek
2013-01-01
Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity
Modelling the effect of autotoxicity on density-dependent phytotoxicity.
Sinkkonen, A
2007-01-21
An established method to separate resource competition from chemical interference is cultivation of monospecific, even-aged stands. The stands grow at several densities and they are exposed to homogenously spread toxins. Hence, the dose received by individual plants is inversely related to stand density. This results in distinguishable alterations in dose-response slopes. The method is often recommended in ecological studies of allelopathy. However, many plant species are known to release autotoxic compounds. Often, the probability of autotoxicity increases as sowing density increases. Despite this, the possibility of autotoxicity is ignored when experiments including monospecific stands are designed and when their results are evaluated. In this paper, I model mathematically how autotoxicity changes the outcome of dose-response slopes as different densities of monospecific stands are grown on homogenously phytotoxic substrata. Several ecologically reasonable relations between plant density and autotoxin exposure are considered over a range of parameter values, and similarities between different relations are searched for. The models indicate that autotoxicity affects the outcome of density-dependent dose-response experiments. Autotoxicity seems to abolish the effects of other phytochemicals in certain cases, while it may augment them in other cases. Autotoxicity may alter the outcome of tests using the method of monospecific stands even if the dose of autotoxic compounds per plant is a fraction of the dose of non-autotoxic phytochemicals with similar allelopathic potential. Data from the literature support these conclusions. A faulty null hypothesis may be accepted if the autotoxic potential of a test species is overlooked in density-response experiments. On the contrary, if test species are known to be non-autotoxic, the method of monospecific stands does not need fine-tuning. The results also suggest that the possibility of autotoxicity should be investigated in
Isospin-dependent properties of asymmetric nuclear matter in relativistic mean-field models
Chen, Lie-Wen; Ko, Che Ming; Li, Bao-An
2007-01-01
Using various relativistic mean-field models, including the nonlinear ones with meson field self-interactions, those with density-dependent meson-nucleon couplings, and the point-coupling models without meson fields, we have studied the isospin-dependent bulk and single-particle properties of asymmetric nuclear matter. In particular, we have determined the density dependence of nuclear symmetry energy from these different relativistic mean-field models and compare the results with the constra...
Predicted NMR properties of noble gas hydride cations RgH +
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.
Electronic spectra of DyF studied by four-component relativistic configuration interaction methods
Energy Technology Data Exchange (ETDEWEB)
Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp [School of International Liberal Studies, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666 (Japan); Tatewaki, Hiroshi [Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota 470-0393 (Japan); Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501 (Japan)
2015-03-07
The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), and (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.
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
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.
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.
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.)
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
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
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
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
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
Experimental evidence for density-dependent reproduction in a cooperatively breeding passerine
Brouwer, Lyanne; Tinbergen, Joost M.; Both, Christiaan; Bristol, Rachel; Richardson, David S.; Komdeur, Jan; Sauer, J.R.
Temporal variation in survival, fecundity, and dispersal rates is associated with density-dependent and density-independent processes. Stable natural populations are expected to be regulated by density-dependent factors. However, detecting this by investigating natural variation in density is
Effects of Density-Dependent Bag Constant and Strange Star Rotation
Institute of Scientific and Technical Information of China (English)
ZHOU Qiao-Er; GUO Hua
2003-01-01
With the emphasis on the effects of the density-dependent bag constant and the rotation of strange star the limiting mass of strange star is calculated. The obtained results show that the limiting mass and the corresponding radius of strange star increase as the rotation frequency increases, and tend to be lowered when the density-dependent bag constant is considered.
Kelley M. Stewart; R. Terry Bowyer; Brian L. Dick; Bruce K. Johnson; John G. Kie
2005-01-01
Density dependence plays a key role in life-history characteristics and population ecology of large, herbivorous mammals. We designed a manipulative experiment to test hypotheses relating effects of density-dependent mechanisms on physical condition and fecundity of North American elk (Cervus elaphus) by creating populations at low and high density...
Luciano, Rezzolla
2013-01-01
Relativistic hydrodynamics is a very successful theoretical framework to describe the dynamics of matter from scales as small as those of colliding elementary particles, up to the largest scales in the universe. This book provides an up-to-date, lively, and approachable introduction to the mathematical formalism, numerical techniques, and applications of relativistic hydrodynamics. The topic is typically covered either by very formal or by very phenomenological books, but is instead presented here in a form that will be appreciated both by students and researchers in the field. The topics covered in the book are the results of work carried out over the last 40 years, which can be found in rather technical research articles with dissimilar notations and styles. The book is not just a collection of scattered information, but a well-organized description of relativistic hydrodynamics, from the basic principles of statistical kinetic theory, down to the technical aspects of numerical methods devised for the solut...
Price, R H
1993-01-01
Work reported in the workshop on relativistic astrophysics spanned a wide varicy of topics. Two speciﬁc areas seemed of particular interest. Much attention was focussed on gravitational wave sources, especially on the waveforms they produce, and progress was reported in theoretical and observational aspects of accretion disks.
Sahoo, Raghunath
2016-01-01
This lecture note covers Relativistic Kinematics, which is very useful for the beginners in the field of high-energy physics. A very practical approach has been taken, which answers "why and how" of the kinematics useful for students working in the related areas.
International Nuclear Information System (INIS)
Font, J. A.
2015-01-01
The relativistic astrophysics is the field of astrophysics employing the theory of relativity Einstein as physical-mathematical model is to study the universe. This discipline analyzes astronomical contexts in which the laws of classical mechanics of Newton's law of gravitation are not valid. (Author)
Intraspecific density dependence and a guild of consumers coexisting on one resource.
McPeek, Mark A
2012-12-01
The importance of negative intraspecific density dependence to promoting species coexistence in a community is well accepted. However, such mechanisms are typically omitted from more explicit models of community dynamics. Here I analyze a variation of the Rosenzweig-MacArthur consumer-resource model that includes negative intraspecific density dependence for consumers to explore its effect on the coexistence of multiple consumers feeding on a single resource. This analysis demonstrates that a guild of multiple consumers can easily coexist on a single resource if each limits its own abundance to some degree, and stronger intraspecific density dependence permits a wider variety of consumers to coexist. The mechanism permitting multiple consumers to coexist works in a fashion similar to apparent competition or to each consumer having its own specialized predator. These results argue for a more explicit emphasis on how negative intraspecific density dependence is generated and how these mechanisms combine with species interactions to shape overall community structure.
Gary D. Grossman; Gary Sundin; Robert E. Ratajczak
2016-01-01
SummaryWe used long-term population data for rosyside dace (Clinostomus funduloides), a numerically dominant member of a stochastically organised fish assemblage, to evaluate the relative importance of density-dependent and density-independent processes to population...
Population-Level Density Dependence Influences the Origin and Maintenance of Parental Care.
Directory of Open Access Journals (Sweden)
Elijah Reyes
Full Text Available Parental care is a defining feature of animal breeding systems. We now know that both basic life-history characteristics and ecological factors influence the evolution of care. However, relatively little is known about how these factors interact to influence the origin and maintenance of care. Here, we expand upon previous work and explore the relationship between basic life-history characteristics (stage-specific rates of mortality and maturation and the fitness benefits associated with the origin and the maintenance of parental care for two broad ecological scenarios: the scenario in which egg survival is density dependent and the case in which adult survival is density dependent. Our findings suggest that high offspring need is likely critical in driving the origin, but not the maintenance, of parental care regardless of whether density dependence acts on egg or adult survival. In general, parental care is more likely to result in greater fitness benefits when baseline adult mortality is low if 1 egg survival is density dependent or 2 adult mortality is density dependent and mutant density is relatively high. When density dependence acts on egg mortality, low rates of egg maturation and high egg densities are less likely to lead to strong fitness benefits of care. However, when density dependence acts on adult mortality, high levels of egg maturation and increasing adult densities are less likely to maintain care. Juvenile survival has relatively little, if any, effect on the origin and maintenance of egg-only care. More generally, our results suggest that the evolution of parental care will be influenced by an organism's entire life history characteristics, the stage at which density dependence acts, and whether care is originating or being maintained.
Population-Level Density Dependence Influences the Origin and Maintenance of Parental Care.
Reyes, Elijah; Thrasher, Patsy; Bonsall, Michael B; Klug, Hope
2016-01-01
Parental care is a defining feature of animal breeding systems. We now know that both basic life-history characteristics and ecological factors influence the evolution of care. However, relatively little is known about how these factors interact to influence the origin and maintenance of care. Here, we expand upon previous work and explore the relationship between basic life-history characteristics (stage-specific rates of mortality and maturation) and the fitness benefits associated with the origin and the maintenance of parental care for two broad ecological scenarios: the scenario in which egg survival is density dependent and the case in which adult survival is density dependent. Our findings suggest that high offspring need is likely critical in driving the origin, but not the maintenance, of parental care regardless of whether density dependence acts on egg or adult survival. In general, parental care is more likely to result in greater fitness benefits when baseline adult mortality is low if 1) egg survival is density dependent or 2) adult mortality is density dependent and mutant density is relatively high. When density dependence acts on egg mortality, low rates of egg maturation and high egg densities are less likely to lead to strong fitness benefits of care. However, when density dependence acts on adult mortality, high levels of egg maturation and increasing adult densities are less likely to maintain care. Juvenile survival has relatively little, if any, effect on the origin and maintenance of egg-only care. More generally, our results suggest that the evolution of parental care will be influenced by an organism's entire life history characteristics, the stage at which density dependence acts, and whether care is originating or being maintained.
International Nuclear Information System (INIS)
Allen, M.A.; Azuma, O.; Callin, R.S.
1989-03-01
Experimental work is underway by a SLAC-LLNL-LBL collaboration to investigate the feasibility of using relativistic klystrons as a power source for future high gradient accelerators. Two different relativistic klystron configurations have been built and tested to date: a high grain multicavity klystron at 11.4 GHz and a low gain two cavity subharmonic buncher driven at 5.7 GHz. In both configurations power is extracted at 11.4 GHz. In order to understand the basic physics issues involved in extracting RF from a high power beam, we have used both a single resonant cavity and a multi-cell traveling wave structure for energy extraction. We have learned how to overcome our previously reported problem of high power RF pulse shortening, and have achieved peak RF power levels of 170 MW with the RF pulse of the same duration as the beam current pulse. 6 refs., 3 figs., 3 tabs
Hakim, Rémi
1994-01-01
Il existe à l'heure actuelle un certain nombre de théories relativistes de la gravitation compatibles avec l'expérience et l'observation. Toutefois, la relativité générale d'Einstein fut historiquement la première à fournir des résultats théoriques corrects en accord précis avec les faits.
International Nuclear Information System (INIS)
Marks, R.
1985-09-01
Theoretical analysis is presented of a relativisic klystron; i.e. a high-relativistic bunched electron beam which is sent through a succession of tuned cavities and has its energy replenished by periodic induction accelerator units. Parameters are given for a full-size device and for an experimental device using the FEL at the ETA; namely the ELF Facility. 6 refs., 2 figs
Martinez, Jeannette C; Caprio, Michael A; Friedenberg, Nicholas A
2018-02-09
It has long been recognized that pest population dynamics can affect the durability of a pesticide, but dose remains the primary component of insect resistance management (IRM). For transgenic pesticidal traits such as Bt (Bacillus thuringiensis Berliner (Bacillales: Bacillaceae)), dose (measured as the mortality of susceptibles caused by a toxin) is a relatively fixed characteristic and often falls below the standard definition of high dose. Hence, it is important to understand how pest population dynamics modify durability and what targets they present for IRM. We used a deterministic model of a generic arthropod pest to examine how timing and strength of density dependence interacted with population growth rate and Bt mortality to affect time to resistance. As in previous studies, durability typically reached a minimum at intermediate doses. However, high population growth rates could eliminate benefits of high dose. The timing of density dependence had a more subtle effect. If density dependence operated simultaneously with Bt mortality, durability was insensitive to its strengths. However, if density dependence was driven by postselection densities, decreasing its strength could increase durability. The strength of density dependence could affect durability of both single traits and pyramids, but its influence depended on the timing of density dependence and size of the refuge. Our findings suggest the utility of a broader definition of high dose, one that incorporates population-dynamic context. That maximum growth rates and timing and strength of interactions causing density dependent mortality can all affect durability, also highlights the need for ecologically integrated approaches to IRM research. © The Author(s) 2017. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.
Ion-acoustic envelope modes in a degenerate relativistic electron-ion plasma
Energy Technology Data Exchange (ETDEWEB)
McKerr, M.; Kourakis, I. [Centre for Plasma Physics, School of Mathematics and Physics, Queen' s University Belfast, BT7 1NN Belfast, Northern Ireland (United Kingdom); Haas, F. [Instituto de Física, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves 9500, Porto Alegre, RS (Brazil)
2016-05-15
A self-consistent relativistic two-fluid model is proposed for one-dimensional electron-ion plasma dynamics. A multiple scales perturbation technique is employed, leading to an evolution equation for the wave envelope, in the form of a nonlinear Schrödinger type equation (NLSE). The inclusion of relativistic effects is shown to introduce density-dependent factors, not present in the non-relativistic case—in the conditions for modulational instability. The role of relativistic effects on the linear dispersion laws and on envelope soliton solutions of the NLSE is discussed.
Effective size of density-dependent two-sex populations: the effect of mating systems.
Myhre, A M; Engen, S; SAEther, B-E
2017-08-01
Density dependence in vital rates is a key feature affecting temporal fluctuations of natural populations. This has important implications for the rate of random genetic drift. Mating systems also greatly affect effective population sizes, but knowledge of how mating system and density regulation interact to affect random genetic drift is poor. Using theoretical models and simulations, we compare N e in short-lived, density-dependent animal populations with different mating systems. We study the impact of a fluctuating, density-dependent sex ratio and consider both a stable and a fluctuating environment. We find a negative relationship between annual N e /N and adult population size N due to density dependence, suggesting that loss of genetic variation is reduced at small densities. The magnitude of this decrease was affected by mating system and life history. A male-biased, density-dependent sex ratio reduces the rate of genetic drift compared to an equal, density-independent sex ratio, but a stochastic change towards male bias reduces the N e /N ratio. Environmental stochasticity amplifies temporal fluctuations in population size and is thus vital to consider in estimation of effective population sizes over longer time periods. Our results on the reduced loss of genetic variation at small densities, particularly in polygamous populations, indicate that density regulation may facilitate adaptive evolution at small population sizes. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.
Directory of Open Access Journals (Sweden)
Rachael K Walsh
Full Text Available Aedes albopictus, a species known to transmit dengue and chikungunya viruses, is primarily a container-inhabiting mosquito. The potential for pathogen transmission by Ae. albopictus has increased our need to understand its ecology and population dynamics. Two parameters that we know little about are the impact of direct density-dependence and delayed density-dependence in the larval stage. The present study uses a manipulative experimental design, under field conditions, to understand the impact of delayed density dependence in a natural population of Ae. albopictus in Raleigh, North Carolina. Twenty liter buckets, divided in half prior to experimentation, placed in the field accumulated rainwater and detritus, providing oviposition and larval production sites for natural populations of Ae. albopictus. Two treatments, a larvae present and larvae absent treatment, were produced in each bucket. After five weeks all larvae were removed from both treatments and the buckets were covered with fine mesh cloth. Equal numbers of first instars were added to both treatments in every bucket. Pupae were collected daily and adults were frozen as they emerged. We found a significant impact of delayed density-dependence on larval survival, development time and adult body size in containers with high larval densities. Our results indicate that delayed density-dependence will have negative impacts on the mosquito population when larval densities are high enough to deplete accessible nutrients faster than the rate of natural food accumulation.
Williams, Jennifer L; Levine, Jonathan M
2018-04-01
Populations of range expanding species encounter patches of both favorable and unfavorable habitat as they spread across landscapes. Theory shows that increasing patchiness slows the spread of populations modeled with continuously varying population density when dispersal is not influence by the environment or individual behavior. However, as is found in uniformly favorable landscapes, spread remains driven by fecundity and dispersal from low density individuals at the invasion front. In contrast, when modeled populations are composed of discrete individuals, patchiness causes populations to build up to high density before dispersing past unsuitable habitat, introducing an important influence of density dependence on spread velocity. To test the hypothesized interaction between habitat patchiness and density dependence, we simultaneously manipulated these factors in a greenhouse system of annual plants spreading through replicated experimental landscapes. We found that increasing the size of gaps and amplifying the strength of density dependence both slowed spread velocity, but contrary to predictions, the effect of amplified density dependence was similar across all landscape types. Our results demonstrate that the discrete nature of individuals in spreading populations has a strong influence on how both landscape patchiness and density dependence influence spread through demographic and dispersal stochasticity. Both finiteness and landscape structure should be critical components to theoretical predictions of future spread for range expanding native species or invasive species colonizing new habitat. © 2018 by the Ecological Society of America.
Density dependence in a recovering osprey population: demographic and behavioural processes.
Bretagnolle, V; Mougeot, F; Thibault, J-C
2008-09-01
1. Understanding how density-dependent and independent processes influence demographic parameters, and hence regulate population size, is fundamental within population ecology. We investigated density dependence in growth rate and fecundity in a recovering population of a semicolonial raptor, the osprey Pandion haliaetus [Linnaeus, 1758], using 31 years of count and demographic data in Corsica. 2. The study population increased from three pairs in 1974 to an average of 22 pairs in the late 1990s, with two distinct phases during the recovery (increase followed by stability) and contrasted trends in breeding parameters in each phase. 3. We show density dependence in population growth rate in the second phase, indicating that the stabilized population was regulated. We also show density dependence in productivity (fledging success between years and hatching success within years). 4. Using long-term data on behavioural interactions at nest sites, and on diet and fish provisioning rate, we evaluated two possible mechanisms of density dependence in productivity, food depletion and behavioural interference. 5. As density increased, both provisioning rate and the size of prey increased, contrary to predictions of a food-depletion mechanism. In the time series, a reduction in fledging success coincided with an increase in the number of non-breeders. Hatching success decreased with increasing local density and frequency of interactions with conspecifics, suggesting that behavioural interference was influencing hatching success. 6. Our study shows that, taking into account the role of non-breeders, in particular in species or populations where there are many floaters and where competition for nest sites is intense, can improve our understanding of density-dependent processes and help conservation actions.
Color-flavor locked strange quark matter in a mass density-dependent model
International Nuclear Information System (INIS)
Chen Yuede; Wen Xinjian
2007-01-01
Properties of color-flavor locked (CFL) strange quark matter have been studied in a mass-density-dependent model, and compared with the results in the conventional bag model. In both models, the CFL phase is more stable than the normal nuclear matter for reasonable parameters. However, the lower density behavior of the sound velocity in this model is completely opposite to that in the bag model, which makes the maximum mass of CFL quark stars in the mass-density-dependent model larger than that in the bag model. (authors)
DEFF Research Database (Denmark)
Leirs, Herwig; Steneth, Nils Chr.; Nichols, James D.
1997-01-01
, but clear examples of both processes acting in the same population are rare(7,8). Key-factor analysis (regression of population changes on possible causal factors) and time-series analysis are often used to investigate the presence of density dependence, but such approaches may be biased and provide...... no information on actual demographic rates(9,10). Here we report on both density-dependent and density-independent effects in a murid rodent pest species, the multimammute rat Mastomys natalensis (Smith, 1834), using statistical capture-recapture models, Both effects occur simultaneously, but we also demonstrate...
Density-dependent electron scattering in photoexcited GaAs in strongly diffusive regime
DEFF Research Database (Denmark)
Mics, Zoltán; D’Angio, Andrea; Jensen, Søren A.
2013-01-01
In a series of systematic optical pump–terahertz probe experiments, we study the density-dependent electron scattering rate in photoexcited GaAs in the regime of strong carrier diffusion. The terahertz frequency-resolved transient sheet conductivity spectra are perfectly described by the Drude...... model, directly yielding the electron scattering rates. A diffusion model is applied to determine the spatial extent of the photoexcited electron-hole gas at each moment after photoexcitation, yielding the time-dependent electron density, and hence the density-dependent electron scattering time. We find...
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.
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 ...
Zhang, Bing; Li, Kunyang
2018-02-01
The “Breakthrough Starshot” aims at sending near-speed-of-light cameras to nearby stellar systems in the future. Due to the relativistic effects, a transrelativistic camera naturally serves as a spectrograph, a lens, and a wide-field camera. We demonstrate this through a simulation of the optical-band image of the nearby galaxy M51 in the rest frame of the transrelativistic camera. We suggest that observing celestial objects using a transrelativistic camera may allow one to study the astronomical objects in a special way, and to perform unique tests on the principles of special relativity. We outline several examples that suggest transrelativistic cameras may make important contributions to astrophysics and suggest that the Breakthrough Starshot cameras may be launched in any direction to serve as a unique astronomical observatory.
Relativistic magnetohydrodynamics
Energy Technology Data Exchange (ETDEWEB)
Hernandez, Juan; Kovtun, Pavel [Department of Physics and Astronomy, University of Victoria,Victoria, BC, V8P 5C2 (Canada)
2017-05-02
We present the equations of relativistic hydrodynamics coupled to dynamical electromagnetic fields, including the effects of polarization, electric fields, and the derivative expansion. We enumerate the transport coefficients at leading order in derivatives, including electrical conductivities, viscosities, and thermodynamic coefficients. We find the constraints on transport coefficients due to the positivity of entropy production, and derive the corresponding Kubo formulas. For the neutral state in a magnetic field, small fluctuations include Alfvén waves, magnetosonic waves, and the dissipative modes. For the state with a non-zero dynamical charge density in a magnetic field, plasma oscillations gap out all propagating modes, except for Alfvén-like waves with a quadratic dispersion relation. We relate the transport coefficients in the “conventional” magnetohydrodynamics (formulated using Maxwell’s equations in matter) to those in the “dual” version of magnetohydrodynamics (formulated using the conserved magnetic flux).
Permanence for a Delayed Nonautonomous SIR Epidemic Model with Density-Dependent Birth Rate
Directory of Open Access Journals (Sweden)
Li Yingke
2011-01-01
Full Text Available Based on some well-known SIR models, a revised nonautonomous SIR epidemic model with distributed delay and density-dependent birth rate was considered. Applying some classical analysis techniques for ordinary differential equations and the method proposed by Wang (2002, the threshold value for the permanence and extinction of the model was obtained.
Tables of density dependent effective interactions between 122 and 800 MeV
International Nuclear Information System (INIS)
Dortmans, P.J.; Amos, K.
1996-01-01
Coordinate space density dependent effective nucleon-nucleon interaction based upon half-off-shell t and g-matrices are presented. These interactions are based upon the Paris interactions and are presented over a range of energies. 5 refs., 8 tabs
Directory of Open Access Journals (Sweden)
Wentao Wang
2012-01-01
Full Text Available This paper presents a new generalized Nicholson’s blowflies system with patch structure and nonlinear density-dependent mortality terms. Under appropriate conditions, we establish some criteria to guarantee the exponential extinction of this system. Moreover, we give two examples and numerical simulations to demonstrate our main results.
DEFF Research Database (Denmark)
Zubillaga, Maria; Skewes, Oscar; Soto, Nicolás
2014-01-01
Understanding the mechanisms that drive population dynamics is fundamental for management of wild populations. The guanaco (Lama guanicoe) is one of two wild camelid species in South America. We evaluated the effects of density dependence and weather variables on population regulation based...
Explaining density-dependent regulation in earthworm populations using life-history analysis
Kammenga, J.E.; Spurgeon, D.J.; Svendsen, C.; Weeks, J.M.
2003-01-01
At present there is little knowledge about how density regulates population growth rate and to what extent this is determined by life-history patterns. We compared density dependent population consequences in the Nicholsonian sense based oil experimental observations and life-history modeling for
Detection of density dependence requires density manipulations and calculation of lambda.
Fowler, N L; Overath, R Deborah; Pease, Craig M
2006-03-01
To investigate density-dependent population regulation in the perennial bunchgrass Bouteloua rigidiseta, we experimentally manipulated density by removing adults or adding seeds to replicate quadrats in a natural population for three annual intervals. We monitored the adjacent control quadrats for 14 annual intervals. We constructed a population projection matrix for each quadrat in each interval, calculated lambda, and did a life table response experiment (LTRE) analysis. We tested the effects of density upon lambda by comparing experimental and control quadrats, and by an analysis of the 15-year observational data set. As measured by effects on lambda and on N(t+1/Nt in the experimental treatments, negative density dependence was strong: the population was being effectively regulated. The relative contributions of different matrix elements to treatment effect on lambda differed among years and treatments; overall the pattern was one of small contributions by many different life cycle stages. In contrast, density dependence could not be detected using only the observational (control quadrats) data, even though this data set covered a much longer time span. Nor did experimental effects on separate matrix elements reach statistical significance. These results suggest that ecologists may fail to detect density dependence when it is present if they have only descriptive, not experimental, data, do not have data for the entire life cycle, or analyze life cycle components separately.
Dynamical Analysis of Density-dependent Selection in a Discrete one-island Migration Model
James H. Roberds; James F. Selgrade
2000-01-01
A system of non-linear difference equations is used to model the effects of density-dependent selection and migration in a population characterized by two alleles at a single gene locus. Results for the existence and stability of polymorphic equilibria are established. Properties for a genetically important class of equilibria associated with complete dominance in...
The ideal free distribution as an evolutionarily stable state in density-dependent population games
Czech Academy of Sciences Publication Activity Database
Cressman, R.; Křivan, Vlastimil
2010-01-01
Roč. 119, č. 8 (2010), s. 1231-1242 ISSN 0030-1299 R&D Projects: GA AV ČR IAA100070601 Institutional research plan: CEZ:AV0Z50070508 Keywords : density-dependent population games Subject RIV: EH - Ecology, Behaviour Impact factor: 3.393, year: 2010
Probing the density dependence of the symmetry potential in intermediate-energy heavy ion collisions
International Nuclear Information System (INIS)
Li Qingfeng; Li Zhuxia; Soff, Sven; Gupta, Raj K; Bleicher, Marcus; Stoecker, Horst
2005-01-01
Based on the ultrarelativistic quantum molecular dynamics model, the effects of the density-dependent symmetry potential for baryons and of the Coulomb potential for produced mesons are investigated for neutron-rich heavy ion collisions at intermediate energies. The calculated results of the Δ - /Δ ++ and π - /π + production ratios show a clear beam-energy dependence on the density-dependent symmetry potential, which is stronger for the π - /π + ratio close to the pion production threshold. The Coulomb potential of the mesons changes the transverse momentum distribution of the π - /π + ratio significantly, though it alters only slightly the π - and π + total yields. The π - yields, especially at midrapidity or at low transverse momenta and the π - /π + ratios at low transverse momenta are shown to be sensitive probes of the density-dependent symmetry potential in dense nuclear matter. The effect of the density-dependent symmetry potential on the production of both K 0 and K + mesons is also investigated
Zimmermann, Fabian; Ricard, Daniel; Heino, Mikko
2018-05-01
Population regulation is a central concept in ecology, yet in many cases its presence and the underlying mechanisms are difficult to demonstrate. The current paradigm maintains that marine fish populations are predominantly regulated by density-dependent recruitment. While it is known that density-dependent somatic growth can be present too, its general importance remains unknown and most practical applications neglect it. This study aimed to close this gap by for the first time quantifying and comparing density dependence in growth and recruitment over a large set of fish populations. We fitted density-dependent models to time-series data on population size, recruitment and age-specific weight from commercially exploited fish populations in the Northeast Atlantic Ocean and the Baltic Sea. Data were standardized to enable a direct comparison within and among populations, and estimated parameters were used to quantify the impact of density regulation on population biomass. Statistically significant density dependence in recruitment was detected in a large proportion of populations (70%), whereas for density dependence in somatic growth the prevalence of density dependence depended heavily on the method (26% and 69%). Despite age-dependent variability, the density dependence in recruitment was consistently stronger among age groups and between alternative approaches that use weight-at-age or weight increments to assess growth. Estimates of density-dependent reduction in biomass underlined these results: 97% of populations with statistically significant parameters for growth and recruitment showed a larger impact of density-dependent recruitment on population biomass. The results reaffirm the importance of density-dependent recruitment in marine fishes, yet they also show that density dependence in somatic growth is not uncommon. Furthermore, the results are important from an applied perspective because density dependence in somatic growth affects productivity and
Energy Technology Data Exchange (ETDEWEB)
Banik, Sarmistha [BITS Pilani, Hyderabad Campus, Hyderabad-500078 (India); Hempel, Matthias [Departement Physik, Universität Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland); Bandyopadhyay, Debades [Astroparticle Physics and Cosmology Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata-700064 (India)
2014-10-01
We develop new hyperon equation of state (EoS) tables for core-collapse supernova simulations and neutron stars. These EoS tables are based on a density-dependent relativistic hadron field theory where baryon-baryon interaction is mediated by mesons, using the parameter set DD2 for nucleons. Furthermore, light and heavy nuclei along with interacting nucleons are treated in the nuclear statistical equilibrium model of Hempel and Schaffner-Bielich which includes excluded volume effects. Of all possible hyperons, we consider only the contribution of Λs. We have developed two variants of hyperonic EoS tables: in the npΛφ case the repulsive hyperon-hyperon interaction mediated by the strange φ meson is taken into account, and in the npΛ case it is not. The EoS tables for the two cases encompass a wide range of densities (10{sup –12} to ∼1 fm{sup –3}), temperatures (0.1 to 158.48 MeV), and proton fractions (0.01 to 0.60). The effects of Λ hyperons on thermodynamic quantities such as free energy per baryon, pressure, or entropy per baryon are investigated and found to be significant at higher densities. The cold, β-equilibrated EoS (with the crust included self-consistently) results in a 2.1 M {sub ☉} maximum mass neutron star for the npΛφ case, whereas that for the npΛ case is 1.95 M {sub ☉}. The npΛφ EoS represents the first supernova EoS table involving hyperons that is directly compatible with the recently measured 2 M {sub ☉} neutron stars.
Cubaynes, Sarah; MacNulty, Daniel R; Stahler, Daniel R; Quimby, Kira A; Smith, Douglas W; Coulson, Tim
2014-11-01
Understanding the population dynamics of top-predators is essential to assess their impact on ecosystems and to guide their management. Key to this understanding is identifying the mechanisms regulating vital rates. Determining the influence of density on survival is necessary to understand the extent to which human-caused mortality is compensatory or additive. In wolves (Canis lupus), empirical evidence for density-dependent survival is lacking. Dispersal is considered the principal way in which wolves adjust their numbers to prey supply or compensate for human exploitation. However, studies to date have primarily focused on exploited wolf populations, in which density-dependent mechanisms are likely weak due to artificially low wolf densities. Using 13 years of data on 280 collared wolves in Yellowstone National Park, we assessed the effect of wolf density, prey abundance and population structure, as well as winter severity, on age-specific survival in two areas (prey-rich vs. prey-poor) of the national park. We further analysed cause-specific mortality and explored the factors driving intraspecific aggression in the prey-rich northern area of the park. Overall, survival rates decreased during the study. In northern Yellowstone, density dependence regulated adult survival through an increase in intraspecific aggression, independent of prey availability. In the interior of the park, adult survival was less variable and density-independent, despite reduced prey availability. There was no effect of prey population structure in northern Yellowstone, or of winter severity in either area. Survival was similar among yearlings and adults, but lower for adults older than 6 years. Our results indicate that density-dependent intraspecific aggression is a major driver of adult wolf survival in northern Yellowstone, suggesting intrinsic density-dependent mechanisms have the potential to regulate wolf populations at high ungulate densities. When low prey availability or high
DEFF Research Database (Denmark)
Koons, David; Colchero, Fernando; Hersey, Kent
2015-01-01
Understanding the relative effects of climate, harvest, and density dependence on population dynamics is critical for guiding sound population management, especially for ungulates in arid and semi-arid environments experiencing climate change. To address these issues for bison in southern Utah, we...... than precipitation and other temperature-related variables (model weight > 3 times more than that for other climate variables). Although we hypothesized that harvest is the primary driving force of bison population dynamics in southern Utah, our elasticity analysis indicated that changes in early...... spring temperature could have a greater ‘relative effect’ on equilibrium abundance than either harvest or the strength of density dependence. Our findings highlight the utility of incorporating elasticity analyses into state-space population models, and the need to include climatic processes in wildlife...
International Nuclear Information System (INIS)
Sweilam, H N; Khader, M M; Al-Bar, F R
2008-01-01
In this paper, the variational iteration method (VIM) and the Adomian decomposition method (ADM) are presented for the numerical simulation of the population dynamics model with density-dependent migrations and the Allee effects. The convergence of ADM is proved for the model problem. The results obtained by these methods are compared to the exact solution. It is found that these methods are always converges to the right solutions with high accuracy. Furthermore, VIM needs relative less computational work than ADM
Cell-density-dependent lysis and sporulation of Myxococcus xanthus in agarose microbeads.
Rosenbluh, A; Nir, R; Sahar, E; Rosenberg, E
1989-01-01
Vegetative cells of Myxococcus xanthus were immobilized in 25-microns-diameter agarose microbeads and incubated in either growth medium or sporulation buffer. In growth medium, the cells multiplied, glided to the periphery, and then filled the beads. In sporulation buffer, up to 90% of the cells lysed and ca. 50% of the surviving cells formed resistant spores. A strong correlation between sporulation and cell lysis was observed; both phenomena were cell density dependent. Sporulation proficie...
The importance of spatial models for estimating the strength of density dependence
DEFF Research Database (Denmark)
Thorson, James T.; Skaug, Hans J.; Kristensen, Kasper
2014-01-01
the California Coast. In this case, the nonspatial model estimates implausible oscillatory dynamics on an annual time scale, while the spatial model estimates strong autocorrelation and is supported by model selection tools. We conclude by discussing the importance of improved data archiving techniques, so...... that spatial models can be used to re-examine classic questions regarding the presence and strength of density dependence in wild populations Read More: http://www.esajournals.org/doi/abs/10.1890/14-0739.1...
Changes in seasonal climate outpace compensatory density-dependence in eastern brook trout
Bassar, Ronald D.; Letcher, Benjamin H.; Nislow, Keith H.; Whiteley, Andrew R.
2016-01-01
Understanding how multiple extrinsic (density-independent) factors and intrinsic (density-dependent) mechanisms influence population dynamics has become increasingly urgent in the face of rapidly changing climates. It is particularly unclear how multiple extrinsic factors with contrasting effects among seasons are related to declines in population numbers and changes in mean body size and whether there is a strong role for density-dependence. The primary goal of this study was to identify the roles of seasonal variation in climate driven environmental direct effects (mean stream flow and temperature) versus density-dependence on population size and mean body size in eastern brook trout (Salvelinus fontinalis). We use data from a 10-year capture-mark-recapture study of eastern brook trout in four streams in Western Massachusetts, USA to parameterize a discrete-time population projection model. The model integrates matrix modeling techniques used to characterize discrete population structures (age, habitat type and season) with integral projection models (IPMs) that characterize demographic rates as continuous functions of organismal traits (in this case body size). Using both stochastic and deterministic analyses we show that decreases in population size are due to changes in stream flow and temperature and that these changes are larger than what can be compensated for through density-dependent responses. We also show that the declines are due mostly to increasing mean stream temperatures decreasing the survival of the youngest age class. In contrast, increases in mean body size over the same period are the result of indirect changes in density with a lesser direct role of climate-driven environmental change.
A Holling Type II Pest and Natural Enemy Model with Density Dependent IPM Strategy
Directory of Open Access Journals (Sweden)
Xia Wang
2017-01-01
Full Text Available Resource limitations and density dependent releasing of natural enemies during the pest control and integrated pest management will undoubtedly result in nonlinear impulsive control. In order to investigate the effects of those nonlinear control strategies on the successful pest control, we have proposed a pest-natural enemy system concerning integrated pest management with density dependent instant killing rate and releasing rate. In particular, the releasing rate depicts how the number of natural enemy populations released was guided by their current density at the fixed moment. The threshold condition which ensures the existence and global stability of pest-free periodic solution has been discussed first, and the effects of key parameters on the threshold condition reveal that reducing the pulse period does not always benefit pest control; that is, frequent releasing of natural enemies may not be beneficial to the eradication of pests when the density dependent releasing method has been implemented. Moreover, the forward and backward bifurcations could occur once the pest-free periodic solution becomes unstable, and the system could exist with very complex dynamics. All those results confirm that the control actions should be carefully designed once the nonlinear impulsive control measures have been taken for pest management.
A consumer-resource approach to the density-dependent population dynamics of mutualism.
Holland, J Nathaniel; DeAngelis, Donald L
2010-05-01
Like predation and competition, mutualism is now recognized as a consumer-resource (C-R) interaction, including, in particular, bi-directional (e.g., coral, plant-mycorrhizae) and uni-directional (e.g., ant-plant defense, plant-pollinator) C-R mutualisms. Here, we develop general theory for the density-dependent population dynamics of mutualism based on the C-R mechanism of interspecific interaction. To test the influence of C-R interactions on the dynamics and stability of bi- and uni-directional C-R mutualisms, we developed simple models that link consumer functional response of one mutualistic species with the resources supplied by another. Phase-plane analyses show that the ecological dynamics of C-R mutualisms are stable in general. Most transient behavior leads to an equilibrium of mutualistic coexistence, at which both species densities are greater than in the absence of interactions. However, due to the basic nature of C-R interactions, certain density-dependent conditions can lead to C-R dynamics characteristic of predator-prey interactions, in which one species overexploits and causes the other to go extinct. Consistent with empirical phenomena, these results suggest that the C-R interaction can provide a broad mechanism for understanding density-dependent population dynamics of mutualism. By unifying predation, competition, and mutualism under the common ecological framework of consumer-resource theory, we may also gain a better understanding of the universal features of interspecific interactions in general.
Directory of Open Access Journals (Sweden)
Karsten Schönrogge
Full Text Available Revealing the interactions between alien species and native communities is central to understanding the ecological consequences of range expansion. Much has been learned through study of the communities developing around invading herbivorous insects. Much less, however, is known about the significance of such aliens for native vertebrate predators for which invaders may represent a novel food source. We quantified spatial patterns in native bird predation of invading gall-inducing Andricus wasps associated with introduced Turkey oak (Quercus cerris at eight sites across the UK. These gallwasps are available at high density before the emergence of caterpillars that are the principle spring food of native insectivorous birds. Native birds showed positive spatial density dependence in gall attack rates at two sites in southern England, foraging most extensively on trees with highest gall densities. In a subsequent study at one of these sites, positive spatial density dependence persisted through four of five sequential week-long periods of data collection. Both patterns imply that invading galls are a significant resource for at least some native bird populations. Density dependence was strongest in southern UK bird populations that have had longest exposure to the invading gallwasps. We hypothesise that this pattern results from the time taken for native bird populations to learn how to exploit this novel resource.
Hodgson, Emma E; Essington, Timothy E; Halpern, Benjamin S
2017-10-01
Population endangerment typically arises from multiple, potentially interacting anthropogenic stressors. Extensive research has investigated the consequences of multiple stressors on organisms, frequently focusing on individual life stages. Less is known about population-level consequences of exposure to multiple stressors, especially when exposure varies through life. We provide the first theoretical basis for identifying species at risk of magnified effects from multiple stressors across life history. By applying a population modeling framework, we reveal conditions under which population responses from stressors applied to distinct life stages are either magnified (synergistic) or mitigated. We find that magnification or mitigation critically depends on the shape of density dependence, but not the life stage in which it occurs. Stressors are always magnified when density dependence is linear or concave, and magnified or mitigated when it is convex. Using Bayesian numerical methods, we estimated the shape of density dependence for eight species across diverse taxa, finding support for all three shapes. © 2017 by the Ecological Society of America.
A consumer-resource approach to the density-dependent population dynamics of mutualism
Holland, J. Nathaniel; DeAngelis, Donald L.
2010-01-01
Like predation and competition, mutualism is now recognized as a consumer resource (C-R) interaction, including, in particular, bi-directional (e.g., coral, plant- mycorrhizae) and uni-directional (e.g., ant-plant defense, plant-pollinator) C-R mutualisms. Here, we develop general theory for the density-dependent population dynamics of mutualism based on the C-R mechanism of interspecific interaction. To test the influence of C-R interactions on the dynamics and stability of bi- and uni-directional C-R mutualisms, we developed simple models that link consumer functional response of one mutualistic species with the resources supplied by another. Phase-plane analyses show that the ecological dynamics of C-R mutualisms are stable in general. Most transient behavior leads to an equilibrium of mutualistic coexistence, at which both species densities are greater than in the absence of interactions. However, due to the basic nature of C-R interactions, certain density-dependent conditions can lead to C-R dynamics characteristic of predator-prey interactions, in which one species overexploits and causes the other to go extinct. Consistent with empirical phenomena, these results suggest that the C-R interaction can provide a broad mechanism for understanding density-dependent population dynamics of mutualism. By unifying predation, competition, and mutualism under the common ecological framework of consumer-resource theory, we may also gain a better understanding of the universal features of interspecific interactions in general.
The relativistic virial theorem
International Nuclear Information System (INIS)
Lucha, W.; Schoeberl, F.F.
1989-11-01
The relativistic generalization of the quantum-mechanical virial theorem is derived and used to clarify the connection between the nonrelativistic and (semi-)relativistic treatment of bound states. 12 refs. (Authors)
Faith Inman-Narahari; Rebecca Ostertag; Stephen P. Hubbell; Christian P. Giardina; Susan Cordell; Lawren Sack; Andrew MacDougall
2016-01-01
Conspecific density may contribute to patterns of species assembly through negative density dependence (NDD) as predicted by the Janzen-Connell hypothesis, or through facilitation (positive density dependence; PDD). Conspecific density effects are expected to be more negative in darker and wetter environments due to higher pathogen abundance and...
Asymmetric nuclear matter and neutron star properties within the extended Brueckner theory
Energy Technology Data Exchange (ETDEWEB)
Hassaneen, Khaled S.A. [Sohag University, Physics Department, Faculty of Science, Sohag (Egypt); Taif University, Physics Department, Faculty of Science, Taif (Saudi Arabia)
2017-01-15
Microscopically, the equation of state (EOS) and other properties of asymmetric nuclear matter at zero temperature have been investigated extensively by adopting the non-relativistic Brueckner-Hartree-Fock (BHF) and the extended BHF approaches by using the self-consistent Green's function approach or by including a phenomenological three-body force. Once three-body forces are introduced, the phenomenological saturation point is reproduced and the theory is applied to the study of neutron star properties. We can calculate the total mass and radius for neutron stars using various equations of state at high densities in β-equilibrium without hyperons. A comparison with other microscopic predictions based on non-relativistic and density-dependent relativistic mean-field calculations has been done. It is found that relativistic EOS yields however larger mass and radius for neutron star than predictions based on non-relativistic approaches. Also the three-body force plays a crucial role to deduce the theoretical value of the maximum mass of neutron stars in agreement with recent measurements of the neutron star mass. (orig.)
Dispersal, density dependence, and population dynamics of a fungal microbe on leaf surfaces.
Woody, Scott T; Ives, Anthony R; Nordheim, Erik V; Andrews, John H
2007-06-01
Despite the ubiquity and importance of microbes in nature, little is known about their natural population dynamics, especially for those that occupy terrestrial habitats. Here we investigate the dynamics of the yeast-like fungus Aureobasidium pullulans (Ap) on apple leaves in an orchard. We asked three questions. (1) Is variation in fungal population density among leaves caused by variation in leaf carrying capacities and strong density-dependent population growth that maintains densities near carrying capacity? (2) Do resident populations have competitive advantages over immigrant cells? (3) Do Ap dynamics differ at different times during the growing season? To address these questions, we performed two experiments at different times in the growing season. Both experiments used a 2 x 2 factorial design: treatment 1 removed fungal cells from leaves to reveal density-dependent population growth, and treatment 2 inoculated leaves with an Ap strain engineered to express green fluorescent protein (GFP), which made it possible to track the fate of immigrant cells. The experiments showed that natural populations of Ap vary greatly in density due to sustained differences in carrying capacities among leaves. The maintenance of populations close to carrying capacities indicates strong density-dependent processes. Furthermore, resident populations are strongly competitive against immigrants, while immigrants have little impact on residents. Finally, statistical models showed high population growth rates of resident cells in one experiment but not in the other, suggesting that Ap experiences relatively "good" and "bad" periods for population growth. This picture of Ap dynamics conforms to commonly held, but rarely demonstrated, expectations of microbe dynamics in nature. It also highlights the importance of local processes, as opposed to immigration, in determining the abundance and dynamics of microbes on surfaces in terrestrial systems.
Hosseini, Kamyar; Mayeli, Peyman; Bekir, Ahmet; Guner, Ozkan
2018-01-01
In this article, a special type of fractional differential equations (FDEs) named the density-dependent conformable fractional diffusion-reaction (DDCFDR) equation is studied. Aforementioned equation has a significant role in the modelling of some phenomena arising in the applied science. The well-organized methods, including the \\exp (-φ (\\varepsilon )) -expansion and modified Kudryashov methods are exerted to generate the exact solutions of this equation such that some of the solutions are new and have been reported for the first time. Results illustrate that both methods have a great performance in handling the DDCFDR equation.
International Nuclear Information System (INIS)
Singh, M.P.; Tewari, B.S.; Ajay
2006-01-01
In the present work, we have studied the effect of temperature and carrier density on anisotropy in supercurrent density in bilayer cuprate superconductors. Here, we have considered a tight binding bilayered Hubbard Hamiltonian containing intra and interlayer attractive interactions. The situation considered here is similar to a SIS junction. We have got the expressions for the superconducting order parameters, carrier density and anisotropy in superconducting density (I ab /I c ) for such SIS junction. The numerical analysis show that the anisotropy in the supercurrent density depends on temperature and carrier density in layered high T c cuprates. (author)
Temperature- and density-dependent x-ray scattering in a low-Z plasma
International Nuclear Information System (INIS)
Brown, R.T.
1976-06-01
A computer program is described which calculates temperature- and density-dependent differential and total coherent and incoherent x-ray scattering cross sections for a low-Z scattering medium. Temperature and density are arbitrary within the limitations of the validity of local thermodynamic equilbrium, since ionic populations are calculated under this assumption. Scattering cross sections are calculated in the form factor approximation. The scattering medium may consist of any mixure of elements with Z less than or equal to 8, with this limitation imposed by the availability of atomic data
Detection of density-dependent effects on caribou numbers from a series of census data
Directory of Open Access Journals (Sweden)
Francois Messier
1991-10-01
Full Text Available The main objective of this paper is to review and discuss the applicability of statistical procedures for the detection of density dependence based on a series of annual or multi-annual censuses. Regression models for which the statistic value under the null hypothesis of density independence is set a priori (slope = 0 or 1, generate spurious indications of density dependence. These tests are inappropriate because low sample sizes, high variance, and sampling error consistently bias the slope when applied to a finite number of population estimates. Two distribution-free tests are reviewed for which the rejection region for the hypothesis of density independence is derived intrinsically from the data through a computer-assisted permutation process. The "randomization test" gives the best results as the presence of a pronounced trend in the sequence of population estimates does not affect test results. The other non-parametric test, the "permutation test", gives reliable results only if the population fluctuates around a long-term equilibrium density. Both procedures are applied to three sets of data (Pukaskwa herd, Avalon herd, and a hypothetical example that represent quite divergent population trajectories over time.
Colony Development and Density-Dependent Processes in Breeding Grey Herons
Directory of Open Access Journals (Sweden)
Takeshi Shirai
2013-01-01
Full Text Available The density-dependent processes that limit the colony size of colonially breeding birds such as herons and egrets remain unclear, because it is difficult to monitor colonies from the first year of their establishment, and the most previous studies have considered mixed-species colonies. In the present study, single-species colonies of the Grey Heron (Ardea cinerea were observed from the first year of their establishment for 16 years in suburban Tokyo. Colony size increased after establishment, illustrating a saturation curve. The breeding duration (days from nest building to fledging by a pair increased, but the number of fledglings per nest decreased, with colony size. The reproductive season in each year began earlier, and there was greater variation in the timing of individual breeding when the colony size was larger. The prolonged duration until nestling feeding by early breeders of the colony suggests that herons at the beginning of the new breeding season exist in an unsteady state with one another, likely owing to interactions with immigrant individuals. Such density-dependent interference may affect reproductive success and limit the colony size of Grey Herons.
Density dependence of SOL power width in ASDEX upgrade L-Mode
Directory of Open Access Journals (Sweden)
B. Sieglin
2017-08-01
A recent study [4] with an open divertor configuration found an asymmetry of the power fall-off length between inner and outer target with a smaller power fall-off length λq,i on the inner divertor target. Measurements with a closed divertor configuration find a similar asymmetry for low recycling divertor conditions. It is found, in the experiment, that the in/out asymmetry λq,i/λq,o is strongly increasing with increasing density. Most notably the heat flux density at the inner divertor target is reducing with increasing λq,i whilst the total power onto each divertor target stays constant. It is found that λq,o exhibits no significant density dependence for hydrogen and deuterium but increases with about the square root of the electron density for helium. The difference between H,D and He could be due to the different recycling behaviour in the divertor. These findings may help current modelling attempts to parametrize the density dependence of the widening of the power channel and thus allow for detailed comparison to both divertor effects like recycling or increased upstream SOL cross field transport.
Density-dependent electron transport and precise modeling of GaN high electron mobility transistors
Energy Technology Data Exchange (ETDEWEB)
Bajaj, Sanyam, E-mail: bajaj.10@osu.edu; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Reza, Shahed; Chumbes, Eduardo M. [Raytheon Integrated Defense Systems, Andover, Massachusetts 01810 (United States); Khurgin, Jacob [Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rajan, Siddharth [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Department of Material Science and Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)
2015-10-12
We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.
Density-dependent electron transport and precise modeling of GaN high electron mobility transistors
International Nuclear Information System (INIS)
Bajaj, Sanyam; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang; Reza, Shahed; Chumbes, Eduardo M.; Khurgin, Jacob; Rajan, Siddharth
2015-01-01
We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10 7 cm/s at a low sheet charge density of 7.8 × 10 11 cm −2 . An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs
Ecological change points: The strength of density dependence and the loss of history.
Ponciano, José M; Taper, Mark L; Dennis, Brian
2018-05-01
Change points in the dynamics of animal abundances have extensively been recorded in historical time series records. Little attention has been paid to the theoretical dynamic consequences of such change-points. Here we propose a change-point model of stochastic population dynamics. This investigation embodies a shift of attention from the problem of detecting when a change will occur, to another non-trivial puzzle: using ecological theory to understand and predict the post-breakpoint behavior of the population dynamics. The proposed model and the explicit expressions derived here predict and quantify how density dependence modulates the influence of the pre-breakpoint parameters into the post-breakpoint dynamics. Time series transitioning from one stationary distribution to another contain information about where the process was before the change-point, where is it heading and how long it will take to transition, and here this information is explicitly stated. Importantly, our results provide a direct connection of the strength of density dependence with theoretical properties of dynamic systems, such as the concept of resilience. Finally, we illustrate how to harness such information through maximum likelihood estimation for state-space models, and test the model robustness to widely different forms of compensatory dynamics. The model can be used to estimate important quantities in the theory and practice of population recovery. Copyright © 2018 Elsevier Inc. All rights reserved.
How can we model selectively neutral density dependence in evolutionary games.
Argasinski, Krzysztof; Kozłowski, Jan
2008-03-01
The problem of density dependence appears in all approaches to the modelling of population dynamics. It is pertinent to classic models (i.e., Lotka-Volterra's), and also population genetics and game theoretical models related to the replicator dynamics. There is no density dependence in the classic formulation of replicator dynamics, which means that population size may grow to infinity. Therefore the question arises: How is unlimited population growth suppressed in frequency-dependent models? Two categories of solutions can be found in the literature. In the first, replicator dynamics is independent of background fitness. In the second type of solution, a multiplicative suppression coefficient is used, as in a logistic equation. Both approaches have disadvantages. The first one is incompatible with the methods of life history theory and basic probabilistic intuitions. The logistic type of suppression of per capita growth rate stops trajectories of selection when population size reaches the maximal value (carrying capacity); hence this method does not satisfy selective neutrality. To overcome these difficulties, we must explicitly consider turn-over of individuals dependent on mortality rate. This new approach leads to two interesting predictions. First, the equilibrium value of population size is lower than carrying capacity and depends on the mortality rate. Second, although the phase portrait of selection trajectories is the same as in density-independent replicator dynamics, pace of selection slows down when population size approaches equilibrium, and then remains constant and dependent on the rate of turn-over of individuals.
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.)
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
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
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.)
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
Bruggeman, Jason E.; Swem, Ted; Andersen, David E.; Kennedy, Patricia L.; Nigro, Debora A.
2015-01-01
Intrinsic and extrinsic factors affect vital rates and population-level processes, and understanding these factors is paramount to devising successful management plans for wildlife species. For example, birds time migration in response, in part, to local and broadscale climate fluctuations to initiate breeding upon arrival to nesting territories, and prolonged inclement weather early in the breeding season can inhibit egg-laying and reduce productivity. Also, density-dependent regulation occurs in raptor populations, as territory size is related to resource availability. Arctic Peregrine Falcons (Falco peregrinus tundrius; hereafter Arctic peregrine) have a limited and northern breeding distribution, including the Colville River Special Area (CRSA) in the National Petroleum Reserve–Alaska, USA. We quantified influences of climate, topography, nest productivity, prey habitat, density dependence, and interspecific competition affecting Arctic peregrines in the CRSA by applying the Dail-Madsen model to estimate abundance and vital rates of adults on nesting cliffs from 1981 through 2002. Arctic peregrine abundance increased throughout the 1980s, which spanned the population's recovery from DDT-induced reproductive failure, until exhibiting a stationary trend in the 1990s. Apparent survival rate (i.e., emigration; death) was negatively correlated with the number of adult Arctic peregrines on the cliff the previous year, suggesting effects of density-dependent population regulation. Apparent survival and arrival rates (i.e., immigration; recruitment) were higher during years with earlier snowmelt and milder winters, and apparent survival was positively correlated with nesting season maximum daily temperature. Arrival rate was positively correlated with average Arctic peregrine productivity along a cliff segment from the previous year and initial abundance was positively correlated with cliff height. Higher cliffs with documented higher productivity (presumably
Relativistic Linear Restoring Force
Clark, D.; Franklin, J.; Mann, N.
2012-01-01
We consider two different forms for a relativistic version of a linear restoring force. The pair comes from taking Hooke's law to be the force appearing on the right-hand side of the relativistic expressions: d"p"/d"t" or d"p"/d["tau"]. Either formulation recovers Hooke's law in the non-relativistic limit. In addition to these two forces, we…
The assessment of toxic exposure on wildlife populations involves the integration of organism level effects measured in toxicity tests (e.g., chronic life cycle) and population models. These modeling exercises typically ignore density dependence, primarily because information on ...
Laboratory calibration of density-dependent lines in the extreme ultraviolet spectral region
Lepson, J. K.; Beiersdorfer, P.; Gu, M. F.; Desai, P.; Bitter, M.; Roquemore, L.; Reinke, M. L.
2012-05-01
We have been making spectral measurements in the extreme ultraviolet (EUV) from different laboratory sources in order to investigate the electron density dependence of various astrophysically important emission lines and to test the atomic models underlying the diagnostic line ratios. The measurement are being performed at the Livermore EBIT-I electron beam ion trap, the National Spherical Torus Experiment (NSTX) at Princeton, and the Alcator C-Mod tokamak at the Massachusetts Institute of Technology, which together span an electron density of four orders of magnitude and which allow us to test the various models at high and low density limits. Here we present measurements of Fe XXII and Ar XIV, which include new data from an ultra high resolution (λ/Δλ >4000) spectrometer at the EBIT-I facility. We found good agreement between the measurements and modeling calculations for Fe XXII, but poorer agreement for Ar XIV.
Density-dependent changes in effective area occupied for sea-bottom-associated marine fishes
DEFF Research Database (Denmark)
Thorson, James T.; Rindorf, Anna; Gao, Jin
2016-01-01
among taxa and regions. The average relationship is weak but significant (0.6% increase in area for a 10% increase in abundance), whereas only a small proportion of species–region combinations show a negative relationship (i.e. shrinking area when abundance increases). Approximately one...... for every 10% abundance increase) followed by Pleuronectiformes and Scorpaeniformes, and the Eastern Bering Sea shows a strong relationship between abundance and area occupied relative to other regions. We conclude that the BM explains a small but important portion of spatial dynamics for sea......The spatial distribution of marine fishes can change for many reasons, including density-dependent distributional shifts. Previous studies show mixed support for either the proportional-density model (PDM; no relationship between abundance and area occupied, supported by ideal-free distribution...
Plant diversity increases with the strength of negative density dependence at the global scale
LaManna, Joseph A.; Mangan, Scott A.; Alonso, Alfonso; Bourg, Norman; Brockelman, Warren Y.; Bunyavejchewin, Sarayudh; Chang, Li-Wan; Chiang, Jyh-Min; Chuyong, George B.; Clay, Keith; Condit, Richard; Cordell, Susan; Davies, Stuart J.; Furniss, Tucker J.; Giardina, Christian P.; Gunatilleke, I.A.U. Nimal; Gunatilleke, C.V. Savitri; He, Fangliang; Howe, Robert W.; Hubbell, Stephen P.; Hsieh, Chang-Fu; Inman-Narahari, Faith M.; Janik, David; Johnson, Daniel J.; Kenfack, David; Korte, Lisa; Kral, Kamil; Larson, Andrew J.; Lutz, James A.; McMahon, Sean M.; McShea, William J.; Memiaghe, Herve R.; Nathalang, Anuttara; Novotny, Vojtech; Ong, Perry S.; Orwig, David A.; Ostertag, Rebecca; Parker, Geoffrey G.; Phillips, Richard P.; Sack, Lawren; Sun, I-Fang; Tello, J. Sebastian; Thomas, Duncan W.; Turner, Benjamin L.; Vela Diaz, Dilys M.; Vrska, Tomas; Weiblen, George D.; Wolf, Amy; Yap, Sandra; Myers, Jonathan A.
2017-01-01
Theory predicts that higher biodiversity in the tropics is maintained by specialized interactions among plants and their natural enemies that result in conspecific negative density dependence (CNDD). By using more than 3000 species and nearly 2.4 million trees across 24 forest plots worldwide, we show that global patterns in tree species diversity reflect not only stronger CNDD at tropical versus temperate latitudes but also a latitudinal shift in the relationship between CNDD and species abundance. CNDD was stronger for rare species at tropical versus temperate latitudes, potentially causing the persistence of greater numbers of rare species in the tropics. Our study reveals fundamental differences in the nature of local-scale biotic interactions that contribute to the maintenance of species diversity across temperate and tropical communities.
Non-integrable dynamics of matter-wave solitons in a density-dependent gauge theory
Dingwall, R. J.; Edmonds, M. J.; Helm, J. L.; Malomed, B. A.; Öhberg, P.
2018-04-01
We study interactions between bright matter-wave solitons which acquire chiral transport dynamics due to an optically-induced density-dependent gauge potential. Through numerical simulations, we find that the collision dynamics feature several non-integrable phenomena, from inelastic collisions including population transfer and radiation losses to the formation of short-lived bound states and soliton fission. An effective quasi-particle model for the interaction between the solitons is derived by means of a variational approximation, which demonstrates that the inelastic nature of the collision arises from a coupling of the gauge field to velocities of the solitons. In addition, we derive a set of interaction potentials which show that the influence of the gauge field appears as a short-range potential, that can give rise to both attractive and repulsive interactions.
International Nuclear Information System (INIS)
Mittelstaedt, P.
1983-01-01
on the basis of the well-known quantum logic and quantum probability a formal language of relativistic quantum physics is developed. This language incorporates quantum logical as well as relativistic restrictions. It is shown that relativity imposes serious restrictions on the validity regions of propositions in space-time. By an additional postulate this relativistic quantum logic can be made consistent. The results of this paper are derived exclusively within the formal quantum language; they are, however, in accordance with well-known facts of relativistic quantum physics in Hilbert space. (author)
Georgiou, Katerina; Abramoff, Rose; Harte, John; Riley, William; Torn, Margaret
2017-04-01
Climatic, atmospheric, and land-use changes all have the potential to alter soil microbial activity via abiotic effects on soil or mediated by changes in plant inputs. Recently, many promising microbial models of soil organic carbon (SOC) decomposition have been proposed to advance understanding and prediction of climate and carbon (C) feedbacks. Most of these models, however, exhibit unrealistic oscillatory behavior and SOC insensitivity to long-term changes in C inputs. Here we diagnose the sources of instability in four models that span the range of complexity of these recent microbial models, by sequentially adding complexity to a simple model to include microbial physiology, a mineral sorption isotherm, and enzyme dynamics. We propose a formulation that introduces density-dependence of microbial turnover, which acts to limit population sizes and reduce oscillations. We compare these models to results from 24 long-term C-input field manipulations, including the Detritus Input and Removal Treatment (DIRT) experiments, to show that there are clear metrics that can be used to distinguish and validate the inherent dynamics of each model structure. We find that widely used first-order models and microbial models without density-dependence cannot readily capture the range of long-term responses observed across the DIRT experiments as a direct consequence of their model structures. The proposed formulation improves predictions of long-term C-input changes, and implies greater SOC storage associated with CO2-fertilization-driven increases in C inputs over the coming century compared to common microbial models. Finally, we discuss our findings in the context of improving microbial model behavior for inclusion in Earth System Models.
Self-consistent description of the SHFB equations for 112Sn
Ghafouri, M.; Sadeghi, H.; Torkiha, M.
2018-03-01
The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.
Relativistic quantum mechanics; Mecanique quantique relativiste
Energy Technology Data Exchange (ETDEWEB)
Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.
Towards relativistic quantum geometry
Energy Technology Data Exchange (ETDEWEB)
Ridao, Luis Santiago [Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina)
2015-12-17
We obtain a gauge-invariant relativistic quantum geometry by using a Weylian-like manifold with a geometric scalar field which provides a gauge-invariant relativistic quantum theory in which the algebra of the Weylian-like field depends on observers. An example for a Reissner–Nordström black-hole is studied.
Norbury, John W.
1992-01-01
Nuclear fission reactions induced by the electromagnetic field of relativistic nuclei are studied for energies relevant to present and future relativistic heavy ion accelerators. Cross sections are calculated for U-238 and Pu-239 fission induced by C-12, Si-28, Au-197, and U-238 projectiles. It is found that some of the cross sections can exceed 10 b.
Relativistic Shock Acceleration
International Nuclear Information System (INIS)
Duffy, P.; Downes, T.P.; Gallant, Y.A.; Kirk, J.G.
1999-01-01
In this paper we briefly review the basic theory of shock waves in relativistic hydrodynamics and magneto-hydrodynamics, emphasising some astrophysically interesting cases. We then present an overview of the theory of particle acceleration at such shocks describing the methods used to calculate the spectral indices of energetic particles. Recent results on acceleration at ultra-relativistic shocks are discussed. (author)
Directory of Open Access Journals (Sweden)
D T Tyler Flockhart
Full Text Available A central goal of population ecology is to identify the factors that regulate population growth. Monarch butterflies (Danaus plexippus in eastern North America re-colonize the breeding range over several generations that result in population densities that vary across space and time during the breeding season. We used laboratory experiments to measure the strength of density-dependent intraspecific competition on egg laying rate and larval survival and then applied our results to density estimates of wild monarch populations to model the strength of density dependence during the breeding season. Egg laying rates did not change with density but larvae at high densities were smaller, had lower survival, and weighed less as adults compared to lower densities. Using mean larval densities from field surveys resulted in conservative estimates of density-dependent population reduction that varied between breeding regions and different phases of the breeding season. Our results suggest the highest levels of population reduction due to density-dependent intraspecific competition occur early in the breeding season in the southern portion of the breeding range. However, we also found that the strength of density dependence could be almost five times higher depending on how many life-stages were used as part of field estimates. Our study is the first to link experimental results of a density-dependent reduction in vital rates to observed monarch densities in the wild and show that the effects of density dependent competition in monarchs varies across space and time, providing valuable information for developing robust, year-round population models in this migratory organism.
Density-dependent habitat selection and performance by a large mobile reef fish.
Lindberg, William J; Frazer, Thomas K; Portier, Kenneth M; Vose, Frederic; Loftin, James; Murie, Debra J; Mason, Doran M; Nagy, Brian; Hart, Mary K
2006-04-01
condition. Density-dependent habitat selection for shelter and individual growth dynamics were therefore interdependent ecological processes that help to explain how patchy reef habitat sustains gag production. Moreover, gag selected shelter at the expense of maximizing their growth. Thus, mobile reef fishes could experience density-dependent effects on growth, survival, and/or reproduction (i.e., demographic parameters) despite reduced stock sizes as a consequence of fishing.
Peh, Gary S L; Toh, Kah-Peng; Ang, Heng-Pei; Seah, Xin-Yi; George, Benjamin L; Mehta, Jodhbir S
2013-05-03
Global shortage of donor corneas greatly restricts the numbers of corneal transplantations performed yearly. Limited ex vivo expansion of primary human corneal endothelial cells is possible, and a considerable clinical interest exists for development of tissue-engineered constructs using cultivated corneal endothelial cells. The objective of this study was to investigate the density-dependent growth of human corneal endothelial cells isolated from paired donor corneas and to elucidate an optimal seeding density for their extended expansion in vitro whilst maintaining their unique cellular morphology. Established primary human corneal endothelial cells were propagated to the second passage (P2) before they were utilized for this study. Confluent P2 cells were dissociated and seeded at four seeding densities: 2,500 cells per cm2 ('LOW'); 5,000 cells per cm2 ('MID'); 10,000 cells per cm2 ('HIGH'); and 20,000 cells per cm2 ('HIGH(×2)'), and subsequently analyzed for their propensity to proliferate. They were also subjected to morphometric analyses comparing cell sizes, coefficient of variance, as well as cell circularity when each culture became confluent. At the two lower densities, proliferation rates were higher than cells seeded at higher densities, though not statistically significant. However, corneal endothelial cells seeded at lower densities were significantly larger in size, heterogeneous in shape and less circular (fibroblastic-like), and remained hypertrophic after one month in culture. Comparatively, cells seeded at higher densities were significantly homogeneous, compact and circular at confluence. Potentially, at an optimal seeding density of 10,000 cells per cm2, it is possible to obtain between 10 million to 25 million cells at the third passage. More importantly, these expanded human corneal endothelial cells retained their unique cellular morphology. Our results demonstrated a density dependency in the culture of primary human corneal endothelial
Density-dependent selection on mate search and evolution of Allee effects.
Berec, Luděk; Kramer, Andrew M; Bernhauerová, Veronika; Drake, John M
2018-01-01
Sexually reproducing organisms require males and females to find each other. Increased difficulty of females finding mates as male density declines is the most frequently reported mechanism of Allee effects in animals. Evolving more effective mate search may alleviate Allee effects, but may depend on density regimes a population experiences. In particular, high-density populations may evolve mechanisms that induce Allee effects which become detrimental when populations are reduced and maintained at a low density. We develop an individual-based, eco-genetic model to study how mating systems and fitness trade-offs interact with changes in population density to drive evolution of the rate at which males or females search for mates. Finite mate search rate triggers Allee effects in our model and we explore how these Allee effects respond to such evolution. We allow a population to adapt to several population density regimes and examine whether high-density populations are likely to reverse adaptations attained at low densities. We find density-dependent selection in most of scenarios, leading to search rates that result in lower Allee thresholds in populations kept at lower densities. This mainly occurs when fecundity costs are imposed on mate search, and provides an explanation for why Allee effects are often observed in anthropogenically rare species. Optimizing selection, where the attained trait value minimizes the Allee threshold independent of population density, depended on the trade-off between search and survival, combined with monogamy when females were searching. Other scenarios led to runaway selection on the mate search rate, including evolutionary suicide. Trade-offs involved in mate search may thus be crucial to determining how density influences the evolution of Allee effects. Previous studies did not examine evolution of a trait related to the strength of Allee effects under density variation. We emphasize the crucial role that mating systems, fitness
Normani, S. D.; Sykes, J. F.; Jensen, M. R.
2009-04-01
A high resolution sub-regional scale (84 km2) density-dependent, fracture zone network groundwater flow model with hydromechanical coupling and pseudo-permafrost, was developed from a larger 5734 km2 regional scale groundwater flow model of a Canadian Shield setting in fractured crystalline rock. The objective of the work is to illustrate aspects of regional and sub-regional groundwater flow that are relevant to the long-term performance of a hypothetical nuclear fuel repository. The discrete fracture dual continuum numerical model FRAC3DVS-OPG was used for all simulations. A discrete fracture zone network model delineated from surface features was superimposed onto an 789887 element flow domain mesh. Orthogonal fracture faces (between adjacent finite element grid blocks) were used to best represent the irregular discrete fracture zone network. The crystalline rock between these structural discontinuities was assigned properties characteristic of those reported for the Canadian Shield at the Underground Research Laboratory at Pinawa, Manitoba. Interconnectivity of permeable fracture features is an important pathway for the possibly relatively rapid migration of average water particles and subsequent reduction in residence times. The multiple 121000 year North American continental scale paleoclimate simulations are provided by W.R. Peltier using the University of Toronto Glacial Systems Model (UofT GSM). Values of ice sheet normal stress, and proglacial lake depth from the UofT GSM are applied to the sub-regional model as surface boundary conditions, using a freshwater head equivalent to the normal stress imposed by the ice sheet at its base. Permafrost depth is applied as a permeability reduction to both three-dimensional grid blocks and fractures that lie within the time varying permafrost zone. Two different paleoclimate simulations are applied to the sub-regional model to investigate the effect on the depth of glacial meltwater migration into the subsurface. In
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
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
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).
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...
Inflammation triggers emergency granulopoiesis through a density-dependent feedback mechanism.
Directory of Open Access Journals (Sweden)
Derek W Cain
Full Text Available Normally, neutrophil pools are maintained by homeostatic mechanisms that require the transcription factor C/EBPα. Inflammation, however, induces neutrophilia through a distinct pathway of "emergency" granulopoiesis that is dependent on C/EBPβ. Here, we show in mice that alum triggers emergency granulopoiesis through the IL-1RI-dependent induction of G-CSF. G-CSF/G-CSF-R neutralization impairs proliferative responses of hematopoietic stem and progenitor cells (HSPC to alum, but also abrogates the acute mobilization of BM neutrophils, raising the possibility that HSPC responses to inflammation are an indirect result of the exhaustion of BM neutrophil stores. The induction of neutropenia, via depletion with Gr-1 mAb or myeloid-specific ablation of Mcl-1, elicits G-CSF via an IL-1RI-independent pathway, stimulating granulopoietic responses indistinguishable from those induced by adjuvant. Notably, C/EBPβ, thought to be necessary for enhanced generative capacity of BM, is dispensable for increased proliferation of HSPC to alum or neutropenia, but plays a role in terminal neutrophil differentiation during granulopoietic recovery. We conclude that alum elicits a transient increase in G-CSF production via IL-1RI for the mobilization of BM neutrophils, but density-dependent feedback sustains G-CSF for accelerated granulopoiesis.
Effect of deformation and orientation on spin orbit density dependent nuclear potential
Mittal, Rajni; Kumar, Raj; Sharma, Manoj K.
2017-11-01
Role of deformation and orientation is investigated on spin-orbit density dependent part VJ of nuclear potential (VN=VP+VJ) obtained within semi-classical Thomas Fermi approach of Skyrme energy density formalism. Calculations are performed for 24-54Si+30Si reactions, with spherical target 30Si and projectiles 24-54Si having prolate and oblate shapes. The quadrupole deformation β2 is varying within range of 0.023 ≤ β2 ≤0.531 for prolate and -0.242 ≤ β2 ≤ -0.592 for oblate projectiles. The spin-orbit dependent potential gets influenced significantly with inclusion of deformation and orientation effect. The spin-orbit barrier and position gets significantly influenced by both the sign and magnitude of β2-deformation. Si-nuclei with β220. The possible role of spin-orbit potential on barrier characteristics such as barrier height, barrier curvature and on the fusion pocket is also probed. In reference to prolate and oblate systems, the angular dependence of spin-orbit potential is further studied on fusion cross-sections.
International Nuclear Information System (INIS)
Yang Heping; Magilnick, Nathaniel; Xia Meng; Lu, Shelly C.
2008-01-01
Hepatocyte growth factor (HGF) is a potent hepatocyte mitogen that exerts opposing effects depending on cell density. Glutathione (GSH) is the main non-protein thiol in mammalian cells that modulates growth and apoptosis. We previously showed that GSH level is inversely related to cell density of hepatocytes and is positively related to growth. Our current work examined whether HGF can modulate GSH synthesis in a cell density-dependent manner and how GSH in turn influence HGF's effects. We found HGF treatment of H4IIE cells increased cell GSH levels only under subconfluent density. The increase in cell GSH under low density was due to increased transcription of GSH synthetic enzymes. This correlated with increased protein levels and nuclear binding activities of c-Jun, c-Fos, p65, p50, Nrf1 and Nrf2 to the promoter region of these genes. HGF acts as a mitogen in H4IIE cells under low cell density and protects against tumor necrosis factor α (TNFα)-induced apoptosis by limiting JNK activation. However, HGF is pro-apoptotic under high cell density and exacerbates TNFα-induced apoptosis by potentiating JNK activation. The increase in cell GSH under low cell density allows HGF to exert its full mitogenic effect but is not necessary for its anti-apoptotic effect
A unified dislocation density-dependent physical-based constitutive model for cold metal forming
Schacht, K.; Motaman, A. H.; Prahl, U.; Bleck, W.
2017-10-01
Dislocation-density-dependent physical-based constitutive models of metal plasticity while are computationally efficient and history-dependent, can accurately account for varying process parameters such as strain, strain rate and temperature; different loading modes such as continuous deformation, creep and relaxation; microscopic metallurgical processes; and varying chemical composition within an alloy family. Since these models are founded on essential phenomena dominating the deformation, they have a larger range of usability and validity. Also, they are suitable for manufacturing chain simulations since they can efficiently compute the cumulative effect of the various manufacturing processes by following the material state through the entire manufacturing chain and also interpass periods and give a realistic prediction of the material behavior and final product properties. In the physical-based constitutive model of cold metal plasticity introduced in this study, physical processes influencing cold and warm plastic deformation in polycrystalline metals are described using physical/metallurgical internal variables such as dislocation density and effective grain size. The evolution of these internal variables are calculated using adequate equations that describe the physical processes dominating the material behavior during cold plastic deformation. For validation, the model is numerically implemented in general implicit isotropic elasto-viscoplasticity algorithm as a user-defined material subroutine (UMAT) in ABAQUS/Standard and used for finite element simulation of upsetting tests and a complete cold forging cycle of case hardenable MnCr steel family.
International Nuclear Information System (INIS)
Doyle, John Gerard; Perez-Suarez, David; Singh, Avninda; Chapman, Steven; Bryans, Paul; Summers, Hugh; Savin, Daniel Wolf
2010-01-01
Comparison of appropriate theoretically derived line ratios with observational data can yield estimates of a plasma's physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the assumption of excitation by electrons/protons followed by radiative decay. Furthermore, it is normal to use the so-called coronal approximation, i.e. one only considers ionization and recombination to and from the ground-state. A more accurate treatment is to include ionization/recombination to and from metastable levels. Here, we apply this to two lines from adjacent ionization stages, Mg IX 368 A and Mg X 625 A, which has been shown to be a very useful temperature diagnostic. At densities typical of coronal hole conditions, the difference between the electron temperature derived assuming the zero density limit compared with the electron density dependent ionization/recombination is small. This, however, is not the case for flares where the electron density is orders of magnitude larger. The derived temperature for the coronal hole at solar maximum is around 1.04 MK compared to just below 0.82 MK at solar minimum.
Quorum sensing and density-dependent dispersal in an aquatic model system.
Directory of Open Access Journals (Sweden)
Simon Fellous
Full Text Available Many organisms use cues to decide whether to disperse or not, especially those related to the composition of their environment. Dispersal hence sometimes depends on population density, which can be important for the dynamics and evolution of sub-divided populations. But very little is known about the factors that organisms use to inform their dispersal decision. We investigated the cues underlying density-dependent dispersal in inter-connected microcosms of the freshwater protozoan Paramecium caudatum. In two experiments, we manipulated (i the number of cells per microcosm and (ii the origin of their culture medium (supernatant from high- or low-density populations. We found a negative relationship between population density and rates of dispersal, suggesting the use of physical cues. There was no significant effect of culture medium origin on dispersal and thus no support for chemical cues usage. These results suggest that the perception of density - and as a result, the decision to disperse - in this organism can be based on physical factors. This type of quorum sensing may be an adaptation optimizing small scale monitoring of the environment and swarm formation in open water.
Thermodynamics of strange quark matter with the density-dependent bag constant
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The thermodynamics of strange quark matter with density dependent bag constant are studied self-consistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that in the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.
Thermodynamics of strange quark matter with the density-dependent bag constant
Institute of Scientific and Technical Information of China (English)
ZHU MingFeng; LIU GuangZhou; YU Zi; XU Yan; SONG WenTao
2009-01-01
The thermodynamics of strange quark matter with density dependent bag constant are studied selfconsistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term Is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,Indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that In the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.
Choice of the density-dependent effective interaction and alpha decay of heavy spherical nuclei
International Nuclear Information System (INIS)
Kadmenskij, S.G.; Ratis, Yu.L.; Rybak, K.S.; Furman, V.I.
1978-01-01
The parameters of density-dependent effective interaction are studied for some nuclei in the vicinity of a 208 Pb double-magic nucleus. Both nuclei having two nucleons (holes) over magic core and some superfluid nuclei are considered. It is found that the magnitudes of the matrix elements for the zero-range forces (delta forces) are more than three times larger in comparison with the case of the finite-range forces (f forces). Sets of parameters for the effective interaction, which does not lead to the superfluidity of nuclear matter are obtained. Besides, these parameters depend weakly on mass number. It is shown that the attractive part of interaction is substantially larger for the case of f forces than for the delta forces. The theoretical enhancement coefficients for the favoured α decay of 210 Po, 210 Pb and 224 Th nuclei are calculated. For the case of f forces a tendency to saturation of the enhancement coefficients with the increase of the shell-model basis is found
Schrader, Matthew; Jarrett, Benjamin J M; Kilner, Rebecca M
2015-04-01
Studies of siblings have focused mainly on their competitive interactions and to a lesser extent on their cooperation. However, competition and cooperation are at opposite ends on a continuum of possible interactions and the nature of these interactions may be flexible with ecological factors tipping the balance toward competition in some environments and cooperation in others. Here we show that the presence of parental care and the density of larvae on the breeding carcass change the outcome of sibling interactions in burying beetle broods. With full parental care there was a strong negative relationship between larval density and larval mass, consistent with sibling competition for resources. In the absence of care, initial increases in larval density had beneficial effects on larval mass but further increases in larval density reduced larval mass. This likely reflects a density-dependent shift between cooperation and competition. In a second experiment, we manipulated larval density and removed parental care. We found that the ability of larvae to penetrate the breeding carcass increased with larval density and that feeding within the carcass resulted in heavier larvae than feeding outside the carcass. However, larval density did not influence carcass decay. © 2015 The Author(s). Evolution published by Wiley Periodicals, Inc. on behalf of The Society for the Study of Evolution.
Phase separation driven by density-dependent movement: A novel mechanism for ecological patterns.
Liu, Quan-Xing; Rietkerk, Max; Herman, Peter M J; Piersma, Theunis; Fryxell, John M; van de Koppel, Johan
2016-12-01
Many ecosystems develop strikingly regular spatial patterns because of small-scale interactions between organisms, a process generally referred to as spatial self-organization. Self-organized spatial patterns are important determinants of the functioning of ecosystems, promoting the growth and survival of the involved organisms, and affecting the capacity of the organisms to cope with changing environmental conditions. The predominant explanation for self-organized pattern formation is spatial heterogeneity in establishment, growth and mortality, resulting from the self-organization processes. A number of recent studies, however, have revealed that movement of organisms can be an important driving process creating extensive spatial patterning in many ecosystems. Here, we review studies that detail movement-based pattern formation in contrasting ecological settings. Our review highlights that a common principle, where movement of organisms is density-dependent, explains observed spatial regular patterns in all of these studies. This principle, well known to physics as the Cahn-Hilliard principle of phase separation, has so-far remained unrecognized as a general mechanism for self-organized complexity in ecology. Using the examples presented in this paper, we explain how this movement principle can be discerned in ecological settings, and clarify how to test this mechanism experimentally. Our study highlights that animal movement, both in isolation and in unison with other processes, is an important mechanism for regular pattern formation in ecosystems. Copyright Â© 2016 Elsevier B.V. All rights reserved.
Abrams, Peter A
2009-09-01
Consumer-resource models are used to deduce the functional form of density dependence in the consumer population. A general approach to determining the form of consumer density dependence is proposed; this involves determining the equilibrium (or average) population size for a series of different harvest rates. The relationship between a consumer's mortality and its equilibrium population size is explored for several one-consumer/one-resource models. The shape of density dependence in the resource and the shape of the numerical and functional responses all tend to be "inherited" by the consumer's density dependence. Consumer-resource models suggest that density dependence will very often have both concave and convex segments, something that is impossible under the commonly used theta-logistic model. A range of consumer-resource models predicts that consumer population size often declines at a decelerating rate with mortality at low mortality rates, is insensitive to or increases with mortality over a wide range of intermediate mortalities, and declines at a rapidly accelerating rate with increased mortality when mortality is high. This has important implications for management and conservation of natural populations.
Eikeset, Anne Maria; Dunlop, Erin S; Heino, Mikko; Storvik, Geir; Stenseth, Nils C; Dieckmann, Ulf
2016-12-27
The relative roles of density dependence and life history evolution in contributing to rapid fisheries-induced trait changes remain debated. In the 1930s, northeast Arctic cod (Gadus morhua), currently the world's largest cod stock, experienced a shift from a traditional spawning-ground fishery to an industrial trawl fishery with elevated exploitation in the stock's feeding grounds. Since then, age and length at maturation have declined dramatically, a trend paralleled in other exploited stocks worldwide. These trends can be explained by demographic truncation of the population's age structure, phenotypic plasticity in maturation arising through density-dependent growth, fisheries-induced evolution favoring faster-growing or earlier-maturing fish, or a combination of these processes. Here, we use a multitrait eco-evolutionary model to assess the capacity of these processes to reproduce 74 y of historical data on age and length at maturation in northeast Arctic cod, while mimicking the stock's historical harvesting regime. Our results show that model predictions critically depend on the assumed density dependence of growth: when this is weak, life history evolution might be necessary to prevent stock collapse, whereas when a stronger density dependence estimated from recent data is used, the role of evolution in explaining fisheries-induced trait changes is diminished. Our integrative analysis of density-dependent growth, multitrait evolution, and stock-specific time series data underscores the importance of jointly considering evolutionary and ecological processes, enabling a more comprehensive perspective on empirically observed stock dynamics than previous studies could provide.
Ouyang, Fang; Hui, Cang; Ge, Saiying; Men, Xin-Yuan; Zhao, Zi-Hua; Shi, Pei-Jian; Zhang, Yong-Sheng; Li, Bai-Lian
2014-09-01
Understanding drivers of population fluctuation, especially for agricultural pests, is central to the provision of agro-ecosystem services. Here, we examine the role of endogenous density dependence and exogenous factors of climate and human activity in regulating the 37-year population dynamics of an important agricultural insect pest, the cotton bollworm (Helicoverpa armigera), in North China from 1975 to 2011. Quantitative time-series analysis provided strong evidence explaining long-term population dynamics of the cotton bollworm and its driving factors. Rising temperature and declining rainfall exacerbated the effect of agricultural intensification on continuously weakening the negative density dependence in regulating the population dynamics of cotton bollworms. Consequently, ongoing climate change and agricultural intensification unleashed the tightly regulated pest population and triggered the regional outbreak of H. armigera in 1992. Although the negative density dependence can effectively regulate the population change rate to fluctuate around zero at stable equilibrium levels before and after outbreak in the 1992, the population equilibrium jumped to a higher density level with apparently larger amplitudes after the outbreak. The results highlight the possibility for exogenous factors to induce pest outbreaks and alter the population regulating mechanism of negative density dependence and, thus, the stable equilibrium of the pest population, often to a higher level, posing considerable risks to the provision of agro-ecosystem services and regional food security. Efficient and timely measures of pest management in the era of Anthropocene should target the strengthening and revival of weakening density dependence caused by climate change and human activities.
Vereshchagin, Gregory V.; Aksenov, Alexey G.
2017-02-01
Preface; Acknowledgements; Acronyms and definitions; Introduction; Part I. Theoretical Foundations: 1. Basic concepts; 2. Kinetic equation; 3. Averaging; 4. Conservation laws and equilibrium; 5. Relativistic BBGKY hierarchy; 6. Basic parameters in gases and plasmas; Part II. Numerical Methods: 7. The basics of computational physics; 8. Direct integration of Boltzmann equations; 9. Multidimensional hydrodynamics; Part III. Applications: 10. Wave dispersion in relativistic plasma; 11. Thermalization in relativistic plasma; 12. Kinetics of particles in strong fields; 13. Compton scattering in astrophysics and cosmology; 14. Self-gravitating systems; 15. Neutrinos, gravitational collapse and supernovae; Appendices; Bibliography; Index.
Density-dependent reduction and induction of milkweed cardenolides by a sucking insect herbivore.
Martel, John W; Malcolm, Stephen B
2004-03-01
The effect of aphid population size on host-plant chemical defense expression and the effect of plant defense on aphid population dynamics were investigated in a milkweed-specialist herbivore system. Density effects of the aposematic oleander aphid, Aphis nerii, on cardenolide expression were measured in two milkweed species, Asclepias curassavica and A. incarnata. These plants vary in constitutive chemical investment with high mean cardenolide concentration in A. curassavica and low to zero in A. incarnata. The second objective was to determine whether cardenolide expression in these two host plants impacts mean A. nerii colony biomass (mg) and density. Cardenolide concentration (microgram/g) of A. curassavica in both aphid-treated leaves and opposite, herbivore-free leaves decreased initially in comparison with aphid-free controls, and then increased significantly with A. nerii density. Thus, A. curassavica responds to aphid herbivory initially with density-dependent phytochemical reduction, followed by induction of cardenolides to concentrations above aphid-free controls. In addition, mean cardenolide concentration of aphid-treated leaves was significantly higher than that of opposite, herbivore-free leaves. Therefore, A. curassavica induction is strongest in herbivore-damage tissue. Conversely, A. incarnata exhibited no such chemical response to aphid herbivory. Furthermore, neither host plant responded chemically to herbivore feeding duration time (days) or to the interaction between herbivore initial density and feeding duration time. There were also no significant differences in mean colony biomass or population density of A. nerii reared on high cardenolide (A. curassavica) and low cardenolide (A. incarnata) hosts.
Directory of Open Access Journals (Sweden)
Jan Horbowy
Full Text Available Biomass reconstructions to pre-assessment periods for commercially important and exploitable fish species are important tools for understanding long-term processes and fluctuation on stock and ecosystem level. For some stocks only fisheries statistics and fishery dependent data are available, for periods before surveys were conducted. The methods for the backward extension of the analytical assessment of biomass for years for which only total catch volumes are available were developed and tested in this paper. Two of the approaches developed apply the concept of the surplus production rate (SPR, which is shown to be stock density dependent if stock dynamics is governed by classical stock-production models. The other approach used a modified form of the Schaefer production model that allows for backward biomass estimation. The performance of the methods was tested on the Arctic cod and North Sea herring stocks, for which analytical biomass estimates extend back to the late 1940s. Next, the methods were applied to extend biomass estimates of the North-east Atlantic mackerel from the 1970s (analytical biomass estimates available to the 1950s, for which only total catch volumes were available. For comparison with other methods which employs a constant SPR estimated as an average of the observed values, was also applied. The analyses showed that the performance of the methods is stock and data specific; the methods that work well for one stock may fail for the others. The constant SPR method is not recommended in those cases when the SPR is relatively high and the catch volumes in the reconstructed period are low.
Ross, Megan V; Alisauskas, Ray T; Douglas, David C; Kellett, Dana K
2017-07-01
A full understanding of population dynamics depends not only on estimation of mechanistic contributions of recruitment and survival, but also knowledge about the ecological processes that drive each of these vital rates. The process of recruitment in particular may be protracted over several years, and can depend on numerous ecological complexities until sexually mature adulthood is attained. We addressed long-term declines (23 breeding seasons, 1992-2014) in the per capita production of young by both Ross's Geese (Chen rossii) and Lesser Snow Geese (Chen caerulescens caerulescens) nesting at Karrak Lake in Canada's central Arctic. During this period, there was a contemporaneous increase from 0.4 to 1.1 million adults nesting at this colony. We evaluated whether (1) density-dependent nutritional deficiencies of pre-breeding females or (2) phenological mismatch between peak gosling hatch and peak forage quality, inferred from NDVI on the brood-rearing areas, may have been behind decadal declines in the per capita production of goslings. We found that, in years when pre-breeding females arrived to the nesting grounds with diminished nutrient reserves, the proportional composition of young during brood-rearing was reduced for both species. Furthermore, increased mismatch between peak gosling hatch and peak forage quality contributed additively to further declines in gosling production, in addition to declines caused by delayed nesting with associated subsequent negative effects on clutch size and nest success. The degree of mismatch increased over the course of our study because of advanced vegetation phenology without a corresponding advance in Goose nesting phenology. Vegetation phenology was significantly earlier in years with warm surface air temperatures measured in spring (i.e., 25 May-30 June). We suggest that both increased phenological mismatch and reduced nutritional condition of arriving females were behind declines in population-level recruitment, leading
Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus).
Vas, Judit; Andersen, Inger Lise
2015-01-01
Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus) in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e., distance travelled, nearest and furthest neighbour distance) and activity budgets (e.g., resting, feeding, social activities) were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period). The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation.
Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus.
Directory of Open Access Journals (Sweden)
Judit Vas
Full Text Available Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e., distance travelled, nearest and furthest neighbour distance and activity budgets (e.g., resting, feeding, social activities were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period. The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation.
Ross, Megan V.; Alisaukas, Ray T.; Douglas, David C.; Kellett, Dana K.
2017-01-01
A full understanding of population dynamics depends not only on estimation of mechanistic contributions of recruitment and survival, but also knowledge about the ecological processes that drive each of these vital rates. The process of recruitment in particular may be protracted over several years, and can depend on numerous ecological complexities until sexually mature adulthood is attained. We addressed long-term declines (23 breeding seasons, 1992–2014) in the per capita production of young by both Ross's Geese (Chen rossii) and Lesser Snow Geese (Chen caerulescens caerulescens) nesting at Karrak Lake in Canada's central Arctic. During this period, there was a contemporaneous increase from 0.4 to 1.1 million adults nesting at this colony. We evaluated whether (1) density-dependent nutritional deficiencies of pre-breeding females or (2) phenological mismatch between peak gosling hatch and peak forage quality, inferred from NDVI on the brood-rearing areas, may have been behind decadal declines in the per capita production of goslings. We found that, in years when pre-breeding females arrived to the nesting grounds with diminished nutrient reserves, the proportional composition of young during brood-rearing was reduced for both species. Furthermore, increased mismatch between peak gosling hatch and peak forage quality contributed additively to further declines in gosling production, in addition to declines caused by delayed nesting with associated subsequent negative effects on clutch size and nest success. The degree of mismatch increased over the course of our study because of advanced vegetation phenology without a corresponding advance in Goose nesting phenology. Vegetation phenology was significantly earlier in years with warm surface air temperatures measured in spring (i.e., 25 May–30 June). We suggest that both increased phenological mismatch and reduced nutritional condition of arriving females were behind declines in population-level recruitment
Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus)
Vas, Judit; Andersen, Inger Lise
2015-01-01
Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus) in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e. distance travelled, nearest and furthest neighbour distance) and activity budgets (e.g. resting, feeding, social activities) were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period). The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation. PMID:26657240
Plasma relativistic microwave electronics
International Nuclear Information System (INIS)
Kuzelev, M.V.; Loza, O.T.; Rukhadze, A.A.; Strelkov, P.S.; Shkvarunets, A.G.
2001-01-01
One formulated the principles of plasma relativistic microwave electronics based on the induced Cherenkov radiation of electromagnetic waves at interaction of a relativistic electron beam with plasma. One developed the theory of plasma relativistic generators and accelerators of microwave radiation, designed and studied the prototypes of such devices. One studied theoretically the mechanisms of radiation, calculated the efficiencies and the frequency spectra of plasma relativistic microwave generators and accelerators. The theory findings are proved by the experiment: intensity of the designed sources of microwave radiation is equal to 500 μW, the frequency of microwave radiation is increased by 7 times (from 4 up to 28 GHz), the width of radiation frequency band may vary from several up to 100%. The designed sources of microwave radiation are no else compared in the electronics [ru
Relativistic QRPA Calculation of β-Decay Rates of r-process Nuclei
International Nuclear Information System (INIS)
Marketin, T.; Paar, N.; Niksic, T.; Vretenar, D.; Ring, P.
2009-01-01
A systematic, fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Analysis is performed on a large number of nuclei from the valley of β stability towards the neutron drip-line. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA (pn-RQRPA) using the same interaction that was used in the RHB equations.
Energy Technology Data Exchange (ETDEWEB)
Antippa, Adel F [Departement de Physique, Universite du Quebec a Trois-Rivieres, Trois-Rivieres, Quebec G9A 5H7 (Canada)
2009-05-15
We solve the problem of the relativistic rocket by making use of the relation between Lorentzian and Galilean velocities, as well as the laws of superposition of successive collinear Lorentz boosts in the limit of infinitesimal boosts. The solution is conceptually simple, and technically straightforward, and provides an example of a powerful method that can be applied to a wide range of special relativistic problems of linear acceleration.
Exact Relativistic `Antigravity' Propulsion
Felber, Franklin S.
2006-01-01
The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.
International Nuclear Information System (INIS)
Strange, P.
2010-01-01
Quantum revivals are now a well-known phenomena within nonrelativistic quantum theory. In this Letter we display the effects of relativity on revivals and quantum carpets. It is generally believed that revivals do not occur within a relativistic regime. Here we show that while this is generally true, it is possible, in principle, to set up wave packets with specific mathematical properties that do exhibit exact revivals within a fully relativistic theory.
Relativistic viscoelastic fluid mechanics
International Nuclear Information System (INIS)
Fukuma, Masafumi; Sakatani, Yuho
2011-01-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Relativistic viscoelastic fluid mechanics.
Fukuma, Masafumi; Sakatani, Yuho
2011-08-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Dissipative relativistic hydrodynamics
International Nuclear Information System (INIS)
Imshennik, V.S.; Morozov, Yu.I.
1989-01-01
Using the comoving reference frame in the general non-inertial case, the relativistic hydrodynamics equations are derived with an account for dissipative effects in the matter. From the entropy production equation, the exact from for the dissipative tensor components is obtained. As a result, the closed system of equations of dissipative relativistic hydrodynamics is obtained in the comoving reference frame as a relativistic generalization of the known Navier-Stokes equations for Lagrange coordinates. Equations of relativistic hydrodynamics with account for dissipative effects in the matter are derived using the assocoated reference system in general non-inertial case. True form of the dissipative tensor components is obtained from entropy production equation. Closed system of equations for dissipative relativistic hydrodynamics is obtained as a result in the assocoated reference system (ARS) - relativistic generalization of well-known Navier-Stokes equations for Lagrange coordinates. Equation system, obtained in this paper for ARS, may be effectively used in numerical models of explosive processes with 10 51 erg energy releases which are characteristic for flashes of supernovae, if white dwarf type compact target suggested as presupernova
Czech Academy of Sciences Publication Activity Database
Vlasáková, Blanka
2015-01-01
Roč. 31, Part 1 (2015), s. 95-98 ISSN 0266-4674 R&D Projects: GA ČR GPP505/12/P039 Institutional support: RVO:67985939 Keywords : Clusia * ockroach * density dependence Subject RIV: EF - Botanics Impact factor: 0.975, year: 2015
The effects of density dependent resource limitation on size of wild reindeer.
Skogland, Terje
1983-11-01
A density-dependent decrement in size for wild reindeer from 12 different Norwegian herds at 16 different densities was shown using lower jawbone-length as the criterion of size. This criterion was tested and found to adequately predict body size of both bucks and does. Lactation in does did not affect jaw length but significantly affected dressed weights.A decrement in the size of does as a result of gross density was found. This size decrement was further analysed in relation to the habitat densities in winter (R 2 =0.85) and in summer (R 2 =0.75) separately, in order to estimate the relative effects of each factor. For herds with adequate food in winter (no signs of overgrazing of lichens) density in relation to summer habitat and mires yielded the highest predictive power in a multiple regression. For herds with adequate summer pastures, densities per winter habitat and lichen volumes showed likewise a highly significant correlation. The inclusion of the lichen volume data in the regression increased its predictive power. The major effect of resource limitation was to delay the time of calving because a maternal carry-over effect allowed the calf a shorter period of growth to be completed during its first summer. Neonate size at birth was highly correlated with maternal size regardless of the mean calving date although the latter was significantly delayed for small-sized does in food resource-limited herds. Likewise the postnatal growth rate of all calves were not significantly different during 50 days postpartum regardless of maternal conditions in winter feeding. The summer growth rates of bucks ≧1 year did not vary significantly between herds. The age of maturity of food resource-limited does was delayed by one year and growth ceased after the initiation of reproduction. This shows that under conditions of limited resources the does with delayed births of calves allocated less energy to body growth simply because they had less time to replenish body
Impact of spin-orbit density dependent potential in heavy ion reactions forming Se nuclei
Energy Technology Data Exchange (ETDEWEB)
Rajni; Sharma, Ishita; Sharma, Manoj K. [Thapar University, School of Physics and Materials Science, Patiala (India); Jain, Deepika [Mata Gujri College, Department of Physics, Fatehgarh Sahib (India)
2017-10-15
The Skyrme energy density formalism is employed to explore the effect of spin-orbit interaction potential by considering a two nucleon transfer process via various entrance channels such as {sup 23}Na + {sup 49}V, {sup 25}Mg + {sup 47}Ti, {sup 27}Al + {sup 45}Sc, {sup 29}Si + {sup 43}Ca and {sup 31}P + {sup 41}K, all forming the same compound system {sup 72}Se*, using both spherical as well as quadrupole deformed (β{sub 2}) nuclei. For spherical nuclei, the spin-orbit density part V{sub J} of nuclear potential remains unaffected with the transfer of two nucleons from the target to the projectile, however, show notable variation in magnitude after inclusion of deformation effects. Likewise, deformations play an important role in the spin-orbit density independent part V{sub P}, as the fusion pocket start appears, which otherwise diminish for the spherical nuclei. Further, the effect of an increase in the N/Z ratio of Se is explored on V{sub J} as well as V{sub P} and results are compared with transfer channels. In addition to this, the role of double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}) with relative contribution of the isoscalar and isovector parts of spin-orbit strength is explored in view of SkI2, SkI3 and SkI4 Skyrme forces. Beside this, the decay path of {sup 72}Se* nucleus formed in {sup 27}Al + {sup 45}Sc reaction is investigated within the framework of dynamical cluster decay model (DCM), where the nuclear proximity potential is obtained by both Skyrme energy density formalism (SEDF) and proximity pocket formula. The fusion hindrance in the {sup 27}Al + {sup 45}Sc reaction is also addressed via the barrier lowering parameter ΔV{sub B}. Finally, the contribution of spin-orbit density dependent interaction potential is estimated for the {sup 27}Al + {sup 45}Sc reaction using single (W{sub 0} or W{sub 0}{sup '}) and double spin-orbit parameters (W{sub 0} and W{sub 0}{sup '}). (orig.)
Density-dependent effects of ants on selection for bumble bee pollination in Polemonium viscosum.
Galen, Candace; Geib, Jennifer C
2007-05-01
Mutualisms are commonly exploited by cheater species that usurp rewards without providing reciprocal benefits. Yet most studies of selection between mutualist partners ignore interactions with third species and consequently overlook the impact of cheaters on evolution in the mutualism. Here, we explicitly investigate how the abundance of nectar-thieving ants (cheaters) influences selection in a pollination mutualism between bumble bees and the alpine skypilot, Polemonium viscosum. As suggested in past work with this species, bumble bees accounted for most of the seed production (78% +/- 6% [mean +/- SE]) in our high tundra study population and, in the absence of ants, exerted strong selection for large flowers. We tested for indirect effects of ant abundance on seed set through bumble bee pollination services (pollen delivery and pollen export) and a direct effect through flower damage. Ants reduced seed set per flower by 20% via flower damage. As ant density increased within experimental patches, the rate of flower damage rose, but pollen delivery and export did not vary significantly, showing that indirect effects of increased cheater abundance on pollinator service are negligible in this system. To address how ants affect selection for plant participation in the pollination mutualism we tested the impact of ant abundance on selection for bumble bee-mediated pollination. Results show that the impact of ants on fitness (seed set) accruing under bumble bee pollination is density dependent in P. viscosum. Selection for bumble bee pollination declined with increasing ant abundance in experimental patches, as predicted if cheaters constrain fitness returns of mutualist partner services. We also examined how ant abundance influences selection on flower size, a key component of plant investment in bumble bee pollination. We predicted that direct effects of ants would constrain bumble bee selection for large flowers. However, selection on flower size was significantly
Directory of Open Access Journals (Sweden)
Mark C Ladd
2016-12-01
Full Text Available AbstractCoral restoration is gaining traction as a viable strategy to help restore degraded reefs. While the nascent field of coral restoration has rapidly progressed in the past decade, significant knowledge gaps remain regarding the drivers of restoration success that may impede our ability to effectively restore coral reef communities. Here, we conducted a field experiment to investigate the influence of coral density on the growth, habitat production, and survival of corals outplanted for restoration. We used nursery-raised colonies of Acropora cervicornis to experimentally establish populations of corals with either 3, 6, 12, or 24 corals within 4m2 plots, generating a gradient of coral densities ranging from 0.75 corals m-2 to 12 corals m-2. After 13 months we found that density had a significant effect on the growth, habitat production, and survivorship of restored corals. We found that coral survivorship increased as colony density decreased. Importantly, the signal of density dependent effects was context dependent. Our data suggest that positive density dependent effects influenced habitat production at densities of 3 corals m-2, but further increases in density resulted in negative density dependent effects with decreasing growth and survivorship of corals. These findings highlight the importance of density dependence for coral restoration planning and demonstrate the need to evaluate the influence of density for other coral species used for restoration. Further work focused on the mechanisms causing density dependence such as increased herbivory, rapid disease transmission, or altered predation rates are important next steps to advance our ability to effectively restore coral reefs.
Relativistic and non-relativistic studies of nuclear matter
Banerjee, MK; Tjon, JA
2002-01-01
We point out that the differences between the results of the non-relativistic lowest order Brueckner theory (LOBT) and the relativistic Dirac-Brueckner analysis predominantly arise from two sources. Besides effects from a nucleon mass modification M* in nuclear medium we have in a relativistic
Relativistic quantum mechanics
International Nuclear Information System (INIS)
Ollitrault, J.Y.
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.)
Relativistic solitons and pulsars
Energy Technology Data Exchange (ETDEWEB)
Karpman, V I [Inst. of Terrestrial Magnetism, Ionosphere, and Radio-Wave Propagation, Moscow; Norman, C A; ter Haar, D; Tsytovich, V N
1975-05-01
A production mechanism for stable electron bunches or sheets of localized electric fields is investigated which may account for pulsar radio emission. Possible soliton phenomena in a one-dimensional relativistic plasma are analyzed, and it is suggested that the motion of a relativistic soliton, or ''relaton'', along a curved magnetic-field line may produce radio emission with the correct polarization properties. A general MHD solution is obtained for relatons, the radiation produced by a relativistic particle colliding with a soliton is evaluated, and the emission by a soliton moving along a curved field line is estimated. It is noted that due to a number of severe physical restrictions, curvature radiation is not a very likely solution to the problem of pulsar radio emission. (IAA)
Relativistic quantum mechanics
Horwitz, Lawrence P
2015-01-01
This book describes a relativistic quantum theory developed by the author starting from the E.C.G. Stueckelberg approach proposed in the early 40s. In this framework a universal invariant evolution parameter (corresponding to the time originally postulated by Newton) is introduced to describe dynamical evolution. This theory is able to provide solutions for some of the fundamental problems encountered in early attempts to construct a relativistic quantum theory. A relativistically covariant construction is given for which particle spins and angular momenta can be combined through the usual rotation group Clebsch-Gordan coefficients. Solutions are defined for both the classical and quantum two body bound state and scattering problems. The recently developed quantum Lax-Phillips theory of semigroup evolution of resonant states is described. The experiment of Lindner and coworkers on interference in time is discussed showing how the property of coherence in time provides a simple understanding of the results. Th...
Relativistic theories of materials
Bressan, Aldo
1978-01-01
The theory of relativity was created in 1905 to solve a problem concerning electromagnetic fields. That solution was reached by means of profound changes in fundamental concepts and ideas that considerably affected the whole of physics. Moreover, when Einstein took gravitation into account, he was forced to develop radical changes also in our space-time concepts (1916). Relativistic works on heat, thermodynamics, and elasticity appeared as early as 1911. However, general theories having a thermodynamic basis, including heat conduction and constitutive equations, did not appear in general relativity until about 1955 for fluids and appeared only after 1960 for elastic or more general finitely deformed materials. These theories dealt with materials with memory, and in this connection some relativistic versions of the principle of material indifference were considered. Even more recently, relativistic theories incorporating finite deformations for polarizable and magnetizable materials and those in which couple s...
Handbook of relativistic quantum chemistry
International Nuclear Information System (INIS)
Liu, Wenjian
2017-01-01
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
Handbook of relativistic quantum chemistry
Energy Technology Data Exchange (ETDEWEB)
Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering
2017-03-01
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
Coupled state analysis of electron excitations in asymmetric collision systems
International Nuclear Information System (INIS)
Mehler, G.; Reus, T. de; Mueller, U.; Reinhardt, J.; Mueller, B.; Greiner, W.; Soff, G.
1985-01-01
A coupled channel formalism is presented, using relativistic basis states of the target atom. Screening effects are incorporated by means of an effective potential of Hartree-Fock-Slater type. Relativistic wave packets are employed for the description of the continuum. The impact parameter dependence of the K-hole production in p-Ag collisions is calculated, including quadrupole contributions of the projectile Coulomb potential. The results are compared with experimental data. (orig.)
Biquaternions and relativistic kinematics
International Nuclear Information System (INIS)
Bogush, A.A.; Kurochkin, Yu.A.; Fedorov, F.I.
1979-01-01
The problems concerning the use of quaternion interpretation of the Lorentz group vector parametrization are considered for solving relativistic kinematics problems. A vector theory convenient for describing the characteristic features of the Lobachevsky space is suggested. The kinematics of elementary particle scattering is investigated on the basis of this theory. A synthesis of vector parametrization and of quaternion calculation has been shown to lead to natural formulation of the theory of vectors in the three-dimensional Lobachevsky space, realized on mass hyperboloids of relativistic particles
Relativistic heavy ion collisions
International Nuclear Information System (INIS)
Barz, H.W.; Kaempfer, B.; Schulz, H.
1984-12-01
An elementary introduction is given into the scenario of relativistic heavy ion collisions. It deals with relativistic kinematics and estimates of energy densities, extrapolations of the present knowledge of hadron-hadron and hadron-nuleus to nucleus-nucleus collisions, the properties of the quark-gluon plasma and the formation of the plasma and possible experimental signatures. Comments are made on a cosmic ray experiment which could be interpreted as a first indication of the quark-gluon phase of the matter. (author)
Relativistic particle in a box
Alberto, P.; Fiolhais, Carlos; Gil, Victor
1996-01-01
The problem of a relativistic spin 1/2 particle confined to a one-dimensional box is solved in a way that resembles closely the solution of the well known quantum-mechanical textbook problem of a non-relativistic particle in a box. The energy levels and probability density are computed and compared with the non-relativistic case
Directory of Open Access Journals (Sweden)
Rasmus Kaspersson
Full Text Available While the prevalence of density-dependence is well-established in population ecology, few field studies have investigated its underlying mechanisms and their relative population-level importance. Here, we address these issues, and more specifically, how differences in body-size influence population regulation. For this purpose, two experiments were performed in a small coastal stream on the Swedish west coast, using juvenile brown trout (Salmo trutta as a study species. We manipulated densities of large and small individuals, and observed effects on survival, migration, condition and individual growth rate in a target group of intermediate-sized individuals. The generality of the response was investigated by reducing population densities below and increasing above the natural levels (removing and adding large and small individuals. Reducing the density (relaxing the intensity of competition had no influence on the response variables, suggesting that stream productivity was not a limiting factor at natural population density. Addition of large individuals resulted in a negative density-dependent response, while no effect was detected when adding small individuals or when maintaining the natural population structure. We found that the density-dependent response was revealed as reduced growth rate rather than increased mortality and movement, an effect that may arise from exclusion to suboptimal habitats or increased stress levels among inferior individuals. Our findings confirm the notion of interference competition as the primary mode of competition in juvenile salmonids, and also show that the feedback-mechanisms of density-dependence are primarily acting when increasing densities above their natural levels.
International Nuclear Information System (INIS)
Laricchia, G.; Charlton, M.; Beling, C.D.; Griffith, T.C.
1987-01-01
Positron lifetime experiments have been performed on H 2 gas at temperatures between 77 and 297 K and in the density range from 12-160 Amagat. The extracted parameters are discussed in terms of current models. In the case of the positronium fraction it has been found that the observed density dependence can, in part, be interpreted using a combined Ore and spur model. (author)
Sofaer, Helen R; Sillett, T Scott; Langin, Kathryn M; Morrison, Scott A; Ghalambor, Cameron K
2014-07-01
Ecological factors often shape demography through multiple mechanisms, making it difficult to identify the sources of demographic variation. In particular, conspecific density can influence both the strength of competition and the predation rate, but density-dependent competition has received more attention, particularly among terrestrial vertebrates and in island populations. A better understanding of how both competition and predation contribute to density-dependent variation in fecundity can be gained by partitioning the effects of density on offspring number from its effects on reproductive failure, while also evaluating how biotic and abiotic factors jointly shape demography. We examined the effects of population density and precipitation on fecundity, nest survival, and adult survival in an insular population of orange-crowned warblers (Oreothlypis celata) that breeds at high densities and exhibits a suite of traits suggesting strong intraspecific competition. Breeding density had a negative influence on fecundity, but it acted by increasing the probability of reproductive failure through nest predation, rather than through competition, which was predicted to reduce the number of offspring produced by successful individuals. Our results demonstrate that density-dependent nest predation can underlie the relationship between population density and fecundity even in a high-density, insular population where intraspecific competition should be strong.
Miller, Tom E X
2007-07-01
1. It is widely accepted that density-dependent processes play an important role in most natural populations. However, persistent challenges in our understanding of density-dependent population dynamics include evaluating the shape of the relationship between density and demographic rates (linear, concave, convex), and identifying extrinsic factors that can mediate this relationship. 2. I studied the population dynamics of the cactus bug Narnia pallidicornis on host plants (Opuntia imbricata) that varied naturally in relative reproductive effort (RRE, the proportion of meristems allocated to reproduction), an important plant quality trait. I manipulated per-plant cactus bug densities, quantified subsequent dynamics, and fit stage-structured models to the experimental data to ask if and how density influences demographic parameters. 3. In the field experiment, I found that populations with variable starting densities quickly converged upon similar growth trajectories. In the model-fitting analyses, the data strongly supported a model that defined the juvenile cactus bug retention parameter (joint probability of surviving and not dispersing) as a nonlinear decreasing function of density. The estimated shape of this relationship shifted from concave to convex with increasing host-plant RRE. 4. The results demonstrate that host-plant traits are critical sources of variation in the strength and shape of density dependence in insects, and highlight the utility of integrated experimental-theoretical approaches for identifying processes underlying patterns of change in natural populations.
Relativistic impulse dynamics.
Swanson, Stanley M
2011-08-01
Classical electrodynamics has some annoying rough edges. The self-energy of charges is infinite without a cutoff. The calculation of relativistic trajectories is difficult because of retardation and an average radiation reaction term. By reconceptuallizing electrodynamics in terms of exchanges of impulses rather than describing it by forces and potentials, we eliminate these problems. A fully relativistic theory using photonlike null impulses is developed. Numerical calculations for a two-body, one-impulse-in-transit model are discussed. A simple relationship between center-of-mass scattering angle and angular momentum was found. It reproduces the Rutherford cross section at low velocities and agrees with the leading term of relativistic distinguishable-particle quantum cross sections (Møller, Mott) when the distance of closest approach is larger than the Compton wavelength of the particle. Magnetism emerges as a consequence of viewing retarded and advanced interactions from the vantage point of an instantaneous radius vector. Radiation reaction becomes the local conservation of energy-momentum between the radiating particle and the emitted impulse. A net action is defined that could be used in developing quantum dynamics without potentials. A reinterpretation of Newton's laws extends them to relativistic motion.
Non-relativistic supersymmetry
International Nuclear Information System (INIS)
Clark, T.E.; Love, S.T.
1984-01-01
The most general one- and two-body hamiltonian invariant under galilean supersymmetry is constructed in superspace. The corresponding Feynman rules are given for the superfield Green functions. As demonstrated by a simple example, it is straightforward to construct models in which the supersymmetry is spontaneously broken by the non-relativistic vacuum. (orig.)
International Nuclear Information System (INIS)
Contopoulos, G.
1983-01-01
In this paper, three main areas of relativistic stellar dynamics are reviewed: (a) The dynamics of clusters, or nuclei of galaxies, of very high density; (b) The dynamics of systems containing a massive black hole; and (c) The dynamics of particles (and photons) in an expanding Universe. The emphasis is on the use of orbit perturbations. (Auth.)
Directory of Open Access Journals (Sweden)
Bialynicki-Birula Iwo
2014-01-01
Full Text Available Original definition of the Wigner function can be extended in a natural manner to relativistic domain in the framework of quantum field theory. Three such generalizations are described. They cover the cases of the Dirac particles, the photon, and the full electromagnetic field.
Antippa, Adel F.
2009-01-01
We solve the problem of the relativistic rocket by making use of the relation between Lorentzian and Galilean velocities, as well as the laws of superposition of successive collinear Lorentz boosts in the limit of infinitesimal boosts. The solution is conceptually simple, and technically straightforward, and provides an example of a powerful…